Alexander P. Hawkins, Andrea Zachariou, Ian P. Silverwood, Chin Yong, Paul Collier, Ilian Todorov, Russell F. Howe, Stewart F. Parker and David Lennon

The Journal of Chemical Physics, 2022, 157
DOI: 10.1063/5.0123434

Acetylene diffusion in Na-Y zeolite

S. Mitra, S. Sumitra, A. M. Umarji, R. Mukhopadhyay, S. Yashonath and S. L. Chaplot

Pramana - J Phys, 2004, 63, 449
DOI: 10.1007/BF02705014

A computer simulation study of fluids in model slit, tubular, and cubic micropores

S. Murad, P. Ravi and J. G. Powles

The Journal of Chemical Physics, 1993, 98, 9771
DOI: 10.1063/1.464356

Author's reply to comments by J. Caro et al.

Anthony G. Dixon, Yi Hua Ma and Anthony S. Chiang

Chemical Engineering Science, 1985, 40, 2171
DOI: 10.1016/0009-2509(85)87044-5

Leipzig, Berlin and Hannover: Three Stations of a Beneficial Cooperation

Jörg Kärger

Chemie Ingenieur Technik, 2022, 94, 15
DOI: 10.1002/cite.202100212

Computer simulation study of methane in silicalite

Konstantin S. Smirnov

Chemical Physics Letters, 1994, 229, 250
DOI: 10.1016/0009-2614(94)01030-7

Simulation studies of methane, carbon dioxide, hydrogen and deuterium in ITQ-1 and NaX zeolites

George K. Papadopoulos and Doros N. Theodorou

Molecular Simulation, 2009, 35, 79
DOI: 10.1080/08927020802468380

Diffusion and reaction in high-occupancy zeolite catalysis—II. Experimental results

John G. Tsikoyiannis and James Wei

Chemical Engineering Science, 1991, 46, 255
DOI: 10.1016/0009-2509(91)80133-J

Diffusion measurements through embedded zeolite crystals

Matthew S. Sun, Orhan Talu and D. B. Shah

AIChE Journal, 1996, 42, 3001
DOI: 10.1002/aic.690421102

Experimental Apparatus for Characterizing the Internal Diffusivity of Microporous Powders

Zhejian SONG and Dezheng WANG

Chinese Journal of Catalysis, 2008, 29, 1133
DOI: 10.1016/S1872-2067(09)60014-0

Nonequilibrium Diffusion in Zeolites due to Deterministic Hamiltonian Chaos

Dmitry I. Kopelevich and Hsueh-Chia Chang

Phys. Rev. Lett., 1999, 83, 1590
DOI: 10.1103/PhysRevLett.83.1590

On the diffusion of water in silicalite-1: MD simulations using ab initio fitted potential and PFG NMR measurements

C. Bussai, S. Vasenkov, H. Liu, W. Böhlmann, S. Fritzsche, S. Hannongbua, R. Haberlandt and J. Kärger

Applied Catalysis A: General, 2002, 232, 59
DOI: 10.1016/S0926-860X(02)00066-2

Adsorption of n-Alkanes on Silicalite Crystals. A Temperature-Programmed Desorption Study

Benoît Millot, Alain Methivier and Hervé Jobic

J. Phys. Chem. B, 1998, 102, 3210
DOI: 10.1021/jp980090i

Non-Equilibrium Dynamic Monte Carlo Simulations on Methane and Ethylene Permeations through MFI-type Silicalite Membranes.

Hiromitsu Takaba and Shin-ichi Nakao

J. Chem. Eng. Japan / JCEJ, 2003, 36, 1364
DOI: 10.1252/jcej.36.1364

Gas—solid diffusion and equilibrium parameters by tracer pulse chromatography

Jeffrey R. Hufton and Ronald P. Danner

Chemical Engineering Science, 1991, 46, 2079
DOI: 10.1016/0009-2509(91)80166-V

Frequency response diffusion of propane in silicalite-1

Lijuan Song and Lovat V.C. Rees

Microporous Materials, 1996, 6, 363
DOI: 10.1016/0927-6513(96)00035-1

Analysis of Diffusion Limitation in the Alkylation of Benzene over H-ZSM-5 by Combining Quantum Chemical Calculations, Molecular Simulations, and a Continuum Approach

