Articles

For those of your who like statistics and citation scores; these are compiled here from the Web of Science and here on Google Scholar.

2019

Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds

S. Jawahery, N. Rampal, S. M. Moosavi, M. Witman, and B. Smit, Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds J. Chem. Theory Comput.  (2019) http://dx.doi.org/10.1021/acs.jctc.9b00135

A Combined NMR and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks

V. J. Witherspoon, R. Mercado, E. Braun, A. K. Mace, J. E. Bachman, J. R. Long, B. Blümich, B. Smit, and J. A. Reimer, A Combined NMR and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks

Pushing the limit of Cs incorporation into FAPbBr3 perovskite to enhance solar cells performances

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A. A. Sutanto, V. I. E. Queloz, I. Garcia-Benito, K. Laasonen, B. Smit, M. K. Nazeeruddin, O. A. Syzgantseva, and G. Grancini, Pushing the limit of Cs incorporation into FAPbBr3 perovskite to enhance solar cells performances

Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor

S. L. Anderson, P. G. Boyd, A. Gładysiak, T. N. Nguyen, R. G. Palgrave, D. Kubicki, L. Emsley, D. Bradshaw, M. J. Rosseinsky, B. Smit, and K. C. Stylianou, Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor

Metal Substitution as the Method of Modifying Electronic Structure of Metal-Organic Framework

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M. A. Syzgantseva, C. P. Ireland, F. M. Ebrahim, B. Smit, and O. A. Syzgantseva, Metal Substitution as the Method of Modifying Electronic Structure of Metal-Organic Frameworks J Am Chem Soc  (2019) http://dx.doi.org/10.1021/jacs.8b13667

DORI Reveals the Influence of Non-covalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

B. Meyer, S. D. Barthel, A. K. Mace, L. Vannay, B. Guillot, B. Smit, and C. Corminboeuf, DORI Reveals the Influence of Non-covalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure J Phys Chem Lett  (2019)

An automated multi-scale approach to predict self-diffusion from a potential energy field

A. K. Mace, S. D. Barthel, and B. Smit, An automated multi-scale approach to predict self-diffusion from a potential energy field J. Chem. Theory Comput.  (2019) 15 (4), 2127–2141  http://dx.doi.org/10.1021/acs.jctc.8b01255

Capturing chemical intuition in synthesis of metal-organic frameworks

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S. M. Moosavi, A. Chidambaram, L. Talirz, M. Haranczyk, K. C. Stylianou, and B. Smit, Capturing chemical intuition in synthesis of metal-organic frameworks Nat Commun 10 (1), 539 (2019) http://dx.doi.org/10.1038/s41467-019-08483-9

Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials

D. Ongari, P. G. Boyd, O. Kadioglu, A. K. Mace, S. Keskin, and B. Smit, Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials J. Chem. Theory Comput. 15 (1), 382 (2019) http://dx.doi.org/10.1021/acs.jctc.8b00669


2018

Concurrent Photocatalytic Hydrogen Generation and Dye Degradation Using MIL-125-NH2 under Visible Light Irradiation

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S. Kampouri, T. N. Nguyen, M. Spodaryk, R. G. Palgrave, A. Züttel, B. Smit, and K. C. Stylianou, Concurrent Photocatalytic Hydrogen Generation and Dye Degradation Using MIL-125-NH2 under Visible Light Irradiation Adv Funct Mater,  28, 1806368 (2018)

Flat-histogram Monte Carlo as an efficient tool to evaluate adsorption processes involving rigid and deformable molecules

M. Witman, N. A. Mahynski, and B. Smit, Flat-histogram Monte Carlo as an efficient tool to evaluate adsorption processes involving rigid and deformable molecules J Chem Theory Comput 14 (12), 6149 (2018) http://dx.doi.org/10.1021/acs.jctc.8b00534

A bi-porous metal–organic framework with tuneable CO2/CH4 separation performance facilitated by intrinsic flexibility

A. Gładysiak, K. S. Deeg, I. Dovgaliuk, A. Chidambaram, K. Ordiz, P. G. Boyd, S. M. Moosavi, D. Ongari, J. A. R. Navarro, B. Smit, and K. C. Stylianou, A bi-porous metal–organic framework with tuneable CO2/CH4 separation performance facilitated by intrinsic flexibility

Photocatalytic Hydrogen Generation from a Visible-light Responsive Metal-organic Framework System: Stability versus Activity of Molybdenum Sulfide Co-catalysts

T. N. Nguyen, S. Kampouri, B. Valizadeh, W. Luo, D. Ongari, O. M. Planes, A. Zuttel, B. Smit, and K. C. Stylianou, Photocatalytic Hydrogen Generation from a Visible-light Responsive Metal-organic Framework System: Stability versus Activity of Molybdenum Sulfide Co-catalysts

Generating carbon schwarzites via zeolite-templating

E. Braun, Y. Lee, S. M. Moosavi, S. Barthel, R. Mercado, I. A. Baburin, D. M. Proserpio, and B. Smit, Generating carbon schwarzites via zeolite-templating Proc Natl Acad Sci USA  115 (35), EB116 (2018) http://dx.doi.org/10.1073/pnas.1805062115

Anomalous effects of velocity rescaling algorithms: the flying ice cube effect revisited

E. Braun, S. M. Moosavi, and B. Smit, Anomalous effects of velocity rescaling algorithms: the flying ice cube effect revisited J Chem Theory Comput. 14 (10), 5262  (2018) http://dx.doi.org/10.1021/acs.jctc.8b00446

Abstract The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes the violation of the equipartition theorem, affecting both structural and dynamic properties. …

High-throughput screening approach for nanoporous materials genome using topological data analysis: application to zeolites

Y. Lee, S. D. Barthel, P. Dlotko, S. M. Moosavi, K. Hess, and B. Smit, High-throughput screening approach for nanoporous materials genome using topological data analysis: application to zeolites J Chem Theory Comput 14 (8), 4427  (2018)

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

R. Mercado, R.-S. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, and B. Smit, In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications Chem Mat. 30 (15), 5069 (2018) http://dx.doi.org/10.1021/acs.chemmater.8b01425

Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids

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S. M. Moosavi, P. G. Boyd, L. Sarkisov, and B. Smit, Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids ACS Central Sci. 4 (7), 832 (2018) http://dx.doi.org/10.1021/acscentsci.8b00157

Abstract: Metal–organic frameworks (MOFs) have emerged as versatile materials for applications ranging from gas separation and storage, catalysis, and sensing. …

Porous Metal–Organic Framework@Polymer Beads for Iodine Capture and Recovery Using a Gas‐Sparged Column

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B. Valizadeh, T. N. Nguyen, B. Smit, and K. C. Stylianou, Porous Metal–Organic Framework@Polymer Beads for Iodine Capture and Recovery Using a Gas‐Sparged Column Adv Funct Mater, 28 (30), 1801596 (2018) http://dx.doi.org/10.1002/adfm.201801596

Lanthanide-based Near-Infrared Emitting Metal-Organic Frameworks with Tunable Excitation Wavelengths and High Quantum Yields

T. N. Nguyen, G. Capano, A. Gladysiak, F. Ebrahim, S. Eliseeva, A. Chidambaram, B. Valizadeh, S. Petoud, B. Smit, and K. Stylianou, Lanthanide-based Near-Infrared Emitting Metal-Organic Frameworks with Tunable Excitation Wavelengths and High Quantum Yields

Carbon capture and storage (CCS): the way forward

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M. Bui, C. S. Adjiman, A. Bardow, E. J. Anthony, A. Boston, S. Brown, P. S. Fennell, S. Fuss, A. Galindo, L. A. Hackett, J. P. Hallett, H. J. Herzog, G. Jackson, J. Kemper, S. Krevor, G. C. Maitland, M. Matuszewski, I. S. Metcalfe, C. Petit, G. Puxty, J. …

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

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M. Witman, S. Ling, P. Boyd, S. Barthel, M. Haranczyk, B. Slater, and B. Smit, Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites ACS Cent Sci 4 (2), 235 (2018) http://dx.doi.org/10.1021/acscentsci.7b00555

Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal–Organic Frameworks

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A. Gładysiak, T. N. Nguyen, S. L. Anderson, P. G. Boyd, R. G. Palgrave, J. Bacsa, B. Smit, M. J. Rosseinsky, and K. C. Stylianou, Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal–Organic Frameworks

Distinguishing metal-organic frameworks

S. Barthel, E. V. Alexandrov, D. M. Proserpio, and B. Smit, Distinguishing metal-organic frameworks Cryst. Growth Des. 18 (3), 1738  (2018) http://dx.doi.org/10.1021/acs.cgd.7b01663

We consider two metal-organic frameworks as identical if they share the same bond network respecting the atom types. …

Photocatalytic Hydrogen Generation from a Visible-Light Responsive Metal-Organic Framework System: The Impact of Nickel Phosphide Nanoparticles

S. Kampouri, T. N. Nguyen, C. Ireland, B. Valizadeh, F. Ebrahim, G. Capano, D. Ongari, M. Mace, N. Guijarro, K. Sivula, A. Sienkiewicz, L. Forro, B. Smit, and K. Stylianou, Photocatalytic Hydrogen Generation from a Visible-Light Responsive Metal-Organic Framework System: The Impact of Nickel Phosphide Nanoparticles

Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc)

A. C. Forse, M. I. Gonzalez, R. L. Siegelman, V. J. Witherspoon, S. Jawahery, R. Mercado, P. J. Milner, J. D. Martell, B. Smit, B. Blümich, J. R. Long, and J. A. Reimer, Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc) J Am Chem Soc

Text Mining Metal-Organic Framework Papers

S. Park, B. Kim, S. Choi, P. G. Boyd, B. Smit, and J. Kim, Text Mining Metal-Organic Framework Papers J. Chem. Inf. Model. 58 (2), 244 (2018) http://dx.doi.org/10.1021/acs.jcim.7b00608

Abstract: We have developed a simple text mining algorithm that allows us to identify surface area and pore volumes of metal-organic frameworks using manuscript html files as inputs. …


2017

Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyse The Aldol-Tishchenko Reaction

G. Bauer, D. Ongari, X. Xu, D. Tiana, B. Smit, and M. Ranocchiari, Metal-Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyse The Aldol-Tishchenko Reaction J Am Chem Soc 139 (50), 18166–18169 (2017) http://dx.doi.org/10.1021/jacs.7b10928

Abstract: The influence of metal-organic frameworks (MOFs) as additives is herein described for the reaction of n-alkyl aldehydes in the presence of methylvinylketone and tri-phenylphosphine. …

Uncovering the Local Magnesium Environment in the Metal–Organic Framework Mg2(dobpdc) Using 25Mg NMR Spectroscopy

J. Xu, E. S. Blaakmeer, A. S. Lipton, T. M. McDonald, Y. M. Liu, B. Smit, J. R. Long, A. P. M. Kentgens, and J. A. Reimer, Uncovering the Local Magnesium Environment in the Metal–Organic Framework Mg2(dobpdc) Using 25Mg NMR Spectroscopy J Phys Chem C  121 (36), 19938 (2017) http://dx.doi.org/10.1021/acs.jpcc.7b07809

Computational development of the nanoporous materials genome

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P. G. Boyd, Y. Lee, and B. Smit, Computational development of the nanoporous materials genome Nat. Rev. Mater. 2, 17037 (2017) http://dx.doi.org/10.1038/natrevmats.2017.37

Abstract: There is currently a push towards big data and data mining in materials research to accelerate discovery. Zeolites, metal–organic frameworks and other related crystalline porous materials are not immune to this phenomenon, as evidenced by the proliferation of porous structure databases and computational gas-adsorption screening studies over the past decade. …

Introduction: Carbon Capture and Separation

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J. G. Vitillo, B. Smit, and L. Gagliardi, Introduction: Carbon Capture and Separation Chem Rev 117 (14), 9521 (2017) http://dx.doi.org/10.1021/acs.chemrev.7b00403

Carbon capture and sequestration (CCS) is the only available technology that can reduce the emission of CO2 into the atmosphere due to burning of fossil fuels. …

The Origin of the Strong Interaction Between Polar Molecules and Copper (II) Paddle-Wheels in Metal Organic Frameworks

D. Ongari, D. Tiana, S. J. Stoneburner, L. Gagliardi, and B. Smit, The Origin of the Strong Interaction Between Polar Molecules and Copper (II) Paddle-Wheels in Metal Organic Frameworks J Phys Chem C 121(28), 15135 (2017) http://dx.doi.org/10.1021/acs.jpcc.7b02302

Abstract: The copper paddle-wheel is the building unit of many metal organic frameworks. …

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

D. Ongari, P. G. Boyd, S. Barthel, M. Witman, M. Haranczyk, and B. Smit, Accurate Characterization of the Pore Volume in Microporous Crystalline Materials Langmuir, 33,14529 (2017) http://dx.doi.org/10.1021/acs.langmuir.7b01682

Abstract: Pore volume is one of the main properties for the characterization of microporous crystals. …

Quantifying similarity of pore-geometry in nanoporous materials

Y. Lee, S. D. Barthel, P. Dłotko, S. M. Moosavi, K. Hess, and B. Smit, Quantifying similarity of pore-geometry in nanoporous materials Nat Commun 8, 15396 (2017) http://dx.doi.org/10.1038/ncomms15396

Abstract: In most applications of nanoporous materials the pore structure is as important as the chemical composition as a determinant of performance. …

Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations

V. J. Witherspoon, L. M. Yu, S. Jawahery, E. Braun, S. M. Moosavi, S. K. Schnell, B. Smit, and J. A. Reimer, Translational and Rotational Motion of C8 Aromatics Adsorbed in Isotropic Porous Media (MOF-5): NMR Studies and MD Simulations J Phys Chem C  121(28) 15456 (2017) http://dx.doi.org/10.1021/acs.jpcc.7b03181

Formation Pathways of Metal Organic Frameworks Proceeding Through Partial Dissolution of the Metastable Phase

S. Anderson, A. Gladysiak, P. G. Boyd, C. Ireland, P. Mieville, d. tiana, B. Vlaisavljevich, P. Schouwink, W. van Beek, K. J. Gagnon, B. Smit, and K. Stylianou, Formation Pathways of Metal Organic Frameworks Proceeding Through Partial Dissolution of the Metastable Phase Cryst Eng Comm, 19, 3407 (2017) http://dx.doi.org/10.1039/C7CE00589J

Performance of Van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks

B. Vlaisavljevich, J. M. Huck, Z. Hulvey, K. Lee, J. A. Mason, J. B. Neaton, J. R. Long, C. M. Brown, D. Alfè, A. Michaelides, and B. Smit, Performance of Van der Waals Corrected Functionals for Guest Adsorption in the M2(dobdc) Metal–Organic Frameworks J Phys Chem A 121(21) 4139 (2017) http://dx.doi.org/10.1021/acs.jpca.7b00076

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Y. M. Liu and B. Smit, Predicting Product Distribution of Propene Dimerization in Nanoporous Materials ACS Catal 7, 3940 (2017) http://dx.doi.org/10.1021/acscatal.7b00712

Abstract: In this work a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C6 olefin isomers, resulting from the use of different porous materials as catalysts. …

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

M. Witman, S. Ling, S. Jawahery, P. Boyd, M. Haranczyk, B. Slater, and B. Smit, The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials J. Am. Chem. Soc. 139 (15), 5547 (2017) http://dx.doi.org/10.1021/jacs.7b01688

