Articles

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2014

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

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.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  (2013) http://dx.doi.org/10.1039/…

Small scale membrane mechanics

P. Rangamani, A. Benjamini, A. Agrawal, B. Smit, D. Steigmann, and G. Oster, Small scale membrane mechanics Biomech Model Mechanobiol, 1 (2013) http://dx.doi.…

Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks

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 Greenhouse Gas Sci Technol. 3, 1 (2013) http://dx.doi.org/10.1002/ghg.1352

Research on carbon capture …

On the Thermodynamics of Framework Breathing: A Free Energy Model for Gas Adsorption in MIL-53 2

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 2

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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 Comm

Understanding CO2 Dynamics in Metal–Organic Frameworks wit Open Metal Sites 2

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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 2

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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

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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. …


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

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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

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

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

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

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

Theoretical Simulation of n-Alkane Cracking on Zeolites

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

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

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

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

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

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

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

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

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

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

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

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

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

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


1999

Molecular 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

Molecular Simulation techniques using classical force fields

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

Adsorption and Diffusion in Porous Systems

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

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

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

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

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

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

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


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

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


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


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 


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. …


1989

16. 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/…

15. 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/…

14. 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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