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Molecular Simulations of Zeolites: Adsorption, Diffusion, and Shape Selectivity
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Citations
Cites
Canonical dynamics: Equilibrium phase-space distributions
Hoover, W. G. (1985) · Physical Review A · doi:10.1103/physreva.31.1695 · Cited by 23,465
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
A unified formulation of the constant temperature molecular dynamics methods
Nosé, S. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447334 · Cited by 19,152
Computer Simulation of Liquids
P, S., & J, K. (1988) · Journal of Molecular Liquids · doi:10.1016/0167-7322(88)80022-9 · Cited by 15,812
Adsorption Surface Area and Porosity
Gregg, S. J., Sing, K. S. W., & Salzberg, H. W. (1967) · Journal of The Electrochemical Society · doi:10.1149/1.2426447 · Cited by 9,507
Adsorption surface area and porosity
Steele, W. A. (1983) · Journal of Colloid and Interface Science · doi:10.1016/0021-9797(83)90305-3 · Cited by 7,928
From Microporous to Mesoporous Molecular Sieve Materials and Their Use in Catalysis
Corma, A. (1997) · Chemical Reviews · doi:10.1021/cr960406n · Cited by 5,791
Molecular dynamics simulations at constant pressure and/or temperature
Andersen, H. C. (1980) · The Journal of Chemical Physics · doi:10.1063/1.439486 · Cited by 5,758
Understanding Molecular Simulation: From Algorithms to Applications
Frenkel, D., Smit, B., & Ratner, M. A. (1997) · Physics Today · doi:10.1063/1.881812 · Cited by 5,059
Self-citationThe Art of Molecular Dynamics Simulation
Rapaport, D. C. (2004) · Cambridge University Press eBooks · doi:10.1017/cbo9780511816581 · Cited by 4,037
Thermodynamics of mixed‐gas adsorption
Myers, A. L., & Prausnitz, J. M. (1965) · AIChE Journal · doi:10.1002/aic.690110125 · Cited by 3,775
Principles of Adsorption and Adsorption Processes
Ruthven, D. M. (1984) · Medical Entomology and Zoology · Cited by 3,662
Inorganic Solid Acids and Their Use in Acid-Catalyzed Hydrocarbon Reactions
Corma, A. (1995) · Chemical Reviews · doi:10.1021/cr00035a006 · Cited by 3,184
Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes
Martin, M. G., & Siepmann, J. I. (1998) · The Journal of Physical Chemistry B · doi:10.1021/jp972543+ · Cited by 2,953
Atlas of Zeolite Framework Types
(2007) · Elsevier eBooks · doi:10.1016/b978-0-444-53064-6.x5186-x · Cited by 2,493
Principles of adsorption and adsorption processes
Kast, W. (1985) · Chemical Engineering and Processing: Process Intensification · doi:10.1016/0255-2701(85)80013-1 · Cited by 2,430
Panagiotopoulos, A. Z. (1987) · Molecular Physics · doi:10.1080/00268978700101491 · Cited by 1,990
The distribution of aluminum in the tetrahedra of silicates and aluminates
Loewenstein, W. B. (1954) · American Mineralogist · Cited by 1,794
Inertia and driving force of chemical reactions
Evans, M. G., & Polanyi, M. (1938) · Transactions of the Faraday Society · doi:10.1039/tf9383400011 · Cited by 1,679
The chemical thermodynamics of organic compounds
Cox, J. D. (1970) · The Journal of Chemical Thermodynamics · doi:10.1016/0021-9614(70)90075-3 · Cited by 1,676
PANAGIOTOPOULOS, A. Z. (2002) · Molecular Physics · doi:10.1080/00268970110097866 · Cited by 1,641
Zeolite chemistry and catalysis
(1991) · Applied Catalysis · doi:10.1016/0166-9834(91)85130-n · Cited by 1,603
The chemical thermodynamics of organic compounds
Stull, D. R., WESTRUM, E. F. J., & Sinke, G. C. (1969) · Medical Entomology and Zoology · Cited by 1,575
The Maxwell-Stefan approach to mass transfer
Krishna, R., & Wesselingh, J. A. (1997) · Chemical Engineering Science · doi:10.1016/s0009-2509(96)00458-7 · Cited by 1,572
Statistical mechanics of isomerization dynamics in liquids and the transition state approximation
Chandler, D. (1978) · The Journal of Chemical Physics · doi:10.1063/1.436049 · Cited by 1,415
Universality in Heterogeneous Catalysis
Nørskov, J. K., Bligaard, T., Logadottir, A., Bahn, S., Hansen, L. B., Bollinger, M., Bengaard, H., Hammer, B., Sljivancanin, Z., Mavrikakis, M., et al. (2002) · Journal of Catalysis · doi:10.1006/jcat.2002.3615 · Cited by 1,400
Zeolites and Clay Minerals As Sorbents and Molecular Sieves
Barrer, R. M. (1978) · Medical Entomology and Zoology · Cited by 1,396
Diffusion in Zeolites and Other Microporous Solids.