Abstract: For applications of metal-organic frameworks (MOFs) such as gas storage and separation, flexibility is often seen as a parameter that can tune material performance. …

The Materials Geonome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

A. W. Thornton, C. M. Simon, J. Kim, O. Kwon, K. S. Deeg, K. Konstas, S. J. Pas, M. R. Hill, D. A. Winkler, M. Haranczyk, and B. Smit, The Materials Geonome in Action: Identifying the Performance Limits of Physical Hydrogen Storage  Chem Matt 29 (7), 2844 (2017) http://dx.doi.org/10.1021/acs.chemmater.6b04933

Abstract: 

Adsorbate-induced lattice deformation in IRMOF-74 series

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S. Jawahery, C. M. Simon, E. Braun, M. Witman, D. Tiana, B. Vlaisavljevich, and B. Smit, Adsorbate-induced lattice deformation in IRMOF-74 series Nat Commun 8, 13945 (2017) http://dx.doi.org/10.1038/ncomms13945

ABSTRACT: IRMOF-74 analogues are among the most widely studied metal-organic frameworks (MOFs) for adsorption applications because of their one-dimensional channels and high metal density. …

Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties

C. M. Simon, E. Braun, C. Carraro, and B. Smit, Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties P Natl Acad Sci USA 114(3) E287 (2017) http://dx.doi.org/10.1073/pnas.1613874114

Abstract: Some nanoporous, crystalline materials possess dynamic constituents, for example, rotatable moieties. …

On the Force Field Prediction of Materials Properties in Metal Organic Frameworks

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P. G. Boyd, S. M. Moosavi, M. Witman, and B. Smit, On the Force Field Prediction of Materials Properties in Metal Organic Frameworks J Phys Chem Lett 8(2) 357 (2017) http://dx.doi.org/10.1021/acs.jpclett.6b02532

Abstract: In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. …

Effects of Zeolite Pore and Cage Topology on Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature

A. Janda, B. Vlaisavljevich, B. Smit, L.-C. Lin, and A. T. Bell, Effects of Zeolite Pore and Cage Topology on Thermodynamics of n-Alkane Adsorption at Brønsted Protons in Zeolites at High Temperature J Phys Chem C, 121, 1618  (2017) http://dx.doi.org/10.1021/acs.jpcc.6b09703

Abstract: Monte Carlo simulations are used to systematically investigate the effects of structural topology on the thermodynamics of n-alkanes adsorbed at Brønsted protons in zeolites having one-dimensional channel systems. …

Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture

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M. Witman, S. Ling, A. Gładysiak, K. C. Stylianou, B. Smit, B. Slater, and M. Haranczyk, Rational Design of a Low-Cost, High-Performance Metal-Organic Framework for Hydrogen Storage and Carbon Capture J Phys Chem C 121(2) 1171 (2017) http://dx.doi.org/10.1021/acs.jpcc.6b10363

Abstract: We present the in silico design of a MOF-74 analog, hereon known as M2(DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small molecule adsorption properties over the original M2(DOBDC) series. …

Mixed-Linker UiO-66: Structure-Properties Relations Revealed by a Combination of High-Resolution Powder X-Ray Diffraction and Density Functional Theory Calculations

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M. Taddei, D. Tiana, N. Casati, J. van Bokhoven, B. Smit, and M. Ranocchiari, Mixed-Linker UiO-66: Structure-Properties Relations Revealed by a Combination of High-Resolution Powder X-Ray Diffraction and Density Functional Theory Calculations Phys Chem Chem Phys 19 1551 (2017) http://dx.doi.org/10.1039/C6CP07801J


Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

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D. A. Gómez-Gualdrón, C. M. Simon, W. Lassman, D. Chen, R. L. Martin, M. Haranczyk, O. K. Farha, B. Smit, and R. Q. Snurr, Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials Chem. Sci. 159 18 (2017) http://dx.doi.org/10.1016/j.ces.2016.02.030


2016

Carbon Capture and Storage: introductory lecture

B. Smit, Carbon Capture and Storage: introductory lecture, Faraday Discuss 192, 9  (2016) http://dx.doi.org/10.1039/C6FD00148C


Abstract: Carbon Capture and Storage (CCS) is the only available technology that allows us to significantly reduce our CO2 emissions while keeping up with the ever-increasing, global energy demand. …

In Silico Design and Screening of Hypothetical MOF-74 Analogs and Their Experimental Synthesis

M. Witman, S. Ling, S. Anderson, L. Tong, K. Stylianou, B. Slater, B. Smit, and M. Haranczyk, In Silico Design and Screening of Hypothetical MOF-74 Analogs and Their Experimental Synthesis Chem. Sci. 7 (9), 6263 (2016) http://dx.doi.org/10.1039/C6SC01477A

Abstract: In this work we present the in silico design of MOFs exhibiting 1-dimensional rod topologies. …

High-Throughput Computational Screening of Nanoporous Adsorbents for CO2 Capture from Natural Gas

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E. Braun, A. F. Zurhelle, W. Thijssen, S. K. Schnell, L.-C. Lin, J. Kim, J. A. Thompson, and B. Smit, High-Throughput Computational Screening of Nanoporous Adsorbents for CO2 Capture from Natural Gas Mol. Syst. Des. Eng.  (2016) 1, 175 http://dx.doi.org/10.1039/C6ME00043F

Abstract: With the growth of natural gas as an energy source, upgrading CO2-contaminated supplies has become increasingly important. …

Metal-organic framework with optimally selective xenon adsorption and separation

D. Banerjee, C. M. Simon, A. M. Plonka, R. K. Motkuri, J. Liu, X. Chen, B. Smit, J. B. Parise, M. Haranczyk, and P. K. Thallapally, Metal-organic framework with optimally selective xenon adsorption and separation 7:11831 (2016) http://dx.doi.org/10.1038/ncomms11831

Abstract: Nuclear energy is among the most viable alternatives to our current fossil fuel-based energy economy. …

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks

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R. Mercado, B. Vlaisavljevich, L.-C. Lin, K. Lee, Y. Lee, J. A. Mason, D. J. Xiao, M. I. Gonzalez, M. T. Kapelewski, J. B. Neaton, and B. Smit, Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks J. Phys. Chem. C 120 (23), 12590 (2016)

First-principles Hubbard U approach for small molecule binding in metal-organic frameworks

G. W. Mann, K. Lee, M. Cococcioni, B. Smit, and J. B. Neaton, First-principles Hubbard U approach for small molecule binding in metal-organic frameworks J Chem Phys 144 (17), 174104 (2016) http://dx.doi.org/10.1063/1.4947240


Abstract: We apply first-principles approaches with Hubbard U corrections for calculation of small molecule binding energetics to open-shell transition metal atoms in metal-organic frameworks (MOFs). …

Cutting the cost of carbon capture: a case for carbon capture & utilization

L. Joos, J. M. Huck, V. Van Speybroeck, and B. Smit,  Cutting the cost of carbon capture: a case for carbon capture & utilization Faraday Discuss 192, 391 (2016) http://dx.doi.org/10.1039/C6FD00031B

Abstract: A significant part of the cost for Carbon Capture and Storage (CCS) is related to the compression of the captured CO2 to its supercritical state, at 150 bar and typically 99% purity. …

Pre-transition effects mediate forces of assembly between transmembrane proteins

S. Katira, K. K. Mandadapu, S. Vaikuntanathan, B. Smit, and D. Chandler, Pre-transition effects mediate forces of assembly between transmembrane proteins eLife 5, e13150 (2016) http://dx.doi.org/10.7554/eLife.13150

Abstract: We present a mechanism for a generic, powerful force of assembly and mobility for transmembrane proteins in lipid bilayers. …

Effects of zeolite structural confinement on adsorption thermodynamics and reaction kinetics for monomolecular cracking and dehydrogenation of n-butane

A. Janda, B. Vlaisavljevich, L.-C. Lin, B. Smit, and A. T. Bell, Effects of zeolite structural confinement on adsorption thermodynamics and reaction kinetics for monomolecular cracking and dehydrogenation of n-butane J Am Chem Soc 138 (14) 4739 (2016) http://dx.doi.org/10.1021/jacs.5b11355

Abstract: The effects of zeolite structure on the kinetics of n-butane monomolecular cracking and dehydrogenation are investigated for eight zeolites differing in the topology of channels and cages. …

pyIAST: Ideal adsorbed solution theory (IAST) Python package

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C. M. Simon, B. Smit, and M. Haranczyk, pyIAST: Ideal adsorbed solution theory (IAST) Python package Comp. Phys. Comm. 200, 364 (2016) http://dx.doi.org/http://dx.doi.org/10.1016/j.cpc.2015.11.016


Abstract: Ideal adsorbed solution theory (IAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. …


2015

Nanoporous Materials Can Tune the Critical Point of a Pure Substance

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E. Braun, J. J. Chen, S. K. Schnell, L.-C. Lin, J. A. Reimer, and B. Smit, Nanoporous Materials Can Tune the Critical Point of a Pure Substance Angew. Chem. Int. Ed., n/a (2015) http://dx.doi.org/10.1002/anie.201506865


Abstract Molecular simulations and NMR relaxometry experiments demonstrate that pure benzene or xylene confined in isoreticular metal–organic frameworks (IRMOFs) exhibit true vapor–liquid phase equilibria where the effective critical point may be reduced by tuning the structure of the MOF. Our results are consistent with vapor and liquid phases extending over many MOF unit cells. These results are counterintuitive since the MOF pore diameters are approximately the same length scale as the adsorbate molecules. …

Systematic tuning and multi-functionalization of covalent organic polymers for enhanced carbon capture

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Z. Xiang, R. Mercado, J. M. Huck, H. Wang, Z. Guo, W. Wang, D. Cao, M. Haranczyk, and B. Smit, Systematic tuning and multi-functionalization of covalent organic polymers for enhanced carbon capture J. Am. Chem. Soc. 137 (41), 13301  (2015) http://dx.doi.org/10.1021/jacs.5b06266


Abstract: Porous covalent polymers are attracting increasing interest in the fields of gas adsorption, gas separation, and catalysis due to their fertile synthetic polymer chemistry, large internal surface areas, and ultrahigh hydrothermal stabilities. While precisely manipulating the porosities of porous organic materials for targeted applications remains challenging, we show how a large degree of diversity can be achieved in covalent organic polymers by incorporating multiple functionalities into a single framework, as is done for crystalline porous materials. …

Computer-aided search for materials to store natural gas for vehicles

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C. M. Simon, J. Kim, D. A. Gomez-Gualdron, Y. G. Chung, R. L. Martin, R. Mercado, M. W. Deem, D. Gunter, M. Haranczyk, R. Q. Snurr, and B. Smit, Computer-aided search for materials to store natural gas for vehicles Front. Young Minds 3 (11), 1 (2015) http://dx.doi.org/10.3389/frym.2015.00011


Abstract: Most cars use gasoline as a fuel. But cars can run on other fuels, such as natural gas (NG), the same gas that is used for cooking and for heating our homes. NG is cheaper and possibly better for the environment than gasoline. However, gasoline is much more dense than NG since gasoline is a liquid and NG is a gas. So, to run a car on NG, we need to increase its density so that we can fit enough NG in the fuel tank to drive a similar distance as with a tank of gasoline. …

Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2

Z. Hulvey, B. Vlaisavljevich, J. A. Mason, E. Tsivion, T. P. Dougherty, E. D. Bloch, M. Head-Gordon, B. Smit, J. R. Long, and C. M. Brown, Critical Factors Driving the High Volumetric Uptake of Methane in Cu3(btc)2 J. Am. Chem. Soc.  137 (33), 10816 (2015) http://dx.doi.org/10.1021/jacs.5b06657


Thorough experimental and computational study has been carried out to elucidate the mechanistic reasons for the high volumetric uptake of methane in the metal-organic framework Cu3(btc)2 (btc3– = 1,3,5-benzenetricarboxylate; HKUST-1). Methane adsorption data measured at several temperatures for Cu3(btc)2, and its isostructural analog Cr3(btc)2, show that there is little difference in volumetric adsorption capacity when the metal center is changed. …

Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD)

L. Joos, K. Lejaeghere, J. M. Huck, V. Van Speybroeck, and B. Smit, Carbon Capture Turned Upside Down: High-Temperature Adsorption & Low-Temperature Desorption (HALD) Energy Environ. Sci. 8 (8), 2480 (2015) http://dx.doi.org/10.1039/C5EE01690H


Abstract Carbon Capture & Sequestration (CCS) could reduce CO2 emissions from large fossil-fuel power plants in the short term, but the high energy penalty of the process hinders its industrial deployment. Moreover, the utility of nanoporous materials, known to be selective for the CO2/N2 separation, is drastically reduced due to the competitive adsorption with H2O. Taking advantage of the power plant's waste heat to perform CCS while at the same time surmounting the negative effect of H2O is therefore an attractive idea. …

CO2 induced phase transitions in diamine-appended metal organic frameworks

B. Vlaisavljevich, S. O. Odoh, S. Schnell, A. L. Dzubak, K. Lee, N. Planas, J. Neaton, L. Gagliardi, and B. Smit, CO2 induced phase transitions in diamine-appended metal organic frameworks Chem. Sci. 6 (9), 5177 (2015) http://dx.doi.org/10.1039/C5SC01828E



Abstract: Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The pressure at which this step occurs is not only temperature dependent but is also metal center dependent. Likewise, the heats of adsorption vary depending on the metal center. …

Energypolis: Chemistry for Energy

2015_05

B. Smit, Energypolis: Chemistry for Energy Chimia 69 (5) (2015)



Editorial for a special issue of Chimia about the energy research in Sion, Valais.


The special volume can be found here.


Screening Materials Relevant for Energy Technologies

B. Smit, Screening Materials Relevant for Energy Technologies CHIMIA 69 (5), 248 (2015) http://dx.doi.org/10.2533/chimia.2015.248

Abstract: In this short review, some recent advances are discussed in the development of computational techniques to perform large-scale screening of materials for energy-related applications. We focus on carbon capture and methane storage in different classes of nanoporous materials. We show how these screening studies can identify whether economic targets for particular processes can be reached.

Understanding Small-Molecule Interactions in Metal–Organic Frameworks: Coupling Experiment with Theory

J. S. Lee, B. Vlaisavljevich, D. K. Britt, C. M. Brown, M. Haranczyk, J. B. Neaton, B. Smit, J. R. Long, and W. L. Queen, Understanding Small-Molecule Interactions in Metal–Organic Frameworks: Coupling Experiment with Theory Adv. Mater., 27 (38), 5785 (2015) http://dx.doi.org/10.1002/adma.201500966



Abstract: Metal–organic frameworks (MOFs) have gained much attention as next-generation porous media for various applications, especially gas separation/storage, and catalysis. New MOFs are regularly reported; however, to develop better materials in a timely manner for specific applications, the interactions between guest molecules and the internal surface of the framework must first be understood. …

What are the best materials to separate a xenon/krypton mixture?