N. Hansen, R. Krishna, J. M. van Baten, A. T. Bell and F. J. Keil

J. Phys. Chem. C, 2009, 113, 235
DOI: 10.1021/jp8073046

Micropore-enriched CuO-based silica catalyst directly prepared by anionic template-induced method and its boosting catalytic activity in olefins epoxidation

Fu Yang, BangBang Wang, Shijian Zhou, Saifu Long, Xianfeng Liu and Yan Kong

Microporous and Mesoporous Materials, 2017, 246, 215
DOI: 10.1016/j.micromeso.2017.03.034

Kinetics of selective catalytic reduction of NO with NH3 on Fe-ZSM-5 catalyst

H.Y. Huang, R.Q. Long and R.T. Yang

Applied Catalysis A: General, 2002, 235, 241
DOI: 10.1016/S0926-860X(02)00268-5

Diffusivities of n‐alkanes in silicalite by steady‐state single‐crystal membrane technique

Orhan Talu, Matthew S. Sun and D. B. Shah

AIChE Journal, 1998, 44, 681
DOI: 10.1002/aic.690440316

The Dehydrogenation Reaction of Light Alkanes Catalyzed by Zeolites

E.A. Furtado, I. Milas, J.O. Milam de Albuquerque Lins and M.A. Chaer Nascimento

phys. stat. sol. (a), 2001, 187, 275
DOI: 10.1002/1521-396X(200109)187:1<275::AID-PSSA275>3.0.CO;2-9

Comment on hydrocarbon diffusivity in zeolites

Jürgen Caro, Martin Bülow and Jörg Kärger

Chemical Engineering Science, 1985, 40, 2169
DOI: 10.1016/0009-2509(85)87043-3

High-temperature stainless steel supported zeolite (MFI) membranes: Preparation, module construction, and permeation experiments

Eduard R. Geus, Herman van Bekkum, Wridzer J.W. Bakker and Jacob A. Moulijn

Microporous Materials, 1993, 1, 131
DOI: 10.1016/0927-6513(93)80019-Q

All‐Nanoporous Hybrid Membranes: Redefining Upper Limits on Molecular Separation Properties

Fereshteh Rashidi, Johannes Leisen, Seok‐Jhin Kim, Ali A. Rownaghi, Christopher W. Jones and Sankar Nair

Angew Chem Int Ed, 2019, 58, 236
DOI: 10.1002/anie.201811629

Simulation of the effect of coke deposition on the diffusion of methane in zeolite ZSM-5

Yanping Li, Chenglong Zhang, Chengxiang Li, Zhicheng Liu and Wei Ge

Chemical Engineering Journal, 2017, 320, 458
DOI: 10.1016/j.cej.2017.03.055

Specific Molecular Motion of Adamantane Induced by Hydrophobic Nanoslits in ACF as Studied Using Solid-State 1H, 2H, and 13C NMR

Hiroaki Omichi, Takahiro Ueda, Yu Chen, Keisuke Miyakubo and Taro Eguchi

Molecular Crystals and Liquid Crystals, 2008, 490, 91
DOI: 10.1080/15421400802305772

Interplay of entropic and memory effects in diffusion of methane in silicalite zeolites

Floralba López, Rafael Pérez, Fernando Ruette and Ernesto Medina

Phys. Rev. E, 2005, 72
DOI: 10.1103/PhysRevE.72.061111

Dynamics of Adsorbed Hydrocarbon in Nanoporous Zeolite Framework

V. K. Sharma, S. Gautam, S. Mitra, Mala N. Rao, A. K. Tripathi, S. L. Chaplot and R. Mukhopadhyay

J. Phys. Chem. B, 2009, 113, 8066
DOI: 10.1021/jp9014405

Diffusion mechanism of hydrocarbons in zeolites—I. Theory

Jirong Xiao and James Wei

Chemical Engineering Science, 1992, 47, 1123
DOI: 10.1016/0009-2509(92)80236-6

TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites

Peng Bai, Michael Tsapatsis and J. Ilja Siepmann

J. Phys. Chem. C, 2013, 117, 24375
DOI: 10.1021/jp4074224

Difference of Diffusivities in Zeolites Measured by the Non-Steady-State and the Steady-State Methods

