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

Figure 1 - Unfortunately we are unable to provide accessible alternative text for this. If you require assistance to access this image, or to obtain a text description, please contact npg@nature.com

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


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