C. M. Simon, R. Mercado, S. K. Schnell, B. Smit, and M. Haranczyk, What are the best materials to separate a xenon/krypton mixture? Chem. Mat. 27 (12), 4459  (2015) http://dx.doi.org/10.1021/acs.chemmater.5b01475



Abstract: Accelerating progress in the discovery and deployment of advanced nanoporous materials relies on chemical insight and structure property relationships for rational design. Because of the complexity of this problem, trial-and-error is heavily involved in the laboratory today. A cost-effective route to aid experimental materials discovery is to construct structure models of nanoporous materials in silico and use molecular simulations to rapidly test them and elucidate data-driven guidelines for rational design. …

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of N-alkanes on Brønsted-acid Sites in Zeolites

A. L. Janda, B. Vlaisavljevich, L.-C. Li, S. Mallikarjun Sharada, B. Smit, M. Head-Gordon, and A. T. Bell, Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of N-alkanes on Brønsted-acid Sites in Zeolites J Phys Chem C  19 (19), 10427 (2015) http://dx.doi.org/10.1021/acs.jpcc.5b01715



Abstract: Experimental measurements of the rate coefficient (kapp) and apparent enthalpies and entropies of activation (ΔHapp and ΔSapp) for alkane cracking catalyzed by acidic zeolites can be used to characterize the effects of zeolite structure and alkane size on the intrinsic enthalpy and entropy of activation, 〖"ΔH" 〗_"int" ^"‡" and 〖"ΔS" 〗_"int" ^"‡" . …

Cooperative insertion of CO2 in diamine-appended metal-organic frameworks

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T. M. McDonald, J. A. Mason, X. Kong, E. D. Bloch, D. Gygi, A. Dani, V. Crocella, F. Giordanino, S. O. Odoh, W. S. Drisdell, B. Vlaisavljevich, A. L. Dzubak, R. Poloni, S. K. Schnell, N. Planas, K. Lee, T. Pascal, L. F. Wan, D. Prendergast, J. B. Neaton, B. Smit, J. B. Kortright, L. Gagliardi, S. Bordiga, J. A. Reimer, and J. R. Long, Cooperative insertion of CO2 in diamine-appended metal-organic frameworks Nature 519 (7543), 303 (2015) http://dx.doi.org/10.1038/nature14327


Abstract: The process of carbon capture and sequestration has been proposed as a method of mitigating the build-up of greenhouse gases in the atmosphere. If implemented, the cost of electricity generated by a fossil fuel-burning power plant would rise substantially, owing to the expense of removing CO2 from the effluent stream. …

PSII-LHCII Supercomplex Organizations in Photosynthetic Membrane by Coarse-Grained Simulation

C.-K. Lee, C.-W. Pao, and B. Smit, PSII-LHCII Supercomplex Organizations in Photosynthetic Membrane by Coarse-Grained Simulation J Phys Chem B  119 (10), 3999 (2015) http://dx.doi.org/10.1021/jp511277c


Abstract: Green plant photosystem II (PSII) and light-harvesting complex II (LHCII) in the stacked grana regions of thylakoid membranes can self-organize into various PSII-LHCII supercomplexes with crystalline or fluid-like supramolecular structures to adjust themselves with external stimuli such as high/low light and temperatures, rendering tunable solar light absorption spectrum and photosynthesis efficiencies. However, the mechanisms controlling the PSII-LHCII supercomplex organizations remain elusive. …

The Materials Genome in Action: Identifying the Performance Limits for Methane Storage

C. Simon, J. Kim, D. Gomez-Gualdron, J. Camp, Y. G. Chung, R. L. Martin, R. Mercado, M. W. Deem, D. Gunter, M. Haranczyk, D. Sholl, R. Q. Snurr, and B. Smit, The Materials Genome in Action: Identifying the Performance Limits for Methane Storage Energy Environ. Sci. 8, 1190–1199 (2015) http://dx.doi.org/10.1039/C4EE03515A (see cover picture here)


Abstract: Analogous to the way the Human Genome Project advanced an array of biological sciences by mapping the human genome, the Materials Genome Initiative aims to enhance our understanding of the fundamentals of material science by providing the information we need to accelerate the development of new materials. This approach is particularly applicable to recently developed classes of nanoporous materials, such as metal-organic frameworks (MOFs), which are synthesized from a limited set of molecular building blocks that can be combined to generate a very large number of different structures. …

Small molecule adsorption in open-site metal-organic frameworks: a systematic density functional theory study for rational design

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K. Lee, J. D. Howe, L.-C. Lin, B. Smit, and J. B. Neaton, Small molecule adsorption in open-site metal-organic frameworks: a systematic density functional theory study for rational design Chem. Mat. 27 (3), 668 (2015) http://dx.doi.org/10.1021/cm502760q

Abstract: 

Using density functional theory, we systematically compute and investigate the binding enthalpies of 14 different small molecules in a series of isostructural metal-organic frameworks, M-MOF-74, with M = Mg, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn. The small molecules we consider include major flue gas components, trace gases, and small hydrocarbons, i.e., H2, CO, CO2, H2O, H2S, N2, NH3, SO2, CH4, C2H2, C2H4, C2H6, C3H6, and C3H8. …

In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks

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Y. Bao, R. L. Martin, C. M. Simon, M. Haranczyk, B. Smit, and M. W. Deem, In Silico Discovery of High Deliverable Capacity Metal-Organic Frameworks J. Phys. Chem. C. 19 (1),186 (2015) http://dx.doi.org/10.1021/jp5123486

Abstract: Metal organic frameworks (MOFs) are actively being explored as potential adsorbed natural gas storage materials for small vehicles. Experimental exploration of potential materials is limited by the throughput of synthetic chemistry. We here describe a computational methodology to complement and guide these experimental efforts. The method uses known chemical transformations in silico to identify MOFs with high methane deliverable capacity. …

Water Adsorption in Metal-Organic Frameworks with Open-Metal Sites

X. Peng, L.-C. Lin, W. Sun, and B. Smit, Water Adsorption in Metal-Organic Frameworks with Open-Metal Sites AIChE J.  61 (2), 677 (2015) http://dx.doi.org/10.1002/aic.14707

Abstract In this study, we investigated H2O adsorptions inside porous materials, including silica zeolites, zeolite imidazolate frameworks (ZIFs), and metal-organic frameworks (MOFs) by using molecular simulations with different water models. Due to the existence of coordinately unsaturated metal sites, the predicted adsorption properties in M-MOF-74 (M=Mg, Ni, Co, and Zn) and Cu-BTC are found to be greatly sensitive to the adopted H2O models. Surprisingly, the analysis of the orientations of H2O minimum energy configuration in these materials show that three-site H2O models predict an unusual perpendicular angle of H2O plane with respect to the Metal-O4 plane, whereas those models with more than three sites give a more parallel angle that is in better agreement with the one obtained from density functional theory (DFT) calculations. …


2014

Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks

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D. Feng, K. Wang, Z. Wei, Y.-P. Chen, C. M. Simon, R. K. Arvapally, R. L. Martin, M. Bosch, T.-F. Liu, S. Fordham, D. Yuan, M. A. Omary, M. Haranczyk, B. Smit, and H.-C. Zhou, Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks Nat Commun 5, 6723 (2014) http://dx.doi.org/10.1038/ncomms6723


Abstract: Metal–organic frameworks with high stability have been pursued for many years due to the sustainability requirement for practical applications. …

The Grand Challenges in Carbon Capture, Utilization and Storage

B. Smit, A.-H. A. Park, and G. Gadikota, The Grand Challenges in Carbon Capture, Utilization and Storage Front. Energy Res 2, 55 (2014) http://dx.doi.org/10.3389/fenrg.2014.00055

Abstract If we were in a global war against cli- mate change, we would carry out large- scale carbon capture, utilization, and storage (CCUS) (Smit et al., 2014). Some argue that if we fight the war against climate change via CCUS, this implies that we are promoting the continued use of fossil fuels instead of replacing fossil fuels by renewable energy such as solar and wind. …

Towards a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps

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F. Yan, M. Lartey, K. H. Jariwala, S. R. Bowser, K. Damodaran, E. Albenze, D. R. Luebke, H. B. Nulwala, B. Smit, and M. Haranczyk, Towards a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps  J. Phys. Chem B  118 (47), 13609–13620 (2014) http://dx.doi.org/10.1021/jp506972w

Abstract: Materials Genome Approach (MGA) aims to accelerate development of new materials by incorporating computational and data-driven approaches to reduce the cost of identification of optimal structures for a given application. …

Evaluating different classes of porous materials for carbon capture

J. M. Huck, L.-C. Lin, A. Berger, M. N. Shahrak, R. L. Martin, A. Bhown, M. Haranczyk, K. Reuter, and B. Smit, Evaluating different classes of porous materials for carbon capture Ener. Env. Sci.   7 (12), 4132 (2014) http://dx.doi.org/10.1039/C4EE02636E

Abstract: Carbon Capture and Sequestration (CCS) is one of the promising ways to significantly reduce the CO2 emission from power plants. In particular, amongst several separation strategies, adsorption by nano-porous materials is regarded as a potential means to efficiently capture CO2 at the place of its origin in a post-combustion process. …

A hybrid absorption–adsorption method to efficiently capture carbon

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H. Liu, B. Liu, L.-C. Lin, G. Chen, Y. Wu, J. Wang, X. Gao, Y. Lv, Y. Pan, X. Zhang, X. Zhang, L. Yang, C. Sun, B. Smit, and W. Wang, A hybrid absorption–adsorption method to efficiently capture carbon Nat. Commun. 5, 5147 (2014) http://dx.doi.org/10.1038/ncomms6147

Abstract Removal of ​carbon dioxide is an essential step in many energy-related processes. Here we report a novel slurry concept that combines specific advantages of metal-organic frameworks, ion liquids, amines and membranes by suspending zeolitic imidazolate framework-8 in glycol-2-methylimidazole solution. …

In silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

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R. L. Martin, C. M. Simon, B. Medasani, D. K. Britt, B. Smit, and M. Haranczyk, In silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species J. Phys. Chem. C., 118 (41), 23790–23802 (2014)   http://dx.doi.org/10.1021/jp507152j

Abstract Covalent organic frameworks (COFs) are a class of advanced nano-porous polymeric materials which combine the crystallinity of metal-organic frameworks (MOFs) with the stability and potentially low-cost organic chemistry of porous polymer networks (PPNs). …

Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

GA

W. Queen, M. Hudson, E. Bloch, J. A. Mason, M. Gonzalez, J. Lee, D. Gygi, J. Howe, K. Lee, T. Darwish, M. James, V. K. Peterson, S. Teat, B. Smit, J. Neaton, J. R. Long, and C. M. Brown, Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn), Chem. Sci. 5, 4569-4581 (2014) http://dx.doi.org/10.1039/C4SC02064B

Abstract: Analysis of the CO2 adsorption properties of a well-known series of metal-organic frameworks M2(dobdc) (dobdc4−= 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, and Zn) is carried out in tandem with in-situ structural studies to identify the host-guest interactions that lead to significant differences in isosteric heats of CO2 adsorption. …

Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations

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E. D. Bloch, M. R. Hudson, J. A. Mason, S. Chavan, V. Crocellà, J. D. Howe, K. Lee, A. L. Dzubak, W. L. Queen, J. M. Zadrozny, S. J. Geier, L.-C. Lin, L. Gagliardi, B. Smit, J. B. Neaton, S. Bordiga, C. M. Brown, and J. R. Long, Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations J. Am. Chem. Soc. 136(30), 10752 (2014) http://dx.doi.org/10.1021/ja505318p


Abstract: 

Redox chemistry and metal–insulator transitions intertwined in a nano-porous material

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S. N. Maximoff and B. Smit, Redox chemistry and metal–insulator transitions intertwined in a nano-porous material Nat Commun 5, 4032 (2014) http://dx.doi.org/10.1038/ncomms5032


Abstract: Metal-organic frameworks are nano-porous adsorbents of relevance to gas separation and catalysis, and separation of oxygen from air is essential to diverse industrial applications. The ferrous salt of 2,5-dihydroxy-terephthalic acid, a metal-organic framework of the MOF74 family, can selectively adsorb oxygen in a manner that defies the classical picture: adsorption sites either do or do not share electrons over a long range. …

Small scale membrane mechanics

P. Rangamani, A. Benjamini, A. Agrawal, B. Smit, D. Steigmann, and G. Oster, Small scale membrane mechanics Biomech Model Mechanobiol 13 (4), 697 (2014) http://dx.doi.org/10.1007/s10237-013-0528-6


Abstract

Large scale changes to lipid bilayer shapes are well represented by the Helfrich model. However, there are membrane processes that take place at smaller length scales that this model cannot address. In this work, we present a one-dimensional continuum model that captures the mechanics of the lipid bilayer membrane at the length scale of the lipids themselves. …

Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases

W. Sun, L.-C. Lin, X. Peng, and B. Smit, Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases AIChE J.  60 (6) 2314 (2014) http://dx.doi.org/10.1002/aic.14467

Abstract: SO2 and NOx are principal pollutants in the atmosphere due to their harmful impact on human health and environment. In this work, we use molecular simulations to study different adsorbents to remove SO2 and NOx from flue gases. …

CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

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J. Borycz, L.-C. Lin, E. D. Bloch, J. Kim, A. L. Dzubak, R. Maurice, D. Semrouni, K. Lee, B. Smit, and L. Gagliardi, CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations. 118 (23), 12230 (2014) J. Phys. Chem C  (2014) http://dx.doi.org/10.1021/jp500313j


Abstract: Carbon dioxide adsorption isotherms have been computed for the Metal-Organic Framework (MOF) Fe2(dobdc), where dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate. …

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks

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L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit, Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks.J. Chem. Theory Comput 10 (4), 1477 (2014) http://dx.doi.org/10.1021/ct500094w


We present a systematic and efficient methodology to derive accurate (non-polarizable) force fields from periodic density functional theory (DFT) calculations for use in classical molecular simulations. …

In-silico design of porous polymer networks: high-throughput screening for methane storage materials

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R. L. Martin, C. M. Simon, B. Smit, and M. Haranczyk, In-silico design of porous polymer networks: high-throughput screening for methane storage materials J. Am. Chem. Soc. 136 (13), 5006 (2014) http://dx.doi.org/10.1021/ja4123939


Abstract: Porous polymer networks (PPNs) are a class of advanced porous materials that combine the advantages of cheap and stable polymers with the high surface areas and tunable chemistry of metal-organic frameworks. …

Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites

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R. Poloni, K. Lee, R. F. Berger, B. Smit, and J. B. Neaton, Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites J Phys Chem Lett  5(5), 861 (2014) http://dx.doi.org/10.1021/jz500202x

Abstract: Using van der Waals corrected-density functional theory and a local chemical bond analysis, we study and explain trends in the binding between CO2 and open-metal coordination sites within a series of two metal-organic frameworks (MOFs), BTT and MOF-74, for Ca, Mg, and nine divalent transition metal cations. …

On the Flexibility of Metal-Organic Frameworks

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L. Sarkisov, R. L. Martin, M. Haranczyk, and B. Smit, On the Flexibility of Metal-Organic Frameworks J. Am. Chem. Soc. 136 (6), 2228  (2014) http://dx.doi.org/10.1021/ja411673b


Abstract: Occasional, large amplitude flexibility in metal-organic frameworks (MOFs) is one of the most intriguing recent discoveries in chemistry and material science. Yet, there is at present no theoretical framework that permits the identification of flexible structures in the rapidly expanding universe of MOFs. …

Optimizing nanoporous materials for gas storage

C. M. Simon, J. Kim, L.-C. Lin, R. L. Martin, M. Haranczyk, and B. Smit, Optimizing nanoporous materials for gas storage PCCP  16, 5499 (2014)  http://dx.doi.org/10.1039/C3CP55039G

Abstract: In this work, we address the question of which thermodynamic factors determine the deliverable capacity of methane in nano-porous materials. The deliverable capacity is one of the key factors that determines the performance of a material for methane storage in automotive fuel tanks. …

Efficient Determination of Accurate Force Fields for Porous Materials Using Ab-initio Total Energy Calculations

J. Kim, L.-C. Lin, K. Lee, J. B. Neaton, and B. Smit, Efficient Determination of Accurate Force Fields for Porous Materials Using Ab-initio Total Energy Calculations J. Phys. Chem. C  118(5), 2693 (2014) http://dx.doi.org/10.1021/jp412368m

Accurate characterization of porous materials is essential for understanding material properties and evaluating their performance for potential applications. In general, any methodology that entails developing an accurate classical force field is computationally expensive as it requires a large number of quantum mechanical non-empirical calculations. …

Introduction to Carbon Capture and Sequestration

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B. Smit, J. R. Reimer, C. M. Oldenburg, and I. C. Bourg, Introduction to Carbon Capture and Sequestration. (Imperial College Press, London, 2014) 

The aim of the book is to provide an understanding of the current science underpinning Carbon Capture and Sequestration (CCS) and to provide students and interested researchers with sufficient background on the basics of Chemical Engineering, Material Science, and Geology that they can understand the current state of the art of the research in the field of CCS. …

Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4

K. Lee, W. C. Isley Iii, A. L. Dzubak, P. Verma, S. J. Stoneburner, L.-C. Lin, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4 J . Am. Chem. Soc. 136 (2),  698–704 (2014) http://dx.doi.org/10.1021/ja4102979

Abstract: Gas separations with porous materials are economically important and provide a unique challenge to fundamental materials design, as adsorbent properties can be altered to achieve selective gas adsorption. …


2013

Molecular simulation study of the competitive adsorption of H2O and CO2 in zeolite 13X

L. Joos, J. A. Swisher, and B. Smit, Molecular simulation study of the competitive adsorption of H2O and CO2 in zeolite 13X Langmuir 29 (51), 15936 (2013)  

Probing Adsorption Interactions In Metal-Organic Frameworks Using X-ray Spectroscopy

W. S. Drisdell, R. Poloni, T. M. McDonald, J. R. Long, B. Smit, J. B. Neaton, D. G. Prendergast, and J. B. Kortright, Probing Adsorption Interactions In Metal-…

Methane storage capabilities of diamond analogues

M. Haranczyk, L.-C. Lin, K. Lee, R. L. Martin, J. Neaton, and B. Smit, Methane storage capabilities of diamond analogues PCCP 15 (48), 20937 (2013)  http://…

Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks

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R. L. Martin, M. N. Shahrak, J. A. Swisher, C. M. Simon, J. P. Sculley, H.-C. Zhou, B. Smit, and M. Haranczyk, Modeling Methane Adsorption in Interpenetrating …

Mapping of Functional Groups in Metal-Organic Frameworks

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Xueqian Kong, Hexiang Deng, Fangyong Yan, Jihan Kim, Joseph A. Swisher, Berend Smit, Omar M. Yaghi, Jeffrey A. Reimer, Mapping of Functional Groups in Metal-…

At Berkeley, we recycle everything but CO2 (Editorial)

B. Smit, At Berkeley, we recycle everything but CO2 Greenh. Gases 3 (3), 159 (2013) http://dx.doi.org/10.1002/ghg.1352

Research on carbon capture and sequestration (…

On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53

A. R. Ghysels, L. Vanduyfhuys, M. Vandichel, M. Waroquier, V. Van Speybroeck, and B. Smit, On the Thermodynamics of Framework Breathing: A Free Energy Model …

Large-scale Screening of Zeolite Structures for CO2 Membrane Separations

J. Kim, M. Abouelnasr, L.-C. Lin, and B. Smit, Large-scale Screening of Zeolite Structures for CO2 Membrane Separations J Am Chem Soc 135 (20), 7545 (2013)

The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework

N. Planas, A. L. Dzubak, R. Poloni, L.-C. Lin, A. McManus, T. M. McDonald, J. B. Neaton, J. R. Long, B. Smit, and L. Gagliardi, The Mechanism of Carbon Dioxide …

Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising Commercially Available Organic Molecules

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R. L. Martin, L.-C. Lin, K. Jariwala, B. Smit, and M. Haranczyk, Mail-Order Metal–Organic Frameworks (MOFs): Designing Isoreticular MOF-5 Analogues Comprising …

New materials for methane capture from dilute and medium-concentration sources

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J. Kim, A. Maiti, L.-C. Lin, J. K. Stolaroff, B. Smit, and R. D. Aines, New materials for methane capture from dilute and medium-concentration sources Nat. …

Understanding CO2 Dynamics in Metal–Organic Frameworks wit Open Metal Sites

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Li-Chiang Lin, Jihan Kim, Xueqian Kong, Eric Scott, Thomas M. McDonald, Jeffrey R. Long, Jeffrey A. Reimer, and Berend Smit, Angew. Chem. Int. Ed.,  52 (16), …

Evaluating mixture adsorption models using molecular simulation

J. A. Swisher, L.-C. Lin, J. Kim, and B. Smit, Evaluating mixture adsorption models using molecular simulation AIChE J., 59(8) 3054–3064 (2013) http://dx.doi.…

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

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F. Yan, M. Lartey, K. Damodaran, E. Albenze, R. L. Thompson, J. Kim, M. Haranczyk, H. B. Nulwala, D. R. Luebke, and B. Smit, Understanding the effect of side …

Lipid mediated packing of transmembrane helices - a dissipative particle dynamics study

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A. Benjamini and B. Smit, Lipid mediated packing of transmembrane helices - a dissipative particle dynamics study  Soft Matt. 9 (9), 2673 (2013) http://dx.doi.…


2012

Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture

J. Kim, L.-C. Lin, J. A. Swisher, M. Haranczyk, and B. Smit, Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Postcombustion Carbon Dioxide Capture  J. Am. Chem. Soc. 134 (46), 18940 (2012)

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

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D. C. Tranca, N. Hansen, J. A. Swisher, B. Smit, and F. J. Keil, Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5 J Phys Chem C 116 (44), 23408 (2012)  

Monte Carlo Study on the Water Meniscus Condensation and Capillary Force in Atomic Force Microscopy

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H. Kim, B. Smit, and J. Jang, Monte Carlo Study on the Water Meniscus Condensation and Capillary Force in Atomic Force Microscopy J. Phys. Chem. C J. Phys. Chem. C 116 (41), 21923 (2012)  http://dx.doi.org/10.1021/jp307811q

Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations

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R. L. Martin, T. F. Willems, L.-C. Lin, J. Kim, J. A. Swisher, B. Smit, and M. Haranczyk, Similarity-Driven Discovery of Zeolite Materials for Adsorption-Based Separations, ChemPhysChem 13 (16), 3595 (2012) 

Robust Driving Forces for Transmembrane Helix Packing

A. Benjamini and B. Smit, Robust Driving Forces for Transmembrane Helix Packing Biophys. J. 103 (6), 1227 (2012) http://dx.doi.org/10.1016/j.bpj.2012.08.035

Abstract The packing structures of transmembrane helices are traditionally attributed to patterns in residues along the contact surface. …

Predicting Local Transport Coefficients at Solid–Gas Interfaces

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N. E. R. Zimmermann, B. Smit, and F. J. Keil, Predicting Local Transport Coefficients at Solid–Gas Interfaces J Phys Chem C 116 (35), 18878 (2012) http://dx.doi.org/10.1021/jp3059855

Abstract: The regular nanoporous structure make zeolite membranes attractive candidates for separating molecules on the basis of differences in transport rates (diffusion). …

Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks

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A. Dzubak, L.-C. Lin, J. Kim, J. A. Swisher, R. Poloni, S. N. Maximoff, B. Smit, and L. Gagliardi, Ab-initio Carbon Capture in Open-Site Metal Organic Frameworks Nat Chem 4, 810 (2012) http://dx.doi.org/0.1038/NCHEM.1432

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

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J. Kim, L.-C. Lin, R. L. Martin, J. A. Swisher, M. Haranczyk, and B. Smit, Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation Langmuir 28 (32), 11914 (2012) http://dx.doi.org/10.1021/la302230z

Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases

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M. K. F. Abouelnasr and B. Smit, Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases PCCP 14 (33), 11600 (2012) http://dx.doi.org/10.1039/C2CP41147D

Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials

J. Kim and B. Smit, Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials J. Chem. Theory Comput. 8 (7), 2336 (2012) http://dx.doi.org/10.1021/ct3003699

Abstract: Monte Carlo (MC) simulations are commonly used to obtain adsorption properties of gas molecules inside porous materials. …

In silico screening of carbon-capture materials

L.-C. Lin, A. H. Berger, R. L. Martin, J. Kim, J. A. Swisher, K. Jariwala, C. H. Rycroft, A. S. Bhown, M. W. Deem, M. Haranczyk, and B. Smit, In silico screening of carbon-capture materials Nat Mater 11

CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals

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R. Poloni, B. Smit, and J. B. Neaton, CO2 Capture by Metal-Organic Frameworks with van der Waals Density Functionals J. Phys. Chem. A 116 (20), 4957 (2012) http://dx.doi.org/10.1021/jp302190v


Abstract We use density functional theory calculations with van der Waals corrections to study the role of dispersive interactions on the structure and binding of CO2 within two distinct metal–organic frameworks (MOFs): Mg-MOF74 and Ca-BTT. …

Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks

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R. Poloni, B. Smit, and J. B. Neaton, Ligand-Assisted Enhancement of CO2 Capture in Metal-Organic Frameworks J. Am. Chem. Soc. 134 (15), 6714 (2012) http://dx.doi.org/10.1021/ja2118943

Abstract: Using density functional theory with a van der Waals-corrected functional, we elucidate how CO

High-Throughput Characterization of Porous Materials Using Graphics Processing Units

J. Kim, R. L. Martin, O. Rubel, M. Haranczyk, and B. Smit, High-Throughput Characterization of Porous Materials Using Graphics Processing Units J. Chem. Theory Comput. 8 (5), 1684 (2012) http://dx.doi.org/10.1021/ct200787v

Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials

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R. L. Martin, B. Smit, and M. Haranczyk, Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials J. Chem Inf. Model. 52 (2), 308 (2012) http://dx.doi.org/10.1021/ci200386x

On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension

J. M. Rodgers and B. Smit, On the Equivalence of Schemes for Simulating Bilayers at Constant Surface Tension J. Chem. Theory Comput. 8 (2), 404 (2012) http://dx.doi.org/10.1021/ct2007204

Abstract: Lipid bilayers are simulated using flexible simulation cells in order to allow for relaxations in area per lipid as bilayer content and temperature are varied. …

Understanding the Phase Behavior of Coarse-Grained Model Lipid Bilayers through Computational Calorimetry

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J. M. Rodgers, J. Sorensen, F. J. M. de Meyer, B. Schiott, and B. Smit, Understanding the Phase Behavior of Coarse-Grained Model Lipid Bilayers through Computational Calorimetry J. Phys. Chem. B 116 (5), 1551 (2012)


2011

Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?

J. Kim, J. M. Rodgers, M. Athenes, and B. Smit, Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not? J. Chem. Theory Comput. 7 (10), 3208 (2011) http://dx.doi.org/10.1021/ct200474j

Abstract: In the waste recycling Monte Carlo (WRMC) algorithm,

Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures

N. E. R. Zimmermann, M. Haranczyk, M. Sharma, B. Liu, B. Smit, and F. J. Keil, Adsorption and diffusion in zeolites: the pitfall of isotypic crystal structures Mol. Simul. 37 (12), 986 (2011) http://dx.doi.org/10.1080/08927022.2011.562502

Abstract:

Direct Air Capture of CO2 with Chemicals: A Technology Assessment for the APS Panel on Public Affairs

R. Socolow, M. Desmond, R. Aines, J. Blackstock, O. Bolland, T. Kaarsberg, N. Lewis, M. Mazzotti, A. Pfeffer, K. Sawyer, J. Siirola, B. Smit, and J. Wilcox, Direct Air Capture of CO2 with Chemicals: A Technology Assessment for the APS Panel on Public Affairs

Metal-Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture

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Z. R. Herm, J. A. Swisher, B. Smit, R. Krishna, and J. R. Long, Metal-Organic Frameworks as Adsorbents for Hydrogen Purification and Precombustion Carbon Dioxide Capture J. Am. Chem. Soc. 133 (15), 5664 (2011) http://dx.doi.org/10.1021/ja111411q

Selective Binding of O(2) over N(2) in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites

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E. D. Bloch, L. J. Murray, W. L. Queen, S. Chavan, S. N. Maximoff, J. P. Bigi, R. Krishna, V. K. Peterson, F. Grandjean, G. J. Long, B. Smit, S. Bordiga, C. M. Brown, and J. R. Long, Selective Binding of O(2) over N(2) in a Redox-Active Metal-Organic Framework with Open Iron(II) Coordination Sites


2010

On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals

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N. E. R. Zimmermann, B. Smit, and F. J. Keil, On the Effects of the External Surface on the Equilibrium Transport in Zeolite Crystals J. Phys. Chem. C 114 (1), 300 (2010) http://dx.doi.org/10.1021/jp904267a


Abstract: 

Towards an understanding of membrane- mediated protein–protein interactions

M. Yiannourakou, L. Marsella, F. d. Meyer, and B. Smit, Towards an understanding of membrane- mediated protein–protein interactions Faraday Discuss. 144, 359 (2010) http://dx.doi.org/10.1039/b902190f

Abstract:  We propose a computational framework to study the lipid -mediated clustering of integral membrane proteins . …

Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous

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K. Theisen, B. Smit, and M. Haranczyk, Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials J. Chem Inf. Model. 50 (4), 461 (2010) http://dx.doi.org/10.1021/ci900451v

Abstract: 

Theoretical Simulation of n-Alkane Cracking on Zeolites

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J. A. Swisher, N. Hansen, T. Maesen, F. J. Keil, B. Smit, and A. T. Bell, Theoretical Simulation of n-Alkane Cracking on Zeolites J. Phys. Chem. C 114 (22), 10229 (2010) http://dx.doi.org/10.1021/jp101262y

Abstract: The kinetics of alkane cracking in zeolites MFI and FAU have been simulated theoretically from first principles. …

Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves

B. Smit, Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves in From Zeolites to Porous Mof Materials - the 40th Anniversary of International Zeolite Conference, Proceedings of the 15th International Zeolite Conference, edited by R. …

Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule

J. M. Rodgers, M. Webb, and B. Smit, Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule J. Chem. Phys. 132 (6) (2010) http://dx.doi.org/10.1063/1.3314289

Abstract: 

Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride

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Z. P. Liu, T. Chen, A. Bell, and B. Smit, Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride J. Phys. Chem. B 114 (13), 4572 (2010) http://dx.doi.org/10.1021/jp911337f

Abstract We have developed a united atom (UA) nonpolarizable force field for 1-alkyl-3-methyl-imidazolium chloride ([Cnmim][Cl], n = 1, 2, 4, 6, 8), a potential solvent for the pretreatment of lignocellulosic biomass. …

Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs

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B. Liu and B. Smit, Molecular Simulation Studies of Separation of CO2/N-2, CO2/CH4, and CH4/N-2 by ZIFs J. Phys. Chem. C 114 (18), 8515 (2010) http://dx.doi.org/10.1021/jp101531m

Abstract In this work, molecular simulations were performed to evaluate the separation performance of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO2/N2, CO2/CH4, and CH4/N2 mixtures. …

Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations

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J. H. Lan, D. P. Cao, W. C. Wang, and B. Smit, Doping of Alkali, Alkaline-Earth, and Transition Metals in Covalent-Organic Frameworks for Enhancing CO2 Capture by First-Principles Calculations and Molecular Simulations

Molecular Simulation of the Effect of Cholesterol on Lipid-Mediated Protein-Protein Interactions

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F. J. M. de Meyer, J. M. Rodgers, T. F. Willems, and B. Smit, Molecular Simulation of the Effect of Cholesterol on Lipid-Mediated Protein-Protein Interactions Biophys. J. 99 (11), 3629 (2010) http://dx.doi.org/10.1016/j.bpj.2010.09.030

Molecular Simulation of the DMPC-Cholesterol Phase Diagram

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F. J. M. de Meyer, A. Benjamini, J. M. Rodgers, Y. Misteli, and B. Smit, Molecular Simulation of the DMPC-Cholesterol Phase Diagram J. Phys. Chem. B 114 (32), 10451 (2010) http://dx.doi.org/10.1021/jp103903s


Abstract: 

Carbon Dioxide Capture: Prospects for New Materials

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D. M. D'Alessandro, B. Smit, and J. R. Long, Carbon Dioxide Capture: Prospects for New Materials Angew. Chem.-Int. Edit. 49 (35), 6058 (2010) http://dx.doi.org/10.1002/anie.201000431

Abstract: Getting CO2 under control: This Review highlights the challenges for carbon capture and storage technologies which have been proposed to reduce CO2 emissions from large point sources. …

Abscheidung von Kohlendioxid: Perspektiven für neue Materialien

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D. M. D'Alessandro, B. Smit, and J. R. Long, Abscheidung von Kohlendioxid: Perspektiven für neue Materialien 122 (35), 6194 (2010) http://dx.doi.org/10.1002/ange.201000431

Der stark ansteigende Kohlendioxidgehalt in der Atmosphäre ist eines der drängendsten Umweltprobleme unserer Zeit. …

Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study

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T. Chen, M. Chidambaram, Z. P. Lin, B. Smit, and A. T. Bell, Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study


2000-2009

2009

Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials

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D. P. Cao, J. H. Lan, W. C. Wang, and B. Smit, Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials Angew Chem Int Edit 48 (26), 4730 (2009) http://dx.doi.org/10.1002/Anie.200900960

Abstract: A multiscale theoretical method predicts that the gravimetric adsorption capacities of H2 in Li-doped covalent organic frameworks based on the building blocks shown (Li violet, H white, B pink, C green, O red, Si yellow) can reach nearly 7 % at T=298 K and p=100 bar, suggesting that these Li-doped materials are promising adsorbents for hydrogen storage.

Evaluation of various water models for simulation of adsorption in hydrophobic zeolites

J. M. Castillo, D. Dubbeldam, T. J. H. Vlugt, B. Smit, and S. Calero, Evaluation of various water models for simulation of adsorption in hydrophobic zeolites Mol. Simul. 35 (12-13), 1067 (2009) http://dx.doi.org/10.1080/08927020902865923

Abstract: We have performed a molecular simulation study on water adsorption in hydrophobic zeolites. The framework structures are truly periodic and therefore the Ewald summation is the natural choice for computing the Coulombic interactions. However, a few water models have been parameterised using this method. The adsorption results are extremely sensitive to the water model used, the framework positions in the orthorhombic structure and the atomic charges of the zeolite framework. This work provides insight into the identification of the potential limitations of the available force fields and models, and into the point charges used for the zeolite atoms, when they are applied to a highly hydrophobic system. We discuss feasible routes to conciliate simulation and experimental results.

Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?

T. Chen, B. Smit, and A. T. Bell, Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities? J. Chem. Phys. 131 (24), 246101 (2009) http://dx.doi.org/10.1063/1.3274802


Effect of cholesterol on the structure of a phospholipid bilayer

F. de Meyer and B. Smit, Effect of cholesterol on the structure of a phospholipid bilayer Proc Natl Acad Sci USA 106 (10), 3654 (2009) http://dx.doi.org/10.1073/pnas.0809959106

Abstract: Cholesterol plays an important role in regulating the properties of phospholipid membranes. To obtain a detailed understanding of the lipid–cholesterol interactions, we have developed a mesoscopic water–lipid–cholesterol model. In this model, we take into account the hydrophobic–hydrophilic interactions and the structure of the molecules. We compute the phase diagram of dimyristoylphosphatidylcholine–cholesterol by using dissipative particle dynamics and show that our model predicts many of the different phases that have been observed experimentally. In quantitative agreement with experimental data our model also shows the condensation effect; upon the addition of cholesterol, the area per lipid decreases more than one would expect from ideal mixing. Our calculations show that this effect is maximal close to the main-phase transition temperature, the lowest temperature for which the membrane is in the liquid phase, and is directly related to the increase of this main-phase transition temperature upon addition of cholesterol. We demonstrate that no condensation is observed if we slightly change the structure of the cholesterol molecule by adding an extra hydrophilic head group or if we decrease the size of the hydrophobic part of cholesterol.


Comment on ``Cluster Formation of Transmembrane Proteins Due to Hydrophobic Mismatching'

F. de Meyer and B. Smit, Comment on ``Cluster Formation of Transmembrane Proteins Due to Hydrophobic Mismatching'' Phys. Rev. Lett. 102 (21), 219801 (2009) http://dx.doi.org/10.1103/PhysRevLett.102.219801


Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal-Organic Frameworks

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B. Liu and B. Smit, Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal-Organic Frameworks Langmuir 25 (10), 5918 (2009) http://dx.doi.org/10.1021/la900823d

Abstract: In this work, a systematic molecular simulation study was performed to compare the separation of CO2/N2 and CH4/N2 mixtures in two different classes of nanoporous materials, zeolites, and metal−organic frameworks (MOFs). For this purpose, three zeolites (MFI, LTA, and DDR) and seven MOFs (Cu-BTC, MIL-47 (V), IRMOF-1, IRMOF-12, IRMOF-14, IRMOF-11, and IRMOF-13) were chosen as the representatives to compare. On the basis of the validated force fields, both adsorption selectivity and pure CO2 and CH4 adsorption isotherms were simulated. The results show that although MOFs perform much better for gas storage, their separation performance is comparable to zeolites; for the systems with the preferable component having a larger quadrupolar moment, both zeolites and MOFs can enhance the separation selectivity, and in contrast they both reduce the selectivity. In addition, we show that ideal adsorbed solution theory (IAST) gives a very reasonable prediction of the mixture adsorption isotherms both in zeolites and in MOFs if the pure component isotherms are known. We demonstrate that the difference in quadrupolar moment of the components is an important property that has to be considered in the selection of a membrane material.


Adsorption and Diffusion in Porous Systems

Computational Methods in Catalysis and Materials Science: An Introduction for Scientists and Engineers

K. Malek, T. J. H. Vlugt, and B. Smit, Adsorption and Diffusion in Porous Systems in Computational Methods in Catalysis and Materials Science An Introduction for Scientists and Engineers, edited by R. A. V. Santen and P. Sautet (Wiley-VCH, Weinheim, 2009), pp. 295. http://dx.doi.org/10.1002/9783527625482.ch14.


Molecular Simulation techniques using classical force fields

Computational Methods in Catalysis and Materials Science: An Introduction for Scientists and Engineers

T. J. H. Vlugt, K. Malek, and B. Smit, Molecular Simulation techniques using classical force fields in Computational Methods in Catalysis and Materials Science An Introduction for Scientists and Engineers, edited by R. A. V. Santen and P. Sautet (Wiley-VCH, Weinheim, 2009), pp. 123. http://dx.doi.org/10.1002/9783527625482.ch7.


Simulation of CO2/H-2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions

Q. Y. Yang, Q. Xu, B. Liu, C. L. Zhong, and B. Smit, Molecular Simulation of CO2/H-2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions Chin. J. Chem. Eng. 17 (5), 781 (2009) http://dx.doi.org/10.1016/S1004-9541(08)60277-3


Abstract In this work grand canonical Monte Carlo simulations were performed to study gas separation in three pairs of isoreticular metal-organic frameworks (IRMOFs) with and without catenation at room temperature. Mixture composed of CO2 and H2 was selected as the model system to separate. The results show that CO2 selectivity in catenated MOFs with multi-porous frameworks is much higher than their non-catenated counterparts. The simulations also show that the electrostatic interactions are very important for the selectivity, and the contributions of different electrostatic interactions are different, depending on pore size, pressure and mixture composition. In fact, changing the electrostatic interactions can even qualitatively change the adsorption behavior. A general conclusion is that the electrostatic interactions between adsorbate molecules and the framework atoms play a dominant role at low pressures, and these interactions in catenated MOFs have much more pronounced effects than those in their non-catenated counterparts, while the electrostatic interactions between adsorbate molecules become evident with increasing pressure, and eventually dominant.



2008

Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity

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B. Smit and T. L. M. Maesen, Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity Chem. Rev. 108 (10), 4125 (2008) http://dx.doi.org/10.1021/cr8002642


Computer Simulation of Shape Selectivity Effects

Handbook of Heterogeneous Catalysis

B. Smit and T. L. M. Maesen, "Computer Simulation of Shape Selectivity Effects" in Handbook of heterogeneous catalysis, edited by G. Ertl, H. Knözinger, F. Schueth, and J. Weitkamp (Wiley-VCH, Weinheim; Chichester, 2008), Vol. 5, pp. 1676. http://dx.doi.org/10.1002/9783527610044.hetcat0091


Towards a molecular understanding of shape selectivity

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B. Smit and T. L. M. Maesen, Towards a molecular understanding of shape selectivity Nature 451 (7179), 671 (2008) http://dx.doi.org/10.1038/nature06552

Shape selectivity is a simple concept: the transformation of reactants into products depends on how the processed molecules fit the active site of the catalyst. Nature makes abundant use of this concept, in that enzymes usually process only very few molecules, which fit their active sites. Industry has also exploited shape selectivity in zeolite catalysis for almost 50 years, yet our mechanistic understanding remains rather limited. Here we review shape selectivity in zeolite catalysis, and argue that a simple thermodynamic analysis of the molecules adsorbed inside the zeolite pores can explain which products form and guide the identification of zeolite structures that are particularly suitable for desired catalytic applications.

Shape-selective n-alkane hydroconversion at exterior zeolite surfaces

T. L. M. Maesen, R. Krishna, J. M. van Baten, B. Smit, S. Calero, and J. M. C. Sanchez, Shape-selective n-alkane hydroconversion at exterior zeolite surfaces J. Catal. 256 (1), 95 (2008) http://dx.doi.org/10.1016/j.jcat.2008.03.004

A critical review of the adsorption and catalysis of n- and methylalkanes demonstrates that the interior surface of TON- and MTT-type zeolites dominates both adsorption and catalysis, and that the contribution from the exterior surface is negligible. For both n- and methylalkane isomers, the experimental Henry constants at the interior TON-type zeolite surface are more than an order of magnitude greater than those at the exterior surface. Molecular simulations on exclusively interior TON-type silica surface reproduce the adsorption isotherms of n- and methylalkane isomers remarkably well and suggest that even an isomer as bulky as 2,3-dimethylpentane could have access to the interior TON-type zeolite surface. Only the reference state used in solution thermodynamics affords an equitable comparison between internal and external surface thermodynamics. It indicates that methylalkanes adsorb in a structured fashion at the exterior TON-type zeolite surface when the interior surface is inaccessible. But the entropic penalty for this organized exterior surface “pore mouth” or “key-lock” adsorption is high, so that methylalkanes prefer adsorption at the interior surface when it is accessible. We speculate that CHA- and ERI-type sieves exhibit exterior surface catalysis in long n-alkane conversion, but the database remains too small to allow investigation of the full potential of shape selectivity in exterior zeolite surface catalysis.

A New United Atom Force Field for Adsorption of Alkenes in Zeolites

B. Liu, B. Smit, F. Rey, S. Valencia, and S. Calero, A New United Atom Force Field for Adsorption of Alkenes in Zeolites J. Phys. Chem. C. 112 (7), 2492 (2008) http://dx.doi.org/10.1021/jp075809d


A new united atom force field was developed that accurately describes the adsorption properties of linear alkenes in zeolites. The force field was specifically designed for use in the inhomogeneous system and therefore a truncated and shifted potential was used. With the determined force field, we performed a comparative study on the adsorption behaviors of ethene and propene in four pure-silica small-pore eight-membered-ring zeolites, CHA, DDR, ITE, and IHW (named Chabazite, DD3R, ITQ-3, and ITQ-32, respectively), characterized for their paraffin/olefin separation capability. The different macroscopic adsorption behaviors of alkenes in the four zeolites were elucidated and related to their structures with the microscopic information obtained from the molecular simulations providing useful information for further rational design of such zeolites with tailored properties.

Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study

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B. Liu, Q. Yang, C. Xue, C. Zhong, B. Chen, and B. Smit, Enhanced adsorption selectivity of hydrogen/methane mixtures in metal-organic frameworks with interpenetration: A molecular simulation study J. Phys. Chem. C 112 (26), 9854 (2008) http://dx.doi.org/10.1021/jp802343n


In this work a systematic molecular simulation study was performed to study the effect of interpenetration on gas mixture separation in metal−organic frameworks (MOFs). To do this, three pairs of isoreticular MOFs (IRMOFs) with and without interpenetration were adopted to compare their adsorption separation selectivity for CH4/H2 mixtures at room temperature. The results show that methane selectivity is greatly enhanced in the interpenetrated IRMOFs compared with their noninterpenetrated counterparts, due to the formation of additional small pores and adsorption sites by the interpenetration of frameworks. Furthermore, this work shows methane selectivity behavior is more complex in the former and selectivity differs largely in the different areas of the pores, attributed to the existence of various small pores of different sizes. In addition, the present work shows the ideal adsorbed solution theory is likely to be applicable to interpenetrated MOFs with complex structures.

Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks

Graphical abstract: Molecular simulation of hydrogen diffusion in interpenetrated metal–organic frameworks

B. Liu, Q. Y. Yang, C. Y. Xue, C. L. Zhong, and B. Smit, Molecular simulation of hydrogen diffusion in interpenetrated metal-organic frameworks Phys. Chem. Chem. Phys. 10 (22), 3244 (2008) http://dx.doi.org/10.1039/b801494a


In this work a combined molecular dynamics simulation and dynamically corrected transition-state theory (dcTST) study was performed to investigate the effect of interpenetration (catenation) on hydrogen diffusion in metal–organic frameworks (MOFs) as well as their relationships. The results on 10 isoreticular MOFs (IRMOFs) with and without interpenetration show that catenation can reduce hydrogen diffusivity by a factor of 2 to 3 at room temperature, and for the interpenetrated IRMOFs with multi-pores of different sizes, free volume can serve as a measure for hydrogen diffusivity: the bigger the free volume, the larger the hydrogen diffusivity. In addition, the present work shows that dcTST can directly reveal the influence of the MOF structure on hydrogen diffusivity, which is a powerful tool for providing a better understanding of the relationship between gas diffusivity and MOF structure.


Molecular simulations of lipid-mediated protein-protein interactions

F. J. M. de Meyer, M. Venturoli, and B. Smit, Molecular simulations of lipid-mediated protein-protein interactions Biophys. J. 95 (4), 1851 (2008) http://dx.doi.org/10.1529/biophysj.107.124164


Recent experimental results revealed that lipid-mediated interactions due to hydrophobic forces may be important in determining the protein topology after insertion in the membrane, in regulating the protein activity, in protein aggregation and in signal transduction. To gain insight into the lipid-mediated interactions between two intrinsic membrane proteins, we developed a mesoscopic model of a lipid bilayer with embedded proteins, which we studied with dissipative particle dynamics. Our calculations of the potential of mean force between transmembrane proteins show that hydrophobic forces drive long-range protein-protein interactions and that the nature of these interactions depends on the length of the protein hydrophobic segment, on the three-dimensional structure of the protein and on the properties of the lipid bilayer. To understand the nature of the computed potentials of mean force, the concept of hydrophilic shielding is introduced. The observed protein interactions are interpreted as resulting from the dynamic reorganization of the system to maintain an optimal hydrophilic shielding of the protein and lipid hydrophobic parts, within the constraint of the flexibility of the components. Our results could lead to a better understanding of several membrane processes in which protein interactions are involved.


2007

Hydrocarbon conversion using molecular sieve SSZ-75

S. I. Zones, A. W. Burton, T. l. M. Maesen, B. Smit, and E. Beerdsen, Hydrocarbon conversion using molecular sieve SSZ-75, US Patent No. US Patent Application 2007/0284284 (2007).



In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems

N. E. R. Zimmermann, S. Jakobtorweihen, E. Beerdsen, B. Smit, and F. J. Keil, In-depth study of the influence of host-framework flexibility on the diffusion of small gas molecules in one-dimensional zeolitic pore systems J. Phys. Chem. C 111 (46), 17370 (2007) http://dx.doi.org/10.1021/jp0746446

Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves

B. Smit, Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves Stud. Surf. Scien. Catal. 170, 121 (2007) http://dx.doi.org/10.1016/S0167-2991(07)80830-5

Dewaxing process using zeolites MTT and GON

T. L. M. Maesen, E. Beerdsen, and B. Smit, Dewaxing process using zeolites MTT and GON, US Patent No. US Patent Application 2007/029229      (August 4, 2006 2007).


Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study

B. Liu, E. Garcia-Perez, D. Dubbeldam, B. Smit, and S. Calero, Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study J. Phys. Chem. C 111 (28), 10419 (2007) http://dx.doi.org/10.1021/jp0683521

Diffusion of chain molecules and mixtures in carbon nanotubes: The effect of host lattice flexibility and theory of diffusion in the Knudsen regime

S. Jakobtorweihen, C. P. Lowe, F. J. Keil, and B. Smit, Diffusion of chain molecules and mixtures in carbon nanotubes: The effect of host lattice flexibility and theory of diffusion in the Knudsen regime J. Chem. Phys. 127 (2) (2007) http://dx.doi.org/10.1063/1.2753477

A computational method to characterize framework aluminum in aluminosilicates

E. Garcia-Perez, D. Dubbeldam, B. Liu, B. Smit, and S. Calero, A computational method to characterize framework aluminum in aluminosilicates Angew. Chem.-Int. Edit. 46 (1-2), 276 (2007) http://dx.doi.org/10.1002/chin.200709002

Understanding diffusion in nanoporous materials

E. Beerdsen and B. Smit, Understanding diffusion in nanoporous materials Stud. Surf. Scien. Catal. 170, 1646 (2007) http://dx.doi.org/10.1016/S0167-2991(07)81042-1


2006

Understanding Diffusion in Nanoporous Materials

E. Beerdsen, D. Dubbeldam, and B. Smit, Understanding Diffusion in Nanoporous Materials Phys. Rev. Lett. 96, 044501 (2006) http://dx.doi.org/10.1103/PhysRevLett.96.044501

Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials

E. Beerdsen, D. Dubbeldam, and B. Smit, Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials J. Phys. Chem. B. 110, 22754 (2006) http://dx.doi.org/10.1021/jp0641278

Diffusion in Confinement - Agreement Between Experiments Better than Expected

E. Beerdsen and B. Smit, Diffusion in Confinement - Agreement Between Experiments Better than Expected J. Phys. Chem. B 110, 14529 (2006) http://dx.doi.org/10.1021/jp062867a

A Coarse-Graining Approach for the Proton Complex in Protonated Aluminosilicates

S. Calero, M. D. Lobato, E. Garcýa-Perez, J. A. Mejias, S. Lago, T. J. H. Vlugt, T. L. M. Maesen, B. Smit, and D. Dubbeldam, A Coarse-Graining Approach for the Proton Complex in Protonated Aluminosilicates J. Phys. Chem. B 110, 5838 (2006) http://dx.doi.org/10.1021/jp060174o

Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials 3

D. Dubbeldam, E. Beerdsen, S. Calero, and B. Smit, Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials J. Phys. Chem. B. 110 (7), 3164 (2006) http://dx.doi.org/10.1021/jp0542470

Temperature and Size Effects on Diffusion in Carbon Nanotubes

S. Jakobtorweihen, F. J. Keil, and B. Smit, Temperature and Size Effects on Diffusion in Carbon Nanotubes J. Phys. Chem. B 110, 16332 (2006) http://dx.doi.org/10.1021/jp063424+

A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: Loading dependence of self-diffusion in carbon nanotubes

S. Jakobtorweihen, C. P. Lowe, F. J. Keil, and B. Smit, A novel algorithm to model the influence of host lattice flexibility in molecular dynamics simulations: Loading dependence of self-diffusion in carbon nanotubes J. Chem. Phys. 124 (15) (2006) http://dx.doi.org/10.1063/1.2185619

Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field

B. Liu and B. Smit, Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field Phys. Chem. Chem. Phys. 8 (15), 1852 (2006) http://dx.doi.org/10.1039/b517774j

Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites

B. Liu and B. Smit, Evaluation of a new force field for describing the adsorption behavior of alkanes in various pure silica zeolites J. Phys. Chem. B 110, 20166 (2006) http://dx.doi.org/10.1021/jp064413j

Understanding cage effects in the n-alkane conversion on zeolites

T. L. M. Maesen, S. Calero, M. Schenk, and B. Smit, Understanding cage effects in the n-alkane conversion on zeolites J. Catal. 237, 278 (2006) http://dx.doi.org/10.1016/j.jcat.2005.11.007

Mesoscopic Simulations of Biological Membranes

B. Smit, M. Kranenburg, M. M. Sperotto, and M. Venturoli, Mesoscopic Simulations of Biological Membranes Lect. Notes Phys. 704, 259 (2006) http://dx.doi.org/10.1007/3-540-35284-8_11 

Molecular order and disorder of surfactants in clay nanocomposites

T. J. Tambach, E. S. Boek, and B. Smit, Molecular order and disorder of surfactants in clay nanocomposites Phys. Chem. Chem. Phys. 8 (23), 2700 (2006) http://dx.doi.org/10.1039/b601373b

Hysteresis in Clay Swelling Induced by Hydrogen Bonding: Accurate Prediction of Swelling States

T. J. Tambach, P. G. Bolhuis, E. J. M. Hensen, and B. Smit, Hysteresis in Clay Swelling Induced by Hydrogen Bonding: Accurate Prediction of Swelling States Langmuir 22, 1223 (2006) http://dx.doi.org/10.1021/la051367q

Mesoscopic models of biological membranes

M. Venturoli, M. M. Sperotto, M. Kranenburg, and B. Smit, Mesoscopic models of biological membranes Phys. Rep. 437, 1 (2006) http://dx.doi.org/10.1016/j.physrep.2006.07.006


2005

Molecular understanding of diffusion in confinement

E. Beerdsen, D. Dubbeldam, and B. Smit, Molecular understanding of diffusion in confinement Phys. Rev. Lett. 95, 164505 (2005) http://dx.doi.org/10.1103/PhysRevLett.95.164505

Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory

D. Dubbeldam, E. Beerdsen, T. J. H. Vlugt, and B. Smit, Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory J. Chem. Phys. 122 (22), 224712 (2005) http://dx.doi.org/10.1063/1.1924548

Molecular path control in zeolite membranes

D. Dubbeldam, S. Calero, E. Beerdsen, and B. Smit, Molecular path control in zeolite membranes Proc. Natl. Acad. Sci. USA 102 (35), 12317 (2005) http://dx.doi.org/10.1073/pnas.0503908102

Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations

E. Garcýa-Perez, I. M. Torrens, S. Lago, D. Dubbeldam, T. J. H. Vlugt, T. L. M. Maesen, B. Smit, R. Krishna, and S. Calero, Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations App. Surf. Scie. 252 (7), 716 (2005) http://dx.doi.org/10.1016/j.apsusc.2005.02.103

Understanding the loading dependence of self-diffusion in carbon nanotubes

S. Jakobtorweihen, M. G. Verbeek, C. P. Lowe, F. J. Keil, and B. Smit, Understanding the loading dependence of self-diffusion in carbon nanotubes Phys. Rev. Lett 95 (4), 044501 (2005) http://dx.doi.org/10.1103/PhysRevLett.95.044501

Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation

J. W. Jiang, S. I. Sandler, M. Schenk, and B. Smit, Adsorption and separation of linear and branched alkanes on carbon nanotube bundles from configurational-bias Monte Carlo simulation Phys. Rev. B 72 (4) (2005) http://dx.doi.org/10.1103/PhysRevB.72.045447

Phase Behavior of Model Lipid Bilayers

M. Kranenburg and B. Smit, Phase Behavior of Model Lipid Bilayers J. Phys. Chem. B 109, 6553 (2005) http://dx.doi.org/10.1021/jp0457646

Molecular simulations of the adsorption of cycloalkanes in MFI-type silica

M. Schenk, B. Smit, T. L. M. Maesen, and T. J. H. Vlugt, Molecular simulations of the adsorption of cycloalkanes in MFI-type silica Phys. Chem. Chem. Phys. 7 (13), 2622 (2005) http://dx.doi.org/10.1039/b504006j

Simulation Studies of Protein-Induced Bilayer Deformations, and Lipid-Induced Protein Tilting, on a Mesoscopic Model for Lipid Bilayers with Embedded Proteins

M. Venturoli, B. Smit, and M. M. Sperotto, Simulation Studies of Protein-Induced Bilayer Deformations, and Lipid-Induced Protein Tilting, on a Mesoscopic Model for Lipid Bilayers with Embedded Proteins. Biophys. J. 88, 1778 (2005) http://dx.doi.org/10.1529/biophysj.104.050849


2004

The selectivity of n-hexane hydroconversion on MOR-, MAZ- and FAU-type zeolites

S. Calero, M. Schenk, D. Dubbeldam, T. L. M. Maesen, and B. Smit, The selectivity of n-hexane hydroconversion on MOR-, MAZ- and FAU-type zeolites J. Catal. 228, …

Understanding the Role of Sodium During Adsorption. A Force Field for Alkanes in Sodium Exchanged Faujasites

S. Calero, D. Dubbeldam, R. Krishna, B. Smit, T. J. H. Vlugt, J. F. Denayer, J. A. Martens, and T. L. M. Maesen, Understanding the Role of Sodium During Adsorption. …

Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems

E. Beerdsen, B. Smit, and D. Dubbeldam, Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems Phys. Rev. Lett. 93, art. no 248301 (2004)

Computer modeling of micorporous materials

Catlowetal

C. R. A. Catlow, R. A. van Santen, and B. Smit (editors) Computer modeling of micorporous materials, edited by  (Elsevier, Amsterdam, 2004).

Microporous materials, …

Force field parametrization through fitting on inflection points in isotherms

D. Dubbeldam, S. Calero, T. J. H. Vlugt, R. Krishna, T. L. M. Maesen, E. Beerdsen, and B. Smit, Force field parametrization through fitting on inflection points …

United Atom Force Field for Alkanes in Nanoporous Materials

D. Dubbeldam, S. Calero, T. J. H. Vlugt, R. Krishna, T. L. M. Maesen, and B. Smit, United Atom Force Field for Alkanes in Nanoporous Materials J. Phys. Chem. B

Reply to the Comment on “Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects”

D. Dubbeldam, T. L. M. Maesen, and B. Smit, Reply to the Comment on “Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects” …

Capillary phase transitions of n-alkanes in a carbon nanotube

J. W. Jiang, S. I. Sandler, and B. Smit, Capillary phase transitions of n-alkanes in a carbon nanotube Nano Lett. 4 (2), 241 (2004) http://dx.doi.org/10.1021/nl034961y

Mesoscopic simulations of phase transitions in lipid bilayers

M. Kranenburg, C. Laforge, and B. Smit, Mesoscopic simulations of phase transitions in lipid bilayers Phys. Chem. Chem. Phys. 6, 4531 (2004) http://dx.doi.org/…

Comparison of mesoscopic phospholipid–water models

M. Kranenburg, J.-P. Nicolas, and B. Smit, Comparison of mesoscopic phospholipid–water models Phys. Chem. Chem. Phys. 6 (16), 4142 (2004) http://dx.doi.org/10.1039/…

Simulating the effect of alcohol on the structure of a membrane

M. Kranenburg and B. Smit, Simulating the effect of alcohol on the structure of a membrane FEBS Lett. 568 (1-3), 15 (2004) http://dx.doi.org/10.1016/j.febslet.…

Simulating Induced Interdigitation in Membranes

M. Kranenburg, M. Vlaar, and B. Smit, Simulating Induced Interdigitation in Membranes Biophys. J.. 87, 1596 (2004) http://dx.doi.org/10.1529/biophysj.104.045005

Alkane hydrocracking: shape selectivity or kinetics?

T. L. M. Maesen, S. Calero, M. Schenk, and B. Smit, Alkane hydrocracking: shape selectivity or kinetics? J. Catal. 221 (1), 241 (2004) http://dx.doi.org/10.1016/…

Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites

J. M. B. Ndjaka, G. Zwanenburg, B. Smit, and M. Schenk, Molecular simulations of adsorption isotherms of small alkanes in FER-, TON-, MTW- and DON-type zeolites

Simulating the effect of surfactant structure on bending moduli of monolayers

L. Rekvig, B. Hafskjold, and B. Smit, Simulating the effect of surfactant structure on bending moduli of monolayers J. Chem. Phys. 120 (10), 4897 (2004) http://…

Chain Length Dependencies of the Bending Modulus of Surfactant Monolayers

L. Rekvig, B. Hafskjold, and B. Smit, Chain Length Dependencies of the Bending Modulus of Surfactant Monolayers Phys. Rev. Lett.. 92 (11), art. no:116101 (2004)

Molecular simulations of surface forces and film rupture in oil/water/surfactant systems

L. Rekvig, B. Hafskjold, and B. Smit, Molecular simulations of surface forces and film rupture in oil/water/surfactant systems Langmuir 20 (26), 11583 (2004) http://…

Adsorption phenomena in microporous materials

B. Smit, "Adsorption phenomena in microporous materials" in Computer Modelling of Microporous Materials, edited by C. R. A. Catlow, R. A. van Santen, and B. Smit (…

A molecular mechanism of hysteresis in clay swelling

T. J. Tambach, P. G. Bolhuis, and B. Smit, A molecular mechanism of hysteresis in clay swelling Angew. Chem.-Int. Edit. 43 (20), 2650 (2004) http://dx.doi.org/…

Molecular simulations of swelling clay minerals

T. J. Tambach, E. J. M. Hensen, and B. Smit, Molecular simulations of swelling clay minerals J. Phys. Chem. B 108 (23), 7586 (2004) http://dx.doi.org/10.1021/jp049799h


2003


1990-1999

1999

Recoil growth algorithm for chain molecules with continuous interactions

S. Consta, T. J. H. Vlugt, J. W. Hoeth, B. Smit, and D. Frenkel, Recoil growth algorithm for chain molecules with continuous interactions Mol. Phys. 97 (12), 1243 (1999) http://dx.doi.org/10.1080/00268979909482926

Influence of isotherm inflection on diffusion in silicalite

R. Krishna, T. J. H. Vlugt, and B. Smit, Influence of isotherm inflection on diffusion in silicalite Chem. Eng. Sci. 54, 1751 (1999) http://dx.doi.org/10.1016/S0009-2509(98)00538-7

The shape selectivity of paraffin hydroconversion on TON-, MTT- and AEL-type Sieves

T. L. M. Maesen, M. Schenk, T.J.H.Vlugt, J. P. d. Jonge, and B. Smit, The shape selectivity of paraffin hydroconversion on TON-, MTT- and AEL-type Sieves J. Catal. 188, 403 (1999) http://dx.doi.org/10.1006/jcat.1999.2673

Simulating the self-assembly of model membranes

M. Venturoli and B. Smit, Simulating the self-assembly of model membranes PhysChemCom 10 (2), 45 (1999) http://dx.doi.org/10.1039/A906472I

Molecular Simulations of Adsorption Isotherms for Linear and Branched Alkanes and their Mixtures in Silicalite

T. J. H. Vlugt, R. Krishna, and B. Smit, Molecular Simulations of Adsorption Isotherms for Linear and Branched  Alkanes and their Mixtures in Silicalite J. Phys. Chem. B 103, 1102 (1999) http://dx.doi.org/10.1021/jp982736c


1998

Molecular Simulation of Adsorption of Short Linear Alkanes and their Mixtures in Silicalite

Z. Du, T. J. H. Vlugt, B. Smit, and G. Manos, Molecular Simulation of Adsorption of Short Linear Alkanes and their Mixtures in Silicalite Aiche J. 44, 1756 (1998) http://dx.doi.org/10.1002/aic.690440807

Sorption-induced diffusion-selective separation of hydrocarbon isomers using silicalite

R. Krishna, B. Smit, and T. J. H. Vlugt, Sorption-induced diffusion-selective separation of hydrocarbon isomers using silicalite J. Phys. Chem. A 102, 7727 (1998) http://dx.doi.org/10.1021/jp982438f

Simulation of alkane adsorption in the aluminophosphate molecular sieve AlPO4-5

T. Maris, T. J. H. Vlugt, and B. Smit, Simulation of alkane adsorption in the aluminophosphate molecular sieve  AlPO4-5 J. Phys. Chem. B 102, 7183 (1998) http://dx.doi.org/10.1021/jp981256i

Wassen in de computer

B. Smit, Wassen in de computer Natuur en Techniek 66, 20 (1998) 

Erratum:``Computer simulations of vapour-liquid phase equilibria of n-alkanes'' J. Chem. Phys. 102, 2126 (1995)

B. Smit, S. Karaborni, and J. I. Siepmann, Erratum:``Computer simulations of vapour-liquid phase equilibria of  n-alkanes'' J. Chem. Phys. 102, 2126 (1995) J. Chem. Phys. 109, 352 (1998) http://dx.doi.org/10.1063/1.476536


Improving the efficiency of the CBMC algorithm

T. J. H. Vlugt, M. G. Martin, B. Smit, J. I. Siepmann, and R. Krishna, Improving the efficiency of the CBMC algorithm Mol. Phys. 94, 727 (1998) http://dx.doi.org/10.1080/002689798167881

Adsorption of linear and branched alkanes in the zeolite silicalite-1

T. J. H. Vlugt, W. Zhu, F. Kapteijn, J. A. Moulijn, B. Smit, and R. Krishna, Adsorption of linear and branched alkanes in the zeolite silicalite-1 J. Am. Chem. Soc. 120, 5599 (1998) http://dx.doi.org/10.1021/ja974336t

Chain lenght effects of n-alkanes in Ferrierite

W. J. M. v. Well, X. Cottin, J. W. d. Haan, R. A. v. Santen, and B. Smit, Chain lenght effects of n-alkanes in Ferrierite Angew. Chem. (Int. Ed.) 37, 1081 (1998) http://dx.doi.org/10.1002/(SICI)1521-3773(19980504)37:8<1081::AID-ANIE1081>3.0.CO;2-O

Einfluss der Kettenlänge auf deren Adsorptionverhalten in Ferrierit

W. J. M. v. Well, X. Cottin, J. W. d. Haan, R. A. v. Santen, and B. Smit, Einfluss der Kettenlänge auf deren Adsorptionverhalten in Ferrierit Angew. Chem. 110, 1142 (1998) http://dx.doi.org/10.1002/(SICI)1521-3757(19980420)110:8<1142::AID-ANGE1142>3.0.CO;2-Q


Chain lenght effects of linear alkanes in zeolite ferrierite Part I: Sorption and 13C NMR experiments

W. J. M. v. Well, X. Cottin, J. W. d. Haan, B. Smit, G. Nivarthy, J. A. Lercher, J. H. C. v. Hooff, and R. A. v. Santen, Chain lenght effects of linear alkanes in zeolite ferrierite Part I:  Sorption and 13C NMR experiments J. Phys. Chem. B 102, 3945 (1998) http://dx.doi.org/10.1021/jp980398+

Chain length effects of linear alkanes in zeolite ferrierite Part II: Molecular simulations

W. J. M. v. Well, X. Cottin, B. Smit, J. H. C. v. Hooff, and R. A. v. Santen, Chain length effects of linear alkanes in zeolite ferrierite Part II:   Molecular simulations J. Phys. Chem. B 102, 3952 (1998) http://dx.doi.org/10.1021/jp9803992

Combining dissipative particle dynamics and Monte Carlo techniques

S. M. Willemsen, T. J. H. Vlugt, H. C. J. Hoefsloot, and B. Smit, Combining dissipative particle dynamics and Monte Carlo techniques J. Comp. Phys. 147, 507 (1998) http://dx.doi.org/10.1006/jcph.1998.6099


1997

Configurational-bias Monte Carlo calculations on n-alkane sorption in zeolites RHO and FER

S. P. Bates, W. J. M. v. Well, R. A. v. Santen, and B. Smit, Configurational-bias Monte Carlo calculations on n-alkane sorption in  zeolites RHO and FER Mol. Sim. 19, 301 (1997) http://dx.doi.org/10.1080/08927029708024159

Understanding Molecular Simulations: Simulating Phase Coexistence

D. Frenkel and B. Smit, Understanding Molecular Simulations: Simulating Phase Coexistence Comp. in Phys. 11, 246 (1997)

Simulating the Adsorption and Diffusion of Hydrocarbons in Zeolites

B. Smit, L. D. J. C. Loyens, and G. L. M. M. Verbist, Simulating the Adsorption and Diffusion of Hydrocarbons in Zeolites Faraday Discuss. 106, 93 (1997) http://dx.doi.org/10.1039/a701559c


1996

Energetics of n-alkanes in zeolites: A configurational-bias Monte Carlo investigation into pore size dependence

S. P. Bates, W. J. M. v. Well, R. A. v. Santen, and B. Smit, Energetics of n-alkanes in zeolites: A configurational-bias Monte Carlo   investigation into pore size dependence J. Am. Chem. Soc. 118, 6753 (1996) http://dx.doi.org/10.1021/ja953856q

Location and conformation of n-alkanes in zeolites: An analysis of configurational-bias Monte Carlo calculations

S. P. Bates, W. J. M. v. Well, R. A. v. Santen, and B. Smit, Location and conformation of n-alkanes in zeolites: An analysis of   configurational-bias Monte Carlo calculations J. Phys. Chem. 100, 17573 (1996) http://dx.doi.org/10.1021/jp961386w


Understanding Molecular Simulations: from Algorithms to Applications

D. Frenkel and B. Smit, Understanding Molecular Simulations: from Algorithms to Applications. (Academic Press, San Diego, 1996)

Associating lattice fluids near hard and interacting walls

R. H. C. Janssen, E. Nies, and B. Smit, Associating lattice fluids near hard and interacting walls Langmuir 12, 6537 (1996) http://dx.doi.org/10.1021/la9605910

Le ballet moléculaire de l'huile et du savon

S. Karaborni, K. Esselink, and B. Smit, Le ballet moléculaire de l'huile et du savon La Recherche 284, 74 (1996)

Computer simulations of surfactant structures

S. Karaborni and B. Smit, Computer simulations of surfactant structures Curr. Opin. Coll. Interf. Sci. 1, 411 (1996) http://dx.doi.org/10.1016/S1359-0294(96)80141-5

The swelling of clays: molecular simulations of the hydration of montmorillonite

S. Karaborni, B. Smit, W. Heidug, J. Urai, and E. v. Oort, The swelling of clays: molecular simulations of the hydration of montmorillonite Science 271, 1102 (1996) http://dx.doi.org/10.1126/science.271.5252.1102

Molecular simulations of fluid phase equilibria

B. Smit, Molecular simulations of fluid phase equilibria Fluid Phase Equilibria 116, 249 (1996) http://dx.doi.org/10.1016/0378-3812(95)02893-5

Molecular simulations of adsorption: from argon to long-chain paraffins

B. Smit, Molecular simulations of adsorption: from argon to long-chain paraffins Rev.  Int. Fran.Petr. 51, 73 (1996) http://dx.doi.org/10.2516/ogst:1996006

Computational physics in industry

B. Smit, Computational physics in industry Physica Scripta T66, 80 (1996) http://dx.doi.org/10.1088/0031-8949/1996/T66/010

Computational physics in industry

B. Smit, Computational physics in industry Europhys. News 27, 189 (1996)

Solid-solid and liquid-solid phase equilibria for the restricted primitive model

B. Smit, K. Esselink, and D. Frenkel, Solid-solid and liquid-solid phase equilibria for the restricted primitive model Mol. Phys. 87, 159 (1996) http://dx.doi.org/10.1080/00268979600100081


1995

Kommensurate Einfrieren von n-Alkanen im Silicalit

W. J. M. v. Well, J. P. Wolthuizen, B. Smit, J. H. C. v. Hooff, and R. A. v. Santen, Kommensurate Einfrieren von n-Alkanen im Silicalit Angew. Chem. 107, 2765 (1995) http://dx.doi.org/10.1002/ange.19951072234

Commensurate freezing of n-alkanes in silicalite

W. J. M. v. Well, J. P. Wolthuizen, B. Smit, J. H. C. v. Hooff, and R. A. v. Santen, Commensurate freezing of n-alkanes in silicalite Angew. Chem. (Int. Ed.) 34, 2543 (1995) http://dx.doi.org/10.1002/anie.199525431

Commensurate ``freezing'' of alkanes in the channels of a zeolite

B. Smit and T. L. M. Maesen, Commensurate ``freezing'' of alkanes in the channels of a zeolite Nature 374, 42 (1995) http://dx.doi.org/10.1038/374039a0

Computer simulations of vapour-liquid phase equilibria of n-alkanes

B. Smit, S. Karaborni, and J. I. Siepmann, Computer simulations of vapour-liquid phase equilibria of n-alkanes J. Chem. Phys. 102, 2126 (1995) http://dx.doi.org/10.1063/1.469563

Molecular simulations of thermodynamic properties: from argon to long-chain paraffins

B. Smit, Molecular simulations of thermodynamic properties: from argon to long-chain paraffins Ind. Eng. Chem. Res. 34, 4166 (1995) http://dx.doi.org/10.1021/ie00039a003

Simulating the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite

B. Smit, Simulating the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite J. Phys. Chem. 99, 5597 (1995) http://dx.doi.org/10.1021/j100015a050

Grand-canonical Monte Carlo simulations of chain molecules: Adsorption isotherms of alkanes in zeolites

B. Smit, Grand-canonical Monte Carlo simulations of chain molecules: Adsorption  isotherms of alkanes in zeolites Mol. Phys. 85, 153 (1995) http://dx.doi.org/10.1080/0026897950010101

Simulating complex fluids

K. Esselink, P. A. J. Hilbers, S. Karaborni, J. I. Siepmann, and B. Smit, Simulating complex fluids Mol. Sim. 14, 259 (1995) http://dx.doi.org/10.1080/08927029508022022

Parallel Monte Carlo simulations

K. Esselink, L. D. J. C. Loyens, and B. Smit, Parallel Monte Carlo simulations Phys. Rev. E 51, 1560 (1995) http://dx.doi.org/10.1103/PhysRevE.51.1560


Molecular simulations of the vapour-liquid coexistence curve of methanol

M. E. v. Leeuwen and B. Smit, Molecular simulations of the vapour-liquid coexistence curve of methanol J. Phys. Chem. 99, 1831 (1995) http://dx.doi.org/10.1021/j100007a006

Parallel Gibbs-ensemble simulations

L. D. J. C. Loyens, B. Smit, and K. Esselink, Parallel Gibbs-ensemble simulations Mol. Phys. 86, 171 (1995) http://dx.doi.org/10.1080/00268979500101921

The condition of microscopic reversibility in the Gibbs-ensemble Monte Carlo simulations of phase equilibria

L. F. Rull, G. Jackson, and B. Smit, The condition of microscopic reversibility in the Gibbs-ensemble Monte  Carlo simulations of phase equilibria Mol. Phys. 85, 435 (1995) http://dx.doi.org/10.1080/00268979500101231


1994

Computer simulations of the energetics and siting of n-alkanes in zeolites

B. Smit and J. I. Siepmann, Computer simulations of the energetics and siting of n-alkanes in zeolites J. Phys. Chem. 98, 8442 (1994) http://dx.doi.org/10.1021/j100085a027

Simulating the adsorption of alkanes in zeolites

B. Smit and J. I. Siepmann, Simulating the adsorption of alkanes in zeolites Science 264, 1118 (1994) http://dx.doi.org/10.1126/science.264.5162.1118

Free energies and phase equilibria of chain molecules

B. Smit, S. Karaborni, and J. I. Siepmann, Free energies and phase equilibria of chain molecules Macromol. Symp. 81, 343 (1994)

Models of micelle formation

N. M. v. Os, B. Smit, and S. Karaborni, Models of micelle formation Recl. Trav. Chim. Pays-Bas 113, 181 (1994) http://dx.doi.org/10.1002/recl.19941130404

Simulating the self-assembly of gemini surfactants

S. Karaborni, K. Esselink, P. A. J. Hilbers, B. Smit, J. Karthauser, N. M. v. Os, and R. Zana, Simulating the self-assembly of gemini surfactants Science 266, 254 (1994) http://dx.doi.org/10.1126/science.266.5183.254

Simulating surfactant self-assembly

S. Karaborni, K. Esselink, P. A. J. Hilbers, and B. Smit, Simulating surfactant self-assembly J. Phys.: Condens.  Matter 6, A351 (1994) http://dx.doi.org/10.1088/0953-8984/6/23A/058

Molecular dynamics simulations of model oil/water/surfactant systems

K. Esselink, P. A. J. Hilbers, N. M. v. Os, B. Smit, and S. Karaborni, Molecular dynamics simulations of model oil/water/surfactant systems Coll. and Surfaces A 91, 155 (1994) http://dx.doi.org/10.1016/0927-7757(94)02877-X


1993

Vapour-liquid equilibria of Stockmayer fluids: computer simulations and perturbation theory

M. E. van Leeuwen, B. Smit, and E. M. Hendriks, Vapour-liquid equilibria of Stockmayer fluids: computer simulations and perturbation theory Mol. Phys. 78, 271 (1993) http://dx.doi.org/10.1080/00268979300100231

What makes a polar fluid a liquid?

M. E. v. Leeuwen and B. Smit, What makes a polar fluid a liquid? Phys. Rev. Lett. 71, 3991 (1993) http://dx.doi.org/10.1103/PhysRevLett.71.3991

Efficient parallel implementation of molecular dynamics on a toroidal network: Part I Parallelizing Strategy

K. Esselink, B. Smit, and P. A. J. Hilbers, Efficient parallel implementation of molecular dynamics on a toroidal network: Part I Parallelizing Strategy J. Comp. Phys. 106, 101 (1993) http://dx.doi.org/10.1006/jcph.1993.1094

Surfactant adsorption at liquid/liquid interfaces: comparison of experimental results with SCF calculations and molecular dynamics simulations

N. M. v. Os, L. A. M. Rupert, B. Smit, P. A. J. Hilbers, K. Esselink, M. R. Bohmer, and L. K. Koopal, Surfactant adsorption at liquid/liquid interfaces: comparison of   experimental results with SCF calculations and molecular dynamics simulations

Simulating the critical properties of complex fluids

J. I. Siepmann, S. Karaborni, and B. Smit, Simulating the critical properties of complex fluids Nature 365, 330 (1993) http://dx.doi.org/10.1038/365330a0

Vapor-liquid equilibria of model alkanes

J. I. Siepmann, S. Karaborni, and B. Smit, Vapor-liquid equilibria of model alkanes J. Am. Chem. Soc. 115, 6454 (1993) http://dx.doi.org/10.1021/ja00067a088

Computer simulations in the Gibbs ensemble

B. Smit, Computer simulations in the Gibbs ensemble in Computer simulation in Chemical Physics, edited by M. P. Allen and D. J. Tildesley (Kluwer, Dordrecht, 1993), pp. 173.

Computer simulations of surfactants

B. Smit, Computer simulations of surfactants in Computer simulation in Chemical Physics, edited by M. P. Allen and D. J. Tildesley (Kluwer, Dordrecht, 1993), pp. 461.

Computer simulations of surfactant self-assembly

B. Smit, K. Esselink, P. A. J. Hilbers, N. M. v. Os, and I. Szleifer, Computer simulations of surfactant self-assembly Langmuir 9, 9 (1993) http://dx.doi.org/10.1021/la00025a003

Computer simulations of surfactant self assembly

B. Smit, P. A. J. Hilbers, and K. Esselink, Computer simulations of surfactant self assembly Int. J. of Mod. Phys C 4, 393 (1993) http://dx.doi.org/10.1142/S0129183193000422 

Computer simulations of simple oil/water/surfactant systems

B. Smit, P. A. J. Hilbers, and K. Esselink, Computer simulations of simple oil/water/surfactant systems Tenside Surf. Det. 30, 287 (1993)


1992

Electrostatic analogy for surfactant assemblies

D. Wu, D. Chandler, and B. Smit, Electrostatic analogy for surfactant assemblies J. Phys. Chem. 96, 4077 (1992) http://dx.doi.org/10.1021/j100189a030

Comment on "Determination of the chemical potential of polymeric systems from Monte Carlo simulations''

B. Smit, G. C. A. M. Mooij, and D. Frenkel, Comment on "Determination of the chemical potential of polymeric systems from Monte Carlo simulations'' Phys. Rev. Lett. 68, 3657 (1992) http://dx.doi.org/10.1103/PhysRevLett.68.3657

Computer simulations of surfactants at a liquid/liquid interface

B. Smit, P. A. J. Hilbers, and K. Esselink, Computer simulations of surfactants at a liquid/liquid interface in Structure and Dynamics of Strongly Interacting Colloids and Supramolecular Aggregates in Solution, edited by S.-H. a. H. Chen, J.S. and Tartaglia, P. …

Effect of a density-dependent potential on the phase behavior of fluids

B. Smit, T. Hauschild, and J. M. Prausnitz, Effect of a density-dependent potential on the phase behavior of fluids Mol. Phys. 77, 1021 (1992) http://dx.doi.org/10.1080/00268979200102971

Surfactants can be modelled: dynamical processes in micelles reproduced

B. Smit, Surfactants can be modelled: dynamical processes in micelles reproduced Europhys. News 23, 177 (1992)

Phase diagrams of Lennard-Jones fluids

B. Smit, Phase diagrams of Lennard-Jones fluids J. Chem. Phys. 96, 8639 (1992) http://dx.doi.org/10.1063/1.462271

A simple theory of weakly inhomogeneous fluids

A. G. Schlijper and B. Smit, A simple theory of weakly inhomogeneous fluids Fluid Phase Equilibria 76, 11 (1992) http://dx.doi.org/10.1016/0378-3812(92)85074-I

Molecular dynamics studies of polar/nonpolar fluid mixtures. II. Mixtures of Stockmayer and polarizable Lennard-Jones fluids

G. C. A. M. Mooij, S. W. d. Leeuw, B. Smit, and C. P. Williams, Molecular dynamics studies of polar/nonpolar fluid mixtures. II. Mixtures  of Stockmayer and polarizable Lennard-Jones fluids J. Chem. Phys. 97, 5113 (1992) http://dx.doi.org/10.1063/1.463833

Direct simulation of phase equilibria of chain molecules

G. C. A. M. Mooij, D. Frenkel, and B. Smit, Direct simulation of phase equilibria of chain molecules J. Phys.: Condens.  Matter 4, L255 (1992) http://dx.doi.org/10.1088/0953-8984/4/16/001

Unexpected length dependence of the solubility of chain molecules

D. Frenkel and B. Smit, Unexpected length dependence of the solubility of chain molecules Mol. Phys. 75, 983 (1992) http://dx.doi.org/10.1080/00268979200100761

Novel scheme to study structural and thermal properties of continuously deformable molecules

D. Frenkel, G. C. A. M. Mooij, and B. Smit, Novel scheme to study structural and thermal properties of continuously deformable molecules J. Phys.: Condens.  Matter 4, 3053 (1992) http://dx.doi.org/10.1088/0953-8984/4/12/006


1991

Structure of a water/oil interface in the presence of micelles: A computer simulation study

B. Smit, P. A. J. Hilbers, K. Esselink, L. A. M. Rupert, N. M. v. Os, and A. G. Schlijper, Structure of a water/oil interface in the presence of micelles: A computer simulation study

Vapour-liquid equilibria of the hard-core Yukawa fluid

B. Smit and D. Frenkel, Vapour-liquid equilibria of the hard-core Yukawa fluid Mol. Phys. 74, 35 (1991) http://dx.doi.org/10.1080/00268979100102031

Vapour-liquid equilibria of the two dimensional Lennard-Jones fluid(s)

B. Smit and D. Frenkel, Vapour-liquid equilibria of the two dimensional Lennard-Jones fluid(s) J. Chem. Phys. 94, 5663 (1991) http://dx.doi.org/10.1063/1.460477

Introduction to Zeolite Theory and Modelling

R. A. van Santen, D. P. de Bruyn, C. J. J. den Ouden, and B. Smit, "Introduction to Zeolite Theory and Modelling" in Introduction to Zeolite Science and Practice, edited by H. a. …

The mobility of adsorbed species in zeolites: Methane, ethane and propane diffusivities

A. K. Nowak, C. J. J. d. Ouden, S. D. Pickett, B. Smit, A. K. Cheetham, M. F. M. Post, and J. M. Thomas, The mobility of adsorbed species in zeolites: Methane, ethane and propane …


1990

Fluid-fluid phase separation in a Repulsive alpha-exp-6 mixture: A comparison with the full alpha-exp-6 mixture by means of computer simulations

A. de Kuiper, B. Smit, J. A. Schouten, and J. P. J. Michels, Fluid-fluid phase separation in a Repulsive alpha-exp-6 mixture: A comparison with the …

Molecular dynamics studies of polar/nonpolar fluid mixtures: I. Mixtures of Lennard-Jones and Stockmayer fluids

S. W. de Leeuw, B. Smit, and C. P. Williams, Molecular dynamics studies of polar/nonpolar fluid mixtures: I. Mixtures of Lennard-Jones and Stockmayer …

The mobility of adsorbed species in zeolites: A molecular dynamics simulation of xenon in silicalit

S. D. Pickett, A. K. Nowak, J. M. Thomas, B. K. Peterson, J. F. Swift, A. K. Cheetham, C. J. J. d. Ouden, B. Smit, and M. Post, The mobility of adsorbed …

A new local states method for the calculation of free energies in {Monte Carlo} simulations of lattice models

A. G. Schlijper, A. R. D. v. Bergen, and B. Smit, A new local states method for the calculation of free energies in {Monte   Carlo} simulations of lattice …

Computer Simulation of Phase Coexistence: from Atoms to Surfactants

B. Smit, Computer Simulation of Phase Coexistence: from Atoms to Surfactants (PhD thesis, Utrecht University), 1990.

The structure of the water/oil interface in the presence of micelles

B. Smit, P. A. J. Hilbers, K. Esselink, L. A. M. Rupert, N. M. v. Os, and A. G. Schlijper, The structure of the water/oil interface in the presence …

Effects of chain length of surfactants on the interfacial tension: Molecular dynamics simulations and experiments

B. Smit, A. G. Schlijper, L. A. M. Rupert, and N. M. v. Os, Effects of chain length of surfactants on the interfacial tension: Molecular dynamics simulations …

Vapour-liquid equilibria for quadrupolar Lennard-Jones fluids

B. Smit and C. P. Williams, Vapour-liquid equilibria for quadrupolar Lennard-Jones fluids J. Phys.: Condens.  Matter 2, 4281 (1990) http://dx.doi.org/…

Free energy computations of mixtures of Stockmayer and polerizable Lennard-Jones fluids

G. Mooij, S. W. D. Leeuw, C. P. Williams, and B. Smit, Free energy computations of mixtures of Stockmayer and polerizable Lennard-Jones fluids Mol. …



1980-1989

1989

Local compositions and thermodynamics of polar/non-polar mixtures Fluid Phase Equilibria

S. W. d. Leeuw, C. P. Williams, and B. Smit, Local compositions and thermodynamics of polar/non-polar mixtures Fluid Phase Equilibria 48, 99 (1989) http://dx.doi.org/10.1016/…

Computer simulations in zeolite catalysis research

C. J. J. d. Ouden, B. Smit, A. F. H. Wielers, R. A. Jackson, and A. K. Nowak, Computer simulations in zeolite catalysis research Molec. Sim. 4, 121 (1989) http://dx.doi.org/…

Two-sided bound on the free energy from local states in Monte Carlo simulations

A. G. Schlijper and B. Smit, Two-sided bound on the free energy from local states in Monte Carlo simulations J. of Stat. Phys. 56, 247 (1989) http://dx.doi.org/10.1007/BF01044436

13. The influence of the quality of the solvent on the properties of a polymer. A thermodynamic model and molecular dynamics calculations

B. Smit, K. R. Cox, and J. P. J. Michels, The influence of the quality of the solvent on the properties of a polymer. A thermodynamic model and molecular dynamics calculations

12. Explicit expression for finite size corrections to the chemical potential

B. Smit and D. Frenkel, Explicit expression for finite size corrections to the chemical potential J. Phys.: Condens. Matt. 1, 8659 (1989) http://dx.doi.org/10.1088/0953-8984/…

11. Calculation of the chemical potential in the Gibbs ensemble

B. Smit and D. Frenkel, Calculation of the chemical potential in the Gibbs ensemble Mol. Phys. 68, 951 (1989) http://dx.doi.org/10.1080/00268978900102651

10. Monte-Carlo-simulaties van de adsorptie van methaan in zeolieten

B. Smit and C. J. J. den Ouden, Monte-Carlo-simulaties van de adsorptie van methaan in zeolieten Ned. Tijdschrift voor Natuurkunde A55, 82 (1989)

9. Computer simulations in the Gibbs ensemble

B. Smit, P. d. Smedt, and D. Frenkel, Computer simulations in the Gibbs ensemble Mol. Phys. 68, 931 (1989) http://dx.doi.org/10.1080/00268978900102641

8. Vapour-liquid equilibria for Stockmayer fluids

B. Smit, C. P. Williams, E. M. Hendriks, and S. W. d. Leeuw, Vapour-liquid equilibria for Stockmayer fluids Mol. Phys. 68, 765 (1989) http://dx.doi.org/10.1080/00268978900102531


1988

7. Molecular dynamics simulations of amphiphilic molecules at a liquid-liquid interface

B. Smit, Molecular dynamics simulations of amphiphilic molecules at a liquid-liquid interface Phys. Rev. A 37, 3431 (1988) http://dx.doi.org/10.1103/PhysRevA.37.3431

6. Monte Carlo simulations on the relation between the structure and properties of zeolites: The adsorption of small hydrocarbons

B. Smit and C. J. J. d. Ouden, Monte Carlo simulations on the relation between the structure and   properties of zeolites: The adsorption of small hydrocarbons J.  Phys.  Chem. 92, 7169 (1988) http://dx.doi.org/10.1021/j100337a004

5. Evidence of phase separation in mixture of Lennard-Jones and Stockmayer fluids

S. W. d. Leeuw, C. P. Williams, and B. Smit, Evidence of phase separation in mixture of Lennard-Jones and Stockmayer fluids Mol. Phys. 65, 1269 (1988) http://dx.doi.org/10.1080/00268978800101771

4. A new approach for calculating the accessible volume in equations of state for mixtures I. Theory and implementation in the van der Waals equation of state

B. Smit and K. R. Cox, A new approach for calculating the accessible volume in equations of state   for mixtures I. Theory and implementation in the van der Waals equation of state Fluid Phase Equilibria 43, 171 (1988) http://dx.doi.org/10.1016/0378-3812(88)87004-3

3. A new approach for calculating the accessible volume in equations of state for mixtures II. Application to Lennard-Jones mixtures

B. Smit and K. R. Cox, A new approach for calculating the accessible volume in equations of state  for mixtures II. Application to Lennard-Jones mixtures Fluid Phase Equilibria 43, 181 (1988) http://dx.doi.org/10.1016/0378-3812(88)87005-5

2. Influence of the density of the solvent on the static and dynamic properties of star polymers

B. Smit, A. v. d. Put, C. J. Peters, J. d. S. Arons, and J. P. J. Michels, Influence of the density of the solvent on the static and dynamic properties of star polymers Chem. Phys. Lett. 144, 555 (1988) http://dx.doi.org/10.1016/0009-2614(88)87314-7

1. Influence of the density of the solvent on the static and dynamic properties of star polymers

B. Smit, A. v. d. Put, C. J. Peters, J. d. S. Arons, and J. P. J. Michels, Influence of the density of the solvent on the static and dynamic properties  of star polymers J. Chem. Phys. 88, 3372 (1988) http://dx.doi.org/10.1063/1.453932

Abstract: We present molecular dynamics simulations of a polymer in a solvent of monomers. …



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