Wugeng Liang, Songying Chen and Shaoyi Peng

Ind. Eng. Chem. Res., 1997, 36, 1882
DOI: 10.1021/ie960493+

On the limits of the application of the n.m.r. pulsed-field gradient technique for self-diffusion measurements in zeolites

Chr. Förste, W. Heink, J. Kärger, H. Pfeifer, N.N. Feokistova and S.P. Zhdanov

Zeolites, 1989, 9, 299
DOI: 10.1016/0144-2449(89)90075-4

The importance of various degrees of freedom in the theoretical study of the diffusion of methane in silicalite-1

S Fritzsche, M Wolfsberg and R Haberlandt

Chemical Physics, 2003, 289, 321
DOI: 10.1016/S0301-0104(03)00058-2

Molecular dynamics simulations of the adsorption and diffusion behavior of pure and mixed alkanes in silicalite

I. Hussain and J.O. Titiloye

Microporous and Mesoporous Materials, 2005, 85, 143
DOI: 10.1016/j.micromeso.2005.06.017

1H NMR studies of the adsorption of water on silicalite

V.V. Turov, V.V. Brei, K.N. Khomenko and R. Leboda

Microporous and Mesoporous Materials, 1998, 23, 189
DOI: 10.1016/S1387-1811(98)00067-5

Computational solid state chemistry

C.R.A. Catlow

Computational Materials Science, 1994, 2, 6
DOI: 10.1016/0927-0256(94)90042-6

Estimation of diffusion anisotropy in microporous crystalline materials and optimization of crystal orientation in membranes

Chrysanthos E. Gounaris, Eric L. First and Christodoulos A. Floudas

The Journal of Chemical Physics, 2013, 139
DOI: 10.1063/1.4821583

Molecular Dynamics Study of Nitrogen in Slit Micropores

P. Ravi and S. Murad

Molecular Simulation, 1993, 11, 93
DOI: 10.1080/08927029308022502

Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids

Brandon C. Bukowski, Frerich J. Keil, Peter I. Ravikovitch, German Sastre, Randall Q. Snurr and Marc-Olivier Coppens

Adsorption, 2021, 27, 683
DOI: 10.1007/s10450-021-00314-y

A theoretical study on the CO2-ODHP in HZSM-5 zeolite: From the perspective of adsorption and diffusion

Manjie Zhang, Weixing Qian, Hongfang Ma, Weiyong Ying, Haitao Zhang and Peiqing Yuan

Computational and Theoretical Chemistry, 2023, 1226, 114189
DOI: 10.1016/j.comptc.2023.114189

Estimation of Gas Permeability of a Zeolite Membrane, Based on a Molecular Simulation Technique and Permeation Model

Shigejirou Suzuki, Hiromitsu Takaba, Takeo Yamaguchi and Shin-ichi Nakao

J. Phys. Chem. B, 2000, 104, 1971
DOI: 10.1021/jp992521i

Diffusion of Pure CH4 and Its Binary Mixture with CO2 in Faujasite NaY: A Combination of Neutron Scattering Experiments and Molecular Dynamics Simulations

I. Déroche, G. Maurin, B. J. Borah, S. Yashonath and H. Jobic

J. Phys. Chem. C, 2010, 114, 5027
DOI: 10.1021/jp910863z

Gas Diffusion in Polycrystalline Silicalite Membranes Investigated by 1H Pulse Field-Gradient NMR

Hiromitsu Takaba, Atsushi Yamamoto, Kikuko Hayamizu and Shin-ichi Nakao

J. Phys. Chem. B, 2005, 109, 13871
DOI: 10.1021/jp044966z

Loading Dependence of Self‐Diffusivities of Gases in Zeolites

R. Krishna and J. M. van Baten

Chem Eng & Technol, 2007, 30, 1235
DOI: 10.1002/ceat.200700127

Molecular dynamics simulation and inelastic neutron scattering

Frans R. Trouw

Spectrochimica Acta Part A: Molecular Spectroscopy, 1992, 48, 455
DOI: 10.1016/0584-8539(92)80068-8