Mann, R. (1993) · Chemical Engineering Science · doi:10.1016/0009-2509(93)81052-w · Cited by 1,365
Introduction to Zeolite Science and Practice
(1991) · Studies in Surface Science and Catalysis · doi:10.1016/s0167-2991(08)x6067-7 · Cited by 1,361
Neimark, A. V., Sing, K. S. W., & Thommes, M. (2008) · Handbook of Heterogeneous Catalysis · doi:10.1002/9783527610044.hetcat0037 · Cited by 1,301
The Art of Molecular Dynamics Simulation
Rapaport, D. C., Blumberg, R. L., McKay, S. R., & Christian, W. (1996) · Computers in Physics · doi:10.1063/1.4822471 · Cited by 1,247
Diffusion in Zeolites and Other Microporous Solids
Kärger, J., & Ruthven, D. M. (1992) · Medical Entomology and Zoology · Cited by 1,195
Crystal structure and structure-related properties of ZSM-5
Olson, D. H., Kokotailo, G. T., Lawton, S. L., & Meier, W. M. (1981) · The Journal of Physical Chemistry · doi:10.1021/j150615a020 · Cited by 1,167
Theoretical foundations of dynamical Monte Carlo simulations
Fichthorn, K. A., & Weinberg, W. H. (1991) · The Journal of Chemical Physics · doi:10.1063/1.461138 · Cited by 1,155
Configurational bias Monte Carlo: a new sampling scheme for flexible chains
Siepmann, J. I., & Frenkel, D. (1992) · Molecular Physics · doi:10.1080/00268979200100061 · Cited by 1,117
Industrial application of solid acid–base catalysts
Tanabe, K. (1999) · Applied Catalysis A: General · doi:10.1016/s0926-860x(98)00397-4 · Cited by 1,094
Monte Carlo Calculation of the Average Extension of Molecular Chains
Rosenbluth, M. N., & Rosenbluth, A. W. (1955) · The Journal of Chemical Physics · doi:10.1063/1.1741967 · Cited by 1,077
Transition path sampling and the calculation of rate constants
Dellago, C., Bolhuis, P. G., Csajka, F. S., & Chandler, D. (1998) · The Journal of Chemical Physics · doi:10.1063/1.475562 · Cited by 1,064
Sherwood, P., de Vries, A. H., Guest, M. F., Schreckenbach, G., Catlow, C. R. A., French, S. A., Sokol, A. A., Bromley, S. T., Thiel, W., Turner, A. J., et al. (2003) · Journal of Molecular Structure: THEOCHEM · doi:10.1016/s0166-1280(03)00285-9 · Cited by 1,056
Handbook of zeolite science and technology
(2004) · Focus on Catalysts · doi:10.1016/s1351-4180(04)00164-3 · Cited by 1,019
Bronsted, J. N. (1928) · Chemical Reviews · doi:10.1021/cr60019a001 · Cited by 947
Handbook of Zeolite Science and Technology
Auerbach, S. M., Carrado, K. A., & Dutta, P. K. (2003) · CRC Press eBooks · doi:10.1201/9780203911167 · Cited by 944
Martin, M. G., & Siepmann, J. I. (1999) · The Journal of Physical Chemistry B · doi:10.1021/jp984742e · Cited by 906
Atlas of Zeolite Framework Types
(2001) · Elsevier eBooks · doi:10.1016/b978-0-444-50701-3.x5000-9 · Cited by 844
Chen, B., Potoff, J. J., & Siepmann, J. I. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp003882x · Cited by 835
Shape-selective catalysis in zeolites
Csicsery, S. M. (1984) · Zeolites · doi:10.1016/0144-2449(84)90024-1 · Cited by 689
Wick, C. D., Martin, M. G., & Siepmann, J. I. (2000) · The Journal of Physical Chemistry B · doi:10.1021/jp001044x · Cited by 607
Towards a molecular understanding of shape selectivity
Smit, B., & Maesen, T. L. M. (2008) · Nature · doi:10.1038/nature06552 · Cited by 590
Self-citationPotential-distribution theory and the statistical mechanics of fluids
Widom, B. (1982) · The Journal of Physical Chemistry · doi:10.1021/j100395a005 · Cited by 531
The active site of acidic aluminosilicate catalysts
Haag, W. O., Lago, R. M., & Weisz, P. B. (1984) · Nature · doi:10.1038/309589a0 · Cited by 508
Introduction to Zeolite Science and Practice
(2001) · Studies in Surface Science and Catalysis · doi:10.1016/s0167-2991(01)x8238-4 · Cited by 505
Computer simulations of vapor–liquid phase equilibria of n-alkanes
Smit, B., Karaborni, S., & Siepmann, J. I. (1995) · The Journal of Chemical Physics · doi:10.1063/1.469563 · Cited by 497
Self-citationVlugt, T. J. H., Krishna, R., & Smit, B. (1999) · The Journal of Physical Chemistry B · doi:10.1021/jp982736c · Cited by 484
Self-citationSimulating the critical behaviour of complex fluids
Siepmann, J. I., Karaborni, S., & Smit, B. (1993) · Nature · doi:10.1038/365330a0 · Cited by 469
Self-citationOn the simulation of vapor–liquid equilibria for alkanes
Nath, S. K., Escobedo, F. A., & de Pablo, J. J. (1998) · The Journal of Chemical Physics · doi:10.1063/1.476429 · Cited by 466
Novel scheme to study structural and thermal properties of continuously deformable molecules
Frenkel, D., Mooij, G. C. A. M., & Smit, B. (1992) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/4/12/006 · Cited by 462
Self-citationPolyfunctional Heterogeneous Catalysis
Weisz, P. B. (1962) · Advances in Catalysis · doi:10.1016/s0360-0564(08)60287-4 · Cited by 459
The synthesis of discrete colloidal particles of TPA-silicalite-1
Persson, A. E., Schoeman, B. J., Sterte, J., & Otterstedt, J.-E. (1994) · Zeolites · doi:10.1016/0144-2449(94)90191-0 · Cited by 443
Surface curvature effects in physisorption and catalysis by microporous solids and molecular sieves
DEROUANE, E. (1988) · Journal of Catalysis · doi:10.1016/0021-9517(88)90297-7 · Cited by 417
Transport and reactivity of hydrocarbon molecules in a shape-selective zeolite
Haag, W. O., Lago, R. M., & Weisz, P. B. (1981) · Faraday Discussions of the Chemical Society · doi:10.1039/dc9817200317 · Cited by 407
Snurr, R. Q., Bell, A. T., & Theodorou, D. N. (1993) · The Journal of Physical Chemistry · doi:10.1021/j100153a051 · Cited by 391
Adsorption in Porous Materials at High Pressure: Theory and Experiment
Myers, A. L., & Monson, P. A. (2002) · Langmuir · doi:10.1021/la026399h · Cited by 390
INTRACRYSTALLINE AND MOLECULAR-SHAPE-SELECTIVE CATALYSIS BY ZEOLITE SALTS
Weisz, P. B., & Frilette, V. J. (1960) · The Journal of Physical Chemistry · doi:10.1021/j100832a513 · Cited by 387
Catalytic and Thermal Cracking of Pure Hydrocarbons: Mechanisms of Reaction
Greensfelder, B. S., Voge, H. H., & Good, G. M. (1949) · Industrial & Engineering Chemistry · doi:10.1021/ie50479a043 · Cited by 368
Heffelfinger, G. S., & Swol, F. V. (1994) · The Journal of Chemical Physics · doi:10.1063/1.466849 · Cited by 364
(1999) · Springer eBooks · doi:10.1007/978-3-662-03764-5 · Cited by 353
Hydroisomerization and Hydrocracking of Alkanes
Alvarez, F., Ribeiro, F. R., Pérot, G., Thomazeau, C., & Guisnet, M. R. (1996) · Journal of Catalysis · doi:10.1006/jcat.1996.0275 · Cited by 334
Degnan, T. F. (2003) · Journal of Catalysis · doi:10.1016/s0021-9517(02)00105-7 · Cited by 334
United Atom Force Field for Alkanes in Nanoporous Materials
Dubbeldam, D., Calero, S., Vlugt, T. J. H., Krishna, R., Maesen, T. L. M., & Smit, B. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp0376727 · Cited by 334
Self-citationTransport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations
Maginn, E. J., Bell, A. T., & Theodorou, D. N. (1993) · The Journal of Physical Chemistry · doi:10.1021/j100118a038 · Cited by 325
Panagiotopoulos, A. Z. (1987) · Molecular Physics · doi:10.1080/00268978700102501 · Cited by 323
Molecular Heterogeneous Catalysis: A Conceptual and Computational Approach
van Santen, R. A., & Neurock, M. (2006) · Wiley eBooks · doi:10.1002/9783527610846 · Cited by 323
On the calculation of reaction rate constants in the transition path ensemble
Dellago, C., Bolhuis, P. G., & Chandler, D. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478569 · Cited by 322
Hill, T. L. (1952) · Advances in Catalysis · doi:10.1016/s0360-0564(08)60615-x · Cited by 318
Molecular shape selective catalysis
Weisz, P. B. (1980) · Pure and Applied Chemistry · doi:10.1351/pac198052092091 · Cited by 315
Modeling of Diffusion in Zeolites
Keil, F. J., Krishna, R., & Coppens, M.-O. (2000) · Reviews in Chemical Engineering · doi:10.1515/revce.2000.16.2.71 · Cited by 311
Catalysis and zeolites : fundamentals and applications
Weitkamp, J., & Puppe, L. (1999) · Springer eBooks · Cited by 310
Monomolecular Conversion of Light Alkanes over H-ZSM-5
Narbeshuber, T. F., Vinek, H., & Lercher, J. A. (1995) · Journal of Catalysis · doi:10.1006/jcat.1995.1304 · Cited by 308
Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes
Chen, B., & Siepmann, J. I. (1999) · The Journal of Physical Chemistry B · doi:10.1021/jp990822m · Cited by 304
Sampling ensembles of deterministic transition pathways
Bolhuis, P. G., Dellago, C., & Chandler, D. (1998) · Faraday Discussions · doi:10.1039/a801266k · Cited by 304
Jobic, H., & Theodorou, D. N. (2007) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2006.12.034 · Cited by 295
Corma, A., Martínez‐Soria, V., & Schnoeveld, E. (2000) · Journal of Catalysis · doi:10.1006/jcat.2000.2849 · Cited by 292
Bezus, A. G., Kiselev, A. V., Lopatkin, A. A., & Du, P. Q. (1978) · Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics · doi:10.1039/f29787400367 · Cited by 288
Molecular simulation of methane and butane in silicalite
Goodbody, S. J., Watanabe, K., MacGowan, D., Walton, J. P. R. B., & Quirke, N. (1991) · Journal of the Chemical Society, Faraday Transactions · doi:10.1039/ft9918701951 · Cited by 283
Calero, S., Dubbeldam, D., Krishna, R., Smit, B., Vlugt, T. J. H., Denayer, J. F. M., Martens, J. A., & Maesen, T. L. M. (2004) · Journal of the American Chemical Society · doi:10.1021/ja0476056 · Cited by 277
Self-citationConfined Space Synthesis. A Novel Route to Nanosized Zeolites
Schmidt, I., Madsen, C., & Jacobsen, C. J. H. (2000) · Inorganic Chemistry · doi:10.1021/ic991280q · Cited by 273
Resolving crystallographically distinct tetrahedral sites in silicalite and ZSM-5 by solid-state NMR
Fyfe, C. A., Gobbi, G. C., Klinowski, J., Thomas, J. M., & Ramdas, S. (1982) · Nature · doi:10.1038/296530a0 · Cited by 261
Structure and Dynamics of Zeolites Investigated by Molecular Dynamics
Demontis, P., & Suffritti, G. B. (1997) · Chemical Reviews · doi:10.1021/cr950253o · Cited by 256
Catalysis by shape selective zeolites-science and technology
CSICSERY, S. M. (1986) · Pure and Applied Chemistry · doi:10.1351/pac198658060841 · Cited by 253
Derouane, É. G. (1998) · Journal of Molecular Catalysis A Chemical · doi:10.1016/s1381-1169(98)00021-1 · Cited by 250
Commensurate ‘freezing’ of alkanes in the channels of a zeolite
Smit, B., & Maesen, T. L. M. (1995) · Nature · doi:10.1038/374042a0 · Cited by 246
Self-citationMolecular dynamics studies of butane and hexane in silicalite
June, R. L., Bell, A. T., & Theodorou, D. N. (1992) · The Journal of Physical Chemistry · doi:10.1021/j100182a009 · Cited by 235
Improving the efficiency of the configurational-bias Monte Carlo algorithm
VLUGT, T. J. H., MARTIN, M. G., SMIT, B., SIEPMANN, J. I., & KRISHNA, R. (1998) · Molecular Physics · doi:10.1080/00268979809482365 · Cited by 234
Self-citationZeolites: Science and Technology
(1984) · Springer eBooks · doi:10.1007/978-94-009-6128-9 · Cited by 230
Skoulidas, A. I., & Sholl, D. S. (2002) · The Journal of Physical Chemistry B · doi:10.1021/jp014279x · Cited by 229
Adsorption of Guest Molecules in Zeolitic Materials: Computational Aspects
Fuchs, A. H., & Cheetham, A. K. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp010702q · Cited by 229
Prediction of low occupancy sorption of alkanes in silicalite
June, R. L., Bell, A. T., & Theodorou, D. N. (1990) · The Journal of Physical Chemistry · doi:10.1021/j100367a056 · Cited by 228
Computer Simulations of the Energetics and Siting of n-Alkanes in Zeolites
Smit, B., & Siepmann, J. I. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100085a027 · Cited by 224
Self-citationMolecular Dynamics and Transition State Theory: The Simulation of Infrequent Events
BENNETT, C. H. (1977) · ACS Symposium Series · doi:10.1021/bk-1977-0046.ch004 · Cited by 223
Sholl, D. S. (2006) · Accounts of Chemical Research · doi:10.1021/ar0402199 · Cited by 220
Adsorption Equilibria of C1to C4Alkanes, CO2, and SF6on Silicalite
Sun, M. S., Shah, D. B., Xu, H. H., & Talu, O. (1998) · The Journal of Physical Chemistry B · doi:10.1021/jp9730196 · Cited by 220
Selective Isomerization of Hydrocarbon Chains on External Surfaces of Zeolite Crystals
Martens, J. A., Souverijns, W., Verrelst, W., Parton, R., Froment, G. F., & Jacobs, P. A. (1995) · Angewandte Chemie International Edition in English · doi:10.1002/anie.199525281 · Cited by 213
Dempsey, E., Kuehl, G. H., & Olson, D. H. (1969) · The Journal of Physical Chemistry · doi:10.1021/j100722a020 · Cited by 212
Acid Function in Zeolites: Recent Progress
Rabo, J. A., & Gajda, G. J. (1989) · Catalysis Reviews · doi:10.1080/01614948909349936 · Cited by 210
Vlugt, T. J. H., & Schenk, M. (2002) · The Journal of Physical Chemistry B · doi:10.1021/jp0263931 · Cited by 207
Theoretical Aspects of Heterogeneous Catalysis
MOFFAT, J. B. (1990) · Springer eBooks · doi:10.1007/978-94-010-9882-3 · Cited by 207
Prediction of Permeation Properties of CO2 and N2 through Silicalite via Molecular Simulations
Makrodimitris, K., Papadopoulos, G. K., & Theodorou, D. N. (2001) · The Journal of Physical Chemistry B · doi:10.1021/jp002866x · Cited by 205
Entropy effects during sorption of alkanes in zeolites
Krishna, R., Smit, B., & Calero, S. (2002) · Chemical Society Reviews · doi:10.1039/b101267n · Cited by 205
Self-citationOn the Role of the Pore Size and Tortuosity for Sorption of Alkanes in Molecular Sieves
Eder, F., & Lercher, J. A. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp961816i · Cited by 205
Smit, B. (1995) · Molecular Physics · doi:10.1080/00268979500101011 · Cited by 204
Self-citationRecent developments in the molecular modeling of diffusion in nanoporous materials
Dubbeldam, D., & Snurr, R. Q. (2007) · Molecular Simulation · doi:10.1080/08927020601156418 · Cited by 203
Molecular Heterogeneous Catalysis
(2017) · Modern Heterogeneous Catalysis · doi:10.1002/9783527810253.part2 · Cited by 202
Using molecular simulations for screening of zeolites for separation of CO2/CH4 mixtures
Krishna, R., & van Baten, J. M. (2007) · Chemical Engineering Journal · doi:10.1016/j.cej.2007.02.011 · Cited by 200
Modelling issues in zeolite based separation processes
Krishna, R., & Baur, R. (2003) · Separation and Purification Technology · doi:10.1016/s1383-5866(03)00008-x · Cited by 195
Karger, J., & Ruthven, D. M. (1989) · Zeolites · doi:10.1016/0144-2449(89)90071-7 · Cited by 191
Theory and simulation of jump dynamics, diffusion and phase equilibrium in nanopores
Auerbach, S. M. (2000) · International Reviews in Physical Chemistry · doi:10.1080/01442350050020879 · Cited by 189
Arya, G., Chang, H.-C., & Maginn, E. J. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1407002 · Cited by 189
Catalysis by Zeolites – Science and Technology
(1994) · Studies in Surface Science and Catalysis · doi:10.1016/s0167-2991(08)63680-0 · Cited by 188
Diffusion of normal paraffins in zeolite T Occurrence of window effect
Gorring, R. L. (1973) · Journal of Catalysis · doi:10.1016/0021-9517(73)90265-0 · Cited by 186
Insights into diffusion of gases in zeolites gained from molecular dynamics simulations
Krishna, R., & van Baten, J. M. (2008) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2007.04.036 · Cited by 183
Vitale, G., Mellot‐Draznieks, C., Bull, L. M., & Cheetham, A. K. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp970393x · Cited by 182
Kinetic interpretation of catalytic activity patterns based on theoretical chemical descriptors
Toulhoat, H., & Raybaud, P. (2003) · Journal of Catalysis · doi:10.1016/s0021-9517(02)00118-5 · Cited by 182
Han, O. H., Kim, C.-S., & Hong, S. B. (2002) · Angewandte Chemie International Edition · doi:10.1002/1521-3773(20020201)41:3<469::aid-anie469>3.0.co;2-k · Cited by 181
Transition-state studies of xenon and sulfur hexafluoride diffusion in silicalite
June, R. L., Bell, A. T., & Theodorou, D. N. (1991) · The Journal of Physical Chemistry · doi:10.1021/j100175a083 · Cited by 177
Toward a Database of Hypothetical Zeolite Structures
Earl, D. J., & Deem, M. W. (2006) · Industrial & Engineering Chemistry Research · doi:10.1021/ie0510728 · Cited by 176
Separations of Cyclic, Branched, and Linear Hydrocarbon Mixtures through Silicalite Membranes
Funke, H. H., Argo, A. M., Falconer, J. L., & Noble, R. D. (1997) · Industrial & Engineering Chemistry Research · doi:10.1021/ie960472f · Cited by 175
Needs, status, techniques and problems with binary gas adsorption experiments
Talu, O. (1998) · Advances in Colloid and Interface Science · doi:10.1016/s0001-8686(98)00048-7 · Cited by 173
Evidence for single file diffusion of ethane in the molecular sieve AlPO4-5
Gupta, V (1995) · Chemical Physics Letters · doi:10.1016/0009-2614(95)01246-x · Cited by 172
New Force Field for Na Cations in Faujasite-Type Zeolites
Jaramillo, E., & Auerbach, S. M. (1999) · The Journal of Physical Chemistry B · doi:10.1021/jp991387z · Cited by 171
MACEDONIA, M. D., & MAGINN, E. J. (1999) · Molecular Physics · doi:10.1080/00268979909483082 · Cited by 171
Shape-selectivity changes in high-silica zeolites
Jacobs, P. A., Martens, J. A., Weitkamp, J., & Beyer, H. K. (1981) · Faraday Discussions of the Chemical Society · doi:10.1039/dc9817200353 · Cited by 170
Marcilly, C. R. (2000) · Topics in Catalysis · doi:10.1023/a:1009007021975 · Cited by 168
Synthesis of stable suspensions of discrete colloidal zeolite (Na, TPA)ZSM-5 crystals
Persson, A. E., Schoeman, B. J., Sterte, J., & Otterstedt, J. (1995) · Zeolites · doi:10.1016/0144-2449(95)00070-m · Cited by 167
Dubbeldam, D., Beerdsen, E., Vlugt, T. J. H., & Smit, B. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1924548 · Cited by 166
Self-citationMolecular dynamics studies of hydrocarbon diffusion in zeolites
Catlow, C. R. A., Freeman, C. M., Vessal, B., Tomlinson, S. M., & Leslie, M. (1991) · Journal of the Chemical Society, Faraday Transactions · doi:10.1039/ft9918701947 · Cited by 165
Simultaneous Measurement of Self- and Transport Diffusivities in Zeolites
Jobic, H., Kärger, J., & Bée, M. (1999) · Physical Review Letters · doi:10.1103/physrevlett.82.4260 · Cited by 163
Molecular Simulations and NMR Measurements of Binary Diffusion in Zeolites
Snurr, R. Q., & Kärger, J. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp970242u · Cited by 158
Siperstein, F. R., & Myers, A. L. (2001) · AIChE Journal · doi:10.1002/aic.690470520 · Cited by 155
Maginn, E. J., Bell, A. T., & Theodorou, D. N. (1995) · The Journal of Physical Chemistry · doi:10.1021/j100007a042 · Cited by 148
A Fundamental Kinetic Model for Hydrocracking of C8 to C12 Alkanes on Pt/US–Y Zeolites
Martens, G. G., Marin, G. B., Martens, J. A., Jacobs, P. A., & Baron, G. V. (2000) · Journal of Catalysis · doi:10.1006/jcat.2000.2993 · Cited by 146
The Chemistry of Catalytic Cracking
Corma, A., & Wojciechowski, B. W. (1985) · Catalysis Reviews · doi:10.1080/01614948509342358 · Cited by 144
Calleja, G., Pau, J., & Calles, J. A. (1998) · Journal of Chemical & Engineering Data · doi:10.1021/je9702100 · Cited by 142
Water Condensation in Hydrophobic Silicalite-1 Zeolite: A Molecular Simulation Study
Desbiens, N., Boutin, A., & Demachy, I. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp054168o · Cited by 141
Molecular transport and reaction in zeolites: Design and application of shape selective catalysts
Chen, N. Y., Degnan, T. F., & Smith, C. M. (1994) · Cited by 140
Simulating the Adsorption Isotherms of Methane, Ethane, and Propane in the Zeolite Silicalite
Smit, B. (1995) · The Journal of Physical Chemistry · doi:10.1021/j100015a050 · Cited by 139
Self-citationAdsorption of CH4−CF4 Mixtures in Silicalite: Simulation, Experiment, and Theory
Heuchel, M., Snurr, R. Q., & Buss, E. (1997) · Langmuir · doi:10.1021/la9708039 · Cited by 138
Rozanska, X., van Santen, R. A., Demuth, T., Hutschka, F., & Häfner, J. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp021646b · Cited by 138
Dynamics of Long n-Alkanes in Silicalite: A Hierarchical Simulation Approach
Maginn, E. J., Bell, A. T., & Theodorou, D. N. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953200j · Cited by 137
Simulating the Adsorption of Alkanes in Zeolites
Smit, B., & Siepmann, J. I. (1994) · Science · doi:10.1126/science.264.5162.1118 · Cited by 133
Self-citationStructure of the ripple phase in lecithin bilayers.
Sun, W., Tristram‐Nagle, S., Suter, R. M., & Nagle, J. F. (1996) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.93.14.7008 · Cited by 131
Molecular dynamics simulation of propane and methane in silicalite
Nicholas, J. B., Trouw, F. R., Mertz, J. E., Iton, L. E., & Hopfinger, A. J. (1993) · The Journal of Physical Chemistry · doi:10.1021/j100118a035 · Cited by 129
Behavior of Benzene in Na-X and Na-Y Zeolites: Comparative Study by 2H NMR and Molecular Mechanics
Auerbach, S. M., Bull, L. M., Henson, N. J., Metiu, H. I., & Cheetham, A. K. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953260p · Cited by 128
Molecular simulations in zeolitic process design
Smit, B., & Krishna, R. (2003) · Chemical Engineering Science · doi:10.1016/s0009-2509(02)00580-8 · Cited by 128
Self-citationRunnebaum, R. C., & Maginn, E. J. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp970774a · Cited by 126
Macedonia, M. D., Moore, D. D., Maginn, E. J., & Olken, M. M. (2000) · Langmuir · doi:10.1021/la9912500 · Cited by 126
SIEPMANN, B. J. I., Martin, M. G., Mundy, C., & KLEIN, M. (1997) · Molecular Physics · doi:10.1080/002689797172048 · Cited by 126
Ryckaert, J.-P., McDonald, I. R., & Klein, M. L. (1989) · Molecular Physics · doi:10.1080/00268978900101561 · Cited by 125
Understanding Diffusion in Nanoporous Materials
Beerdsen, E., Dubbeldam, D., & Smit, B. (2006) · Physical Review Letters · doi:10.1103/physrevlett.96.044501 · Cited by 124
Self-citationComputational Elucidation of the Transition State Shape Selectivity Phenomenon
Clark, L. A., Sierka, M., & Sauer, J. (2003) · Journal of the American Chemical Society · doi:10.1021/ja0381712 · Cited by 124
Adsorption Equilibria of C5−C10 Normal Alkanes in Silicalite Crystals
Sun, M. S., Talu, O., & Shah, D. B. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp961579j · Cited by 123
Adsorption of Branched and Cyclic Paraffins in Silicalite. 1. Equilibrium
Cavalcante, C. L., & Ruthven, D. M. (1995) · Industrial & Engineering Chemistry Research · doi:10.1021/ie00040a017 · Cited by 123
Understanding the Loading Dependence of Self-Diffusion in Carbon Nanotubes
Jakobtorweihen, S., Verbeek, M. G., Lowe, C., Keil, F. J., & Smit, B. (2005) · Physical Review Letters · doi:10.1103/physrevlett.95.044501 · Cited by 122
Self-citationPascual, P., Ungerer, P., Tavitian, B., Pernot, P., & Boutin, A. (2003) · Physical Chemistry Chemical Physics · doi:10.1039/b304209j · Cited by 121
Wick, C. D., & Siepmann, J. I. (2000) · Macromolecules · doi:10.1021/ma000172g · Cited by 121
Investigation of entropy effects during sorption of mixtures of alkanes in MFI zeolite
Krishna, R. (2002) · Chemical Engineering Journal · doi:10.1016/s1385-8947(01)00253-4 · Cited by 119
The Origin of the C7-Hydroconversion Selectivities on Y, β, ZSM-22, ZSM-23, and EU-1 Zeolites
Raybaud, P., Patrigeon, A., & Toulhoat, H. (2001) · Journal of Catalysis · doi:10.1006/jcat.2000.3064 · Cited by 119
Perspectives in Molecular Sieve Science
Flank, W. H., & Jr.2, T. E. W. (1988) · ACS symposium series · doi:10.1021/bk-1988-0368 · Cited by 118
Diffusion of linear and branched alkanes in ZSM-5. A quasi-elastic neutron scattering study
Jobic, H. (2000) · Journal of Molecular Catalysis A Chemical · doi:10.1016/s1381-1169(00)00057-1 · Cited by 115
Diffusivities of n‐alkanes in silicalite by steady‐state single‐crystal membrane technique
Talu, O., Sun, M. S., & Shah, D. B. (1998) · AIChE Journal · doi:10.1002/aic.690440316 · Cited by 113
Leroy, F., Rousseau, B., & Fuchs, A. H. (2004) · Physical Chemistry Chemical Physics · doi:10.1039/b310273d · Cited by 113
The energetics of sorption by molecular sieves: Surface curvature effects
Derouane, É. G. (1987) · Chemical Physics Letters · doi:10.1016/0009-2614(87)80922-3 · Cited by 112
Claude, M. C., Vanbutsele, G., & Martens, J. A. (2001) · Journal of Catalysis · doi:10.1006/jcat.2001.3325 · Cited by 111
Confined thin films of linear and branched alkanes
Dijkstra, M. (1997) · The Journal of Chemical Physics · doi:10.1063/1.474678 · Cited by 109
Lachet, V., Boutin, A., Tavitian, B., & Fuchs, A. H. (1997) · Faraday Discussions · doi:10.1039/a701490b · Cited by 108
Simulating the Effect of Nonframework Cations on the Adsorption of Alkanes in MFI-type Zeolites
Beerdsen, E., Dubbeldam, D., Smit, B., Vlugt, T. J. H., & Calero, S. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp035229q · Cited by 106
Self-citationSchenk, M., Vidal, S. L., Vlugt, T. J. H., Smit, B., & Krishna, R. (2001) · Langmuir · doi:10.1021/la001189v · Cited by 105
Self-citationSie, S. T. (1993) · Industrial & Engineering Chemistry Research · doi:10.1021/ie00015a002 · Cited by 104
Fluctuations in zeolite aperture dimensions simulated by crystal dynamics
Deem, M. W., Newsam, J. M., & Creighton, J. A. (1992) · Journal of the American Chemical Society · doi:10.1021/ja00044a036 · Cited by 102
Stable Mechanistically-Relevant Aromatic-Based Carbenium Ions in Zeolite Catalysts
Clark, L. A., Sierka, M., & Sauer, J. (2003) · Journal of the American Chemical Society · doi:10.1021/ja0283302 · Cited by 101
Water adsorption in hydrophobic nanopores: Monte Carlo simulations of water in silicalite
Ramachandran, C. E., Chempath, S., Broadbelt, L. J., & Snurr, R. Q. (2005) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2005.10.021 · Cited by 98
Jost, S., Bär, N., Fritzsche, S., Haberlandt, R., & Kärger, J. (1998) · The Journal of Physical Chemistry B · doi:10.1021/jp9810522 · Cited by 97
Diffusion of Benzene and Propylene in MCM-22 Zeolite. A Molecular Dynamics Study
Sastre, G., Catlow, C. R. A., & Corma, A. (1999) · The Journal of Physical Chemistry B · doi:10.1021/jp984776m · Cited by 96
Stabilities of C3–C5 alkoxide species inside H-FER zeolite: a hybrid QM/MM study
Nieminen, V., Sierka, M., Murzin, D. Y., & Sauer, J. (2005) · Journal of Catalysis · doi:10.1016/j.jcat.2005.01.035 · Cited by 96
Shape Selectivity in Hydrocarbon Conversion
Schenk, M., Smit, B., Vlugt, T. J. H., & Maesen, T. L. M. (2001) · Angewandte Chemie International Edition · Cited by 96
Self-citationOnsager coefficients for binary mixture diffusion in nanopores
Krishna, R., & van Baten, J. M. (2008) · Chemical Engineering Science · doi:10.1016/j.ces.2008.03.017 · Cited by 95
Schuring, D., Jansen, A. P. J., & van Santen, R. A. (2000) · The Journal of Physical Chemistry B · doi:10.1021/jp9927698 · Cited by 94
On the Preferential Location of Al and Proton Siting in Zeolites: A Computational and Infrared Study
Sastre, G., Fornes, V., & Corma, A. (2002) · The Journal of Physical Chemistry B · doi:10.1021/jp013189p · Cited by 93
Structure and Dynamics of Methanol in a Zeolite
Nusterer, E., Blöchl, P. E., & Schwarz, K. (1996) · Angewandte Chemie International Edition in English · doi:10.1002/anie.199601751 · Cited by 89
Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects
Dubbeldam, D., & Smit, B. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp035200m · Cited by 89
Self-citationLoading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials
Beerdsen, E., Dubbeldam, D., & Smit, B. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp0641278 · Cited by 88
Self-citationA Comparison of zeolites MCM-22, beta, and usy for liquid phase alkylation of benzene with ethylene
Cheng, J., Degnan, T. F., Beck, J. S., Huang, Y. Y., Kalyanaraman, M., Kowalski, J. A., Loehr, C. A., & Mazzone, D. N. (1999) · Studies in surface science and catalysis · doi:10.1016/s0167-2991(99)80044-5 · Cited by 87
PFG NMR and QENS diffusion study of n-alkane homologues in MFI-type zeolites
Jobic, H., Schmidt, W. N., Krause, C. B., et al. (2005) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2005.10.020 · Cited by 85
Diffusion of CH4 and CO2 in MFI, CHA and DDR zeolites
Krishna, R., van Baten, J. M., García‐Pérez, E., & Calero, S. (2006) · Chemical Physics Letters · doi:10.1016/j.cplett.2006.08.015 · Cited by 85
Beerdsen, E., Smit, B., & Calero, S. (2002) · The Journal of Physical Chemistry B · doi:10.1021/jp026257w · Cited by 84
Self-citationCottier, V., Bellat, J., Simonot-Grange, M.-H., & Méthivier, A. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp9640033 · Cited by 84
Mixture diffusion in zeolites studied by MAS PFG NMR and molecular simulation
Fernandez, M., Kärger, J., Freude, D., Pampel, A., van Baten, J. M., & Krishna, R. (2007) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2007.05.042 · Cited by 84
Sastre, G., Chica, A., & Corma, A. (2000) · Journal of Catalysis · doi:10.1006/jcat.2000.3002 · Cited by 83
Li, S., Falconer, J. L., Noble, R. D., & Krishna, R. (2007) · The Journal of Physical Chemistry C · doi:10.1021/jp067404j · Cited by 83
García‐Pérez, E., Dubbeldam, D., Maesen, T. L. M., & Calero, S. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp064971y · Cited by 82
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Metadata
- Authors
- Smit, B., & Maesen, T. L. M.
- Venue
- Chemical Reviews
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-09-25
- Volume
- 108
- Issue
- 10
- Pages
- 4125-4184
- ISSN
- 0009-2665 (ISSN-L)
- 1520-6890
- OpenAlex
- W2138429893
- Cited by
- 829
- References
- 291
- FWCI
- 3.14
- Type
- journal article
- Language
- en
- Open access
- green
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