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

Understanding the Window Effect in Zeolite Catalysis

Dubbeldam, D., Calero, S., Maesen, T. L. M., & Smit, B. (2003) · Angewandte Chemie International Edition · doi:10.1002/anie.200351110 · Cited by 82

Efficient schemes to compute diffusive barrier crossing rates

Ruiz-Montero, M. J., Frenkel, D., & Brey, J. J. (1997) · Molecular Physics · doi:10.1080/00268979709482677 · Cited by 82

A chain of states method for investigating infrequent event processes occurring in multistate, multidimensional systems

Sevick, E. M., Bell, A. T., & Theodorou, D. N. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464093 · Cited by 81

Diffusion of linear paraffins and cyclohexane in NaX and 5A zeolite crystals

Eić, M., & Ruthven, D. M. (1988) · Zeolites · doi:10.1016/s0144-2449(88)80223-9 · Cited by 80

Proceedings from the Ninth International Zeolite Conference

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Adsorption of Liquid-Phase Alkane Mixtures in Silicalite: Simulations and Experiment

Chempath, S., Denayer, J. F. M., Meyer, K. M. A. D., Baron, G. V., & Snurr, R. Q. (2003) · Langmuir · doi:10.1021/la035362+ · Cited by 79

Simulation of Alkane Adsorption in the Aluminophosphate Molecular Sieve AlPO4−5

Maris, T., Vlugt, T. J. H., & Smit, B. (1998) · The Journal of Physical Chemistry B · doi:10.1021/jp981256i · Cited by 79

Molecular Simulation Study of the Structural Rearrangement of Methane Adsorbed in Aluminophosphate AlPO4-5

Lachet, V., Boutin, A., Pellenq, R. J. ‐., Nicholson, D., & Fuchs, A. H. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953393a · Cited by 78

Adsorption and Diffusion of n-Hexane/2-Methylpentane Mixtures in Zeolite Silicalite: Experiments and Modeling

Schuring, D., Koriabkina, A. O., de Jong, A. M., Smit, B., & van Santen, R. A. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp010158l · Cited by 74

Sorption Properties of AlPO4-5 and SAPO-5 Zeolite-like Materials

Martin, C., Tosi-Pellenq, N., Patarin, J., & Coulomb, J. P. (1998) · Langmuir · doi:10.1021/la960755c · Cited by 74

Effect of topology and molecular occupancy on self-diffusion in lattice models of zeolites—Monte-Carlo simulations

Coppens, M., Bell, A. T., & Chakraborty, A. K. (1998) · Chemical Engineering Science · doi:10.1016/s0009-2509(98)00047-5 · Cited by 74

A configurational bias Monte Carlo method for linear and cyclic peptides

Deem, M. W., & Bader, J. S. (1996) · Molecular Physics · doi:10.1080/00268979600100841 · Cited by 73

Predictive Assessment of Surface Resistances in Zeolite Membranes Using Atomically Detailed Models

Newsome, D. A., & Sholl, D. S. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp044247k · Cited by 72

Diffusion of hydrocarbon mixtures in MFI zeolite: Influence of intersection blocking

Krishna, R., & van Baten, J. M. (2007) · Chemical Engineering Journal · doi:10.1016/j.cej.2007.11.026 · Cited by 72

Efficient Monte Carlo methods for cyclic peptides

WU, M. G., & Deem, M. W. (1999) · Molecular Physics · doi:10.1080/00268979909482855 · Cited by 72

New insights into zeolite formation from molecular modeling

Auerbach, S. M., Ford, M. H., & Monson, P. A. (2005) · Current Opinion in Colloid & Interface Science · doi:10.1016/j.cocis.2005.09.012 · Cited by 71

Diffusion of Binary Mixtures in Zeolites: Kinetic Monte Carlo versus Molecular Dynamics Simulations

Paschek, D., & Krishna, R. (2000) · Langmuir · doi:10.1021/la000695h · Cited by 71

Mobility of adsorbed species in zeolites: methane, ethane, and propane diffusivities

Nowak, A. K., Ouden, C. J. J. D., Pickett, S. D., Smit, B., Cheetham, A. K., Post, M. F. M., & Thomas, J. M. (1991) · The Journal of Physical Chemistry · doi:10.1021/j100155a067 · Cited by 70

Cage effect on product distribution from cracking over crystalline aluminosilicate zeolites

CHEN, N. (1969) · Journal of Catalysis · doi:10.1016/0021-9517(69)90409-6 · Cited by 70

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

Liu, B., Smit, B., Rey, F., Valencia, S., & Calero, S. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp075809d · Cited by 69

Molecular Dynamics Simulation of n-Butane−Methane Mixtures in Silicalite

Gergidis, L. N., & Theodorou, D. N. (1999) · The Journal of Physical Chemistry B · doi:10.1021/jp983680p · Cited by 69

Molecular simulations of adsorption and siting of light alkanes in silicalite-1

Krishna, R., & Paschek, D. (2001) · Physical Chemistry Chemical Physics · doi:10.1039/b007987l · Cited by 69

Vapor-liquid equilibria of model alkanes

Siepmann, J. I., Karaborni, S., & Smit, B. (1993) · Journal of the American Chemical Society · doi:10.1021/ja00067a088 · Cited by 67

Understanding cage effects in the n-alkane conversion on zeolites

Maesen, T. L. M., Beerdsen, E., Calero, S., Dubbeldam, D., & Smit, B. (2005) · Journal of Catalysis · doi:10.1016/j.jcat.2005.11.007 · Cited by 66

Understanding Zeolite Catalysis: Inverse Shape Selectivity Revised

Schenk, M., Calero, S., Maesen, T. L. M., van Benthem, L. L., Verbeek, M. G., & Smit, B. (2002) · Angewandte Chemie International Edition · doi:10.1002/1521-3773(20020715)41:14<2499::aid-anie2499>3.0.co;2-t · Cited by 66

A transition-state theory approach to adsorbate dynamics at arbitrary loadings

Tunca, C., & Ford, D. M. (1999) · The Journal of Chemical Physics · doi:10.1063/1.479552 · Cited by 65

Diffusion of n-paraffins in offretite-erionite type zeolites

Cavalcante, C. L., Eić, M., Ruthven, D. M., & Occelli, M. L. (1995) · Zeolites · doi:10.1016/0144-2449(94)00061-v · Cited by 65

Bluemoon simulations of benzene in silicalite-1 Prediction of free energies and diffusion coefficients

Forester, T. R., & Smith, W. (1997) · Journal of the Chemical Society, Faraday Transactions · doi:10.1039/a702063e · Cited by 63

Diffusion in Porous Solids: The Parallel Contribution of Gas and Surface Diffusion Processes in Pores Extending from the Mesoporous Region into the Microporous Region

Reyes, S. C., Sinfelt, J. H., & DeMartin, G. J. (2000) · The Journal of Physical Chemistry B · doi:10.1021/jp9931354 · Cited by 63

Preferred stability of aluminum-oxygen-silicon-oxygen-aluminum linkages in high-silica zeolite catalysts: theoretical predictions contrary to Dempsey's rule

Schroeder, K. P., & Sauer, J. (1993) · The Journal of Physical Chemistry · doi:10.1021/j100127a003 · Cited by 62

Molecular simulation of alkene adsorption in zeolites

Jakobtorweihen, S., Hansen, N., & Keil, F. J. (2005) · Molecular Physics · doi:10.1080/00268970512331316021 · Cited by 61

Activated diffusion of benzene in NaY zeolite: Rate constants from transition state theory with dynamical corrections

Jousse, F., & Auerbach, S. M. (1997) · The Journal of Chemical Physics · doi:10.1063/1.475267 · Cited by 60

Adsorption isotherm sensitivity to small changes in zeolite structure

Clark, L. A., & Snurr, R. Q. (1999) · Chemical Physics Letters · doi:10.1016/s0009-2614(99)00568-0 · Cited by 60

Löwenstein's rule in zeolite A: A computational study

Bell, R. G., Jackson, R. A., & Catlow, C. R. A. (1992) · Zeolites · doi:10.1016/0144-2449(92)90065-w · Cited by 60

Separation of linear, mono-methyl and di-methyl alkanes in the 5–7 carbon atom range by exploiting configurational entropy effects during sorption on silicalite-1

Calero, S., Smit, B., & Krishna, R. (2001) · Physical Chemistry Chemical Physics · doi:10.1039/b103118j · Cited by 59

In-Depth Study of the Influence of Host−Framework Flexibility on the Diffusion of Small Gas Molecules in One-Dimensional Zeolitic Pore Systems

Zimmermann, N. E. R., Jakobtorweihen, S., Beerdsen, E., Smit, B., & Keil, F. J. (2007) · The Journal of Physical Chemistry C · doi:10.1021/jp0746446 · Cited by 59

A configurational-bias approach for the simulation of inner sections of linear and cyclic molecules

Chen, Z., & Escobedo, F. A. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1328069 · Cited by 58

Development of a Transferable Guest−Host Force Field for Adsorption of Hydrocarbons in Zeolites. II. Prediction of Alkenes Adsorption and Alkane/Alkene Selectivity in Silicalite

Pascual, P., Ungerer, P., Tavitian, B., & Boutin, A. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp0358634 · Cited by 57

Diffusion of inert gases in silica sodalite: Importance of lattice flexibility

Kopelevich, D. I., & Chang, H.-C. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1414373 · Cited by 55

A Computational Method To Characterize Framework Aluminum in Aluminosilicates

García‐Pérez, E., Dubbeldam, D., Liu, B., Smit, B., & Calero, S. (2006) · Angewandte Chemie International Edition · doi:10.1002/anie.200603136 · Cited by 54

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

Dubbeldam, D., Beerdsen, E., Calero, S., & Smit, B. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp0542470 · Cited by 53

Pore mouth physisorption of alkanes on ZSM-22: estimation of physisorption enthalpies and entropies by additivity method

Narasimhan, C. S. L. (2003) · Journal of Catalysis · doi:10.1016/s0021-9517(03)00069-1 · Cited by 53

Molecular dynamics simulation of the diffusion of n-butane and i-butane in silicalite

Bouyermaouen, A., & Bellemans, A. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475596 · Cited by 53

Screening of zeolite adsorbents for separation of hexane isomers: A molecular simulation study

Krishna, R., & van Baten, J. M. (2006) · Separation and Purification Technology · doi:10.1016/j.seppur.2006.12.011 · Cited by 52

Science and Technology in Catalysis 2006

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Monte Carlo study of the nucleation process during zeolite synthesis

Wu, M. G., & Deem, M. W. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1430742 · Cited by 49

Molecular dynamics simulations of n-butane and n-hexane diffusion in silicalite

Hernandez, E. R., & Catlow, C. R. A. (1995) · Proceedings of the Royal Society of London Series A Mathematical and Physical Sciences · doi:10.1098/rspa.1995.0010 · Cited by 48

Structural Investigation of Silicalite-I Loaded with n-Hexane by X-ray Diffraction, 29Si MAS NMR, and Molecular Modeling

Morell, H., Angermund, K. P., Lewis, A. R., Brouwer, D. H., Fyfe, C. A., & Gies, H. (2002) · Chemistry of Materials · doi:10.1021/cm011267f · Cited by 47

Statics and Dynamics of Ethane Molecules in AlPO4-5: A Molecular Dynamics Simulation Study

Demontis, P., González, J. G., Suffritti, G. B., & Tilocca, A. (2001) · Journal of the American Chemical Society · doi:10.1021/ja003940s · Cited by 46

First principles molecular dynamics calculation of the structure and acidity of a bulk zeolite

Campana, L., Selloni, A., Weber, J., Pasquarello, A., Pápai, I., & Goursot, A. (1994) · Chemical Physics Letters · doi:10.1016/0009-2614(94)00731-4 · Cited by 45

Adsorption of the Butene Isomers in Faujasite: A Combined ab-Initio Theoretical and Experimental Study

Tielens, F., Denayer, J. F. M., Daems, I., Baron, G. V., Mortier, W. J., & Geerlings, P. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp0223760 · Cited by 45

Nonlinear Phenomena in Zeolite Diffusion and Reaction

Wei, J. (1994) · Industrial & Engineering Chemistry Research · doi:10.1021/ie00034a031 · Cited by 43

Molecular Simulation of Propane−Propylene Binary Adsorption Equilibrium in Zeolite 4A

Granato, M. A., Vlugt, T. J. H., & Rodrigues, A. E. (2006) · Industrial & Engineering Chemistry Research · doi:10.1021/ie0605940 · Cited by 43

Factors Influencing the Selectivity of Hydrocracking in Zeolites

Weitkamp, J., & Ernst, S. (1990) · NATO ASI series. Series B : Physics · doi:10.1007/978-1-4684-5787-2_20 · Cited by 41

Adsorption of Liquid Mixtures on Silicalite-1 Zeolite: A Density-Bottle Method

Yu, M., Falconer, J. L., & Noble, R. D. (2005) · Langmuir · doi:10.1021/la050856n · Cited by 40

Sorption Thermodynamics of CO2, CH4, and Their Mixtures in the ITQ-1 Zeolite as Revealed by Molecular Simulations

Leyssale, J., Papadopoulos, G. K., & Theodorou, D. N. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp064918+ · Cited by 39

An All-Silica Molecular Sieve That Is Isostructural with AlPO4-5

Nordstrand, R. A. V., Santilli, D. S., & Zones, S. I. (1988) · ACS symposium series · doi:10.1021/bk-1988-0368.ch015 · Cited by 39

Simulating the adsorption of linear, branched and cyclic alkanes in silicalite-1 and AlPO4-5

Fox, J. P., Rooy, V. J. B., & Bates, S. P. (2004) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2003.12.022 · Cited by 38

Understanding Aluminum Location and Non-framework Ions Effects on Alkane Adsorption in Aluminosilicates: A Molecular Simulation Study

Liu, B., García‐Pérez, E., Dubbeldam, D., Smit, B., & Calero, S. (2007) · The Journal of Physical Chemistry C · doi:10.1021/jp0683521 · Cited by 38

A hierarchical approach to the molecular modeling of diffusion and adsorption at nonzero loading in microporous materials

Tunca, C., & Ford, D. M. (2003) · Chemical Engineering Science · doi:10.1016/s0009-2509(03)00201-x · Cited by 38

A Simulation Study of Alkanes in Linde Type A Zeolites

García-Sánchez, A., García‐Pérez, E., Dubbeldam, D., Krishna, R., & Calero, S. (2007) · Adsorption Science & Technology · doi:10.1260/026361707783908274 · Cited by 36

Molecular simulation of adsorption equilibria of xylene isomer mixtures in faujasite zeolites. A study of the cation exchange effect on adsorption selectivity

Lachet, V., Buttefey, S., Boutin, A., & Fuchs, A. H. (2001) · Physical Chemistry Chemical Physics · doi:10.1039/b007281h · Cited by 36

Computer simulation study of methane in silicalite

Smirnov, K. S. (1994) · Chemical Physics Letters · doi:10.1016/0009-2614(94)01030-7 · Cited by 35

Secondary shape selectivity in zeolite catalysis

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Transport diffusion of argon in AlPO4-5 from equilibrium molecular dynamics simulations

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Zeolite microporous solids: Synthesis, structure and reactivity

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Transport of n‐paraffins in zeolite T

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High-Accuracy Estimation of ‘Slow' Molecular Diffusion Rates in Zeolite Nanopores, Based on Free Energy Calculations at an Ultrahigh Temperature

Nagumo, R., Takaba, H., & Nakao, S. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp073250b · Cited by 29

Window effects in zeolite diffusion and brownian motion over potential barriers

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Molecular Dynamics of C7 Hydrocarbon Diffusion in ITQ-2. The Benefit of Zeolite Structures Containing Accessible Pockets

Sastre, G., Catlow, C. R. A., Chica, A., & Corma, A. (1999) · The Journal of Physical Chemistry B · doi:10.1021/jp9913970 · Cited by 28

Self-diffusion in single-file pores of finite length

MacElroy, J. M. D., & Suh, S. H. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473914 · Cited by 26

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

Calero, S., Lobato, M. D., García‐Pérez, E., Mejias, J. A., Lago, S., Vlugt, T. J. H., Maesen, T. L. M., Smit, B., & Dubbeldam, D. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp060174o · Cited by 26

Trapping and diffusion of rare gases in phillipsite, zeolite K—M and other silicates

Barrer, R. M., & Vaughan, D. E. W. (1971) · Transactions of the Faraday Society · doi:10.1039/tf9716702129 · Cited by 26

Comparison of thermal cracking of the isomeric hexanes with that catalyzed by potassium ion exchanged Y zeolite

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A Molecular Dynamic Investigation of the Diffusion of Methane‐Ethane and Methane‐Propane Mixtures in Zeolites

Krishna, R., & van Baten, J. M. (2006) · Chemical Engineering & Technology · doi:10.1002/ceat.200600183 · Cited by 19

Evaluation of a New Force Field for Describing the Adsorption Behavior of Alkanes in Various Pure Silica Zeolites

Liu, B., Smit, B., & Calero, S. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp064413j · Cited by 19

Some classical problems of catalytic science: resolution and implications

Weisz, P. B. (2000) · Microporous and Mesoporous Materials · doi:10.1016/s1387-1811(99)00203-6 · Cited by 18

Diffusion of alkane mixtures in MFI zeolite

Krishna, R., & van Baten, J. M. (2007) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2006.11.032 · Cited by 18

ADVANCES IN CATALYSIS AND RELATED SUBJECTS

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Self-diffusion ofn-alkanes in MFI type Zeolite using Molecular Dynamics Simulations with an Anisotropic United Atom (AUA) Forcefield

Leroy, F., & Rousseau, B. (2004) · Molecular Simulation · doi:10.1080/08927020410001717272 · Cited by 15

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

Liu, B., & Smit, B. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b517774j · Cited by 15

Confinement Effects in Sorption and Catalysis by Zeolites

Derouane, É. G. (1990) · NATO ASI series. Series B : Physics · doi:10.1007/978-1-4684-5787-2_14 · Cited by 14

Exploiting Single-File Motion in One-Dimensional Nanoporous Materials for Hydrocarbon Separation

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Quantum Chemical Study of Low-pressure Adsorption in Zeolitic Materials

Luca, G. D., Arbouznikov, A., Goursot, A., & Pullumbi, P. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp0033115 · Cited by 14

Comparative study of pure component adsorption of linear alkanes in zeolites MFI, BEA and MOR

Liu, H., Zhang, Z., Chen, B., & Zhao, Y. (2007) · Journal of Porous Materials · doi:10.1007/s10934-007-9111-9 · Cited by 11

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

Ruthven, D. M. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp040003o · Cited by 10

Catalytic conversion of hydrocarbons over zeolites from first principles

Benco, Ľ., Demuth, T., & Hutschka, F. (2003) · Computational Materials Science · doi:10.1016/s0927-0256(02)00430-5 · Cited by 10

Molecular Simulation Studies on Adsorption of Propane/Propylene in NaA Zeolite by Using a Monte Carlo Technique

Zhang, Y., Furukawa, S., & Nitta, T. (2003) · JOURNAL OF CHEMICAL ENGINEERING OF JAPAN · doi:10.1252/jcej.36.1085 · Cited by 7

Concentration dependence of ethene diffusion in H[Al]ZSM-5 studied by molecular dynamics

Jianfen, F., Qiuxia, W., Xue-dong, G., & Heming, X. (2003) · Journal of Molecular Structure THEOCHEM · doi:10.1016/s0166-1280(03)00558-x · Cited by 5

Monte Carlo Simulation Studies on Adsorption of Propane/Propylene in NaX Zeolite

Zhang, Y., Furukawa, S., & Nitta, T. (2004) · JOURNAL OF CHEMICAL ENGINEERING OF JAPAN · doi:10.1252/jcej.37.563 · Cited by 2

An alternative approach for ab initio fitted potentials: The n-pentane/silicalite-1 system

Loisruangsin, A., Fritzsche, S., & Hannongbua, S. V. (2007) · Chemical Physics · doi:10.1016/j.chemphys.2007.10.036 · Cited by 1

Carbon Dioxide Capture: Prospects for New Materials

D'Alessandro, D. M., Smit, B., & Long, J. R. (2010) · Angewandte Chemie International Edition · doi:10.1002/anie.201000431 · Cited by 4,046

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

Willems, T. F., Rycroft, C. H., Kazi, M., Meza, J. C., & Haranczyk, M. (2012) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2011.08.020 · Cited by 1,925

Catalysis by Metal Organic Frameworks: Perspective and Suggestions for Future Research

Yang, D., & Gates, B. C. (2019) · ACS Catalysis · doi:10.1021/acscatal.8b04515 · Cited by 932

Design of solid catalysts for the conversion of biomass

Rinaldi, R., & Schüth, F. (2009) · Energy & Environmental Science · doi:10.1039/b902668a · Cited by 720

New Stories of Zeolite Structures: Their Descriptions, Determinations, Predictions, and Evaluations

Li, Y., & Yu, J. (2014) · Chemical Reviews · doi:10.1021/cr500010r · Cited by 603