Doug Ruthven and Jörg Kärger: Their individual and collective contributions to the field of zeolite science and engineering

Dhananjai B. Shah

Adsorption, 2010, 16, 497
DOI: 10.1007/s10450-010-9256-8

An apparatus for adsorption dynamics studies using infrared measurement of the adsorbent temperature

V. Bourdin, P. G. Gray, Ph. Grenier and M. F. Terrier

Review of Scientific Instruments, 1998, 69, 2130
DOI: 10.1063/1.1148911

Transport of mass and heat in porous adsorbents

L Riekert

Chemical Engineering and Processing: Process Intensification, 1989, 26, 59
DOI: 10.1016/0255-2701(89)87006-0

Influence of force field parameters on computed diffusion coefficients of CO2 in LTA-type zeolite

Almudena García-Sánchez, Johan van den Bergh, Juan M. Castillo, Sofía Calero, Freek Kapteijn and Thijs J.H. Vlugt

Microporous and Mesoporous Materials, 2012, 158, 64
DOI: 10.1016/j.micromeso.2012.03.018

Diffusion Path Reversibility Confirms Symmetry of Surface Barriers

German Sastre, Jörg Kärger and Douglas M. Ruthven

J. Phys. Chem. C, 2019, 123, 19596
DOI: 10.1021/acs.jpcc.9b04528

Infrared spectroscopic investigation of diffusion, co-diffusion and counter-diffusion of hydrocarbon molecules in zeolites

Hellmut G. Karge

Comptes Rendus. Chimie, 2005, 8, 303
DOI: 10.1016/j.crci.2005.01.008

PFG NMR and QENS diffusion study of n-alkane homologues in MFI-type zeolites

Hervé Jobic, Wolfgang Schmidt, Cordula B. Krause and Jörg Kärger

Microporous and Mesoporous Materials, 2006, 90, 299
DOI: 10.1016/j.micromeso.2005.10.020

Exploring Mass Transfer in Mesoporous Zeolites by NMR Diffusometry

Dirk Mehlhorn, Rustem Valiullin, Jörg Kärger, Kanghee Cho and Ryong Ryoo

Materials, 2012, 5, 699
DOI: 10.3390/ma5040699

Construction of a Potential Energy Surface for Molecular Dynamics Studies of Methane Adsorbed in Zeolites

V. A. Ermoshin and V. Engel

J. Phys. Chem. A, 1999, 103, 5116
DOI: 10.1021/jp9843860

PFG NMR investigation of hydrocarbon diffusion in large NaX zeolite crystals: Effect of internal field gradients on diffusion data

Ziad Adem, Flavien Guenneau, Marie-Anne Springuel-Huet and Antoine Gédéon

Microporous and Mesoporous Materials, 2008, 114, 337
DOI: 10.1016/j.micromeso.2008.01.019

Sorption Uptake of the Molecular Mobility of n-Paraffins in ZSM-5 Type Zeolite

M. Bülow, H. Schlodder and P. Struve

Adsorption Science & Technology, 1986, 3, 229
DOI: 10.1177/026361748600300403

All‐Nanoporous Hybrid Membranes: Redefining Upper Limits on Molecular Separation Properties

Fereshteh Rashidi, Johannes Leisen, Seok‐Jhin Kim, Ali A. Rownaghi, Christopher W. Jones and Sankar Nair

Angewandte Chemie, 2019, 131, 242
DOI: 10.1002/ange.201811629

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

Sebastián C. Reyes, John H. Sinfelt and Gregory J. DeMartin

J. Phys. Chem. B, 2000, 104, 5750
DOI: 10.1021/jp9931354

Permeation of linear and branched alkanes in ZSM-5 supported membranes

B. Millot, A. Méthivier, H. Jobic, H. Moueddeb and J.A. Dalmon

Microporous and Mesoporous Materials, 2000, 38, 85
DOI: 10.1016/S1387-1811(99)00302-9

Single-component structural correlation and self-diffusion of N 2 and O 2 through nanopores of Li-LSX zeolite: The role of temperature, loading, and Li-III cations

Mohammad H. Kowsari

Microporous and Mesoporous Materials, 2018, 264, 181
DOI: 10.1016/j.micromeso.2018.01.019

Molecular Mechanical Investigation of the Energetics of Butene Sorbed in H-Ferrierite

Fabien Jousse, Laurence Leherte and Daniel P. Vercauteren

Molecular Simulation, 1996, 17, 175
DOI: 10.1080/08927029608024106

Quasi-elastic neutron scattering study of the mobility of methane in microporous silica

Nieck E. Benes, Hervé Jobic and Henk Verweij

Microporous and Mesoporous Materials, 2001, 43, 147
DOI: 10.1016/S1387-1811(00)00357-7

PFG NMR Study of Diffusion in MFI-Type Zeolites: Evidence of the Existence of Intracrystalline Transport Barriers

Sergey Vasenkov, Winfried Böhlmann, Petrik Galvosas, Oliver Geier, Hui Liu and Jörg Kärger

J. Phys. Chem. B, 2001, 105, 5922
DOI: 10.1021/jp003899f

Silicalite as a sorbent for solid-phase extraction

Dianna L. Mayer and James S. Fritz

Journal of Chromatography A, 1997, 771, 45
DOI: 10.1016/S0021-9673(97)00131-3

Quantum and molecular mechanics calculations on modified silica nano ring

G. De Luca, E. Tocci and E. Drioli

Journal of Molecular Structure, 2005, 739, 163
DOI: 10.1016/j.molstruc.2004.05.042

Diffusivities of light alkanes in a silicalite-1 membrane layer

Jolinde M. van de Graaf, Freek Kapteijn and Jacob A. Moulijn

Microporous and Mesoporous Materials, 2000, 35-36, 267
DOI: 10.1016/S1387-1811(99)00227-9

Diffusion of Propane in Zeolite NaY: A Molecular Dynamics and Quasi-Elastic Neutron Scattering Study

Ahmed Sayeed, S. Mitra, A. V. Anil Kumar, R. Mukhopadhyay, S. Yashonath and S. L. Chaplot

J. Phys. Chem. B, 2003, 107, 527
DOI: 10.1021/jp025576k

Anisotropic thermal conductivity of a fluid in a system of microscopic slit pores

S. Murad, P. Ravi and J. G. Powles

Phys. Rev. E, 1993, 48, 4110
DOI: 10.1103/PhysRevE.48.4110

A Monte-Carlo simulation of diffusion and reaction in zeolites

Brigitta Frank, Klaus Dahlke, Gerhard Emig, Eberhard Aust, Reinhard Broucek and Martin Nywlt

Microporous Materials, 1993, 1, 43
DOI: 10.1016/0927-6513(93)80007-H

Prediction of Ideal Permeability of Hydrocarbons through an MFI-Type Zeolite Membrane by a Combined Method Using Molecular Simulation Techniques and Permeation Theory

Ryo Nagumo, Hiromitsu Takaba and Shin-ichi Nakao

J. Phys. Chem. B, 2003, 107, 14422
DOI: 10.1021/jp034401n

Concentration and temperature dependence of the diffusivity of n-hexane in MFI-zeolites

Alina O. Koriabkina, Arthur M. de Jong, Emiel J.M. Hensen and Rutger A. van Santen

Microporous and Mesoporous Materials, 2005, 77, 119
DOI: 10.1016/j.micromeso.2004.08.025

Boosting molecular diffusion following the generalized Murray's Law by constructing hierarchical zeolites for maximized catalytic activity

Ming-Hui Sun, Shu-Shu Gao, Zhi-Yi Hu, Tarek Barakat, Zhan Liu, Shen Yu, Jia-Min Lyu, Yu Li, Shu-Tao Xu, Li-Hua Chen and Bao-Lian Su

National Science Review, 2022, 9
DOI: 10.1093/nsr/nwac236

Diffusion Patterns in Zeolite MFI: The Cation Effect

J. Perez-Carbajo, D. Dubbeldam, S. Calero and P. J. Merkling

J. Phys. Chem. C, 2018, 122, 29274
DOI: 10.1021/acs.jpcc.8b08963

Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials

E. Beerdsen, D. Dubbeldam and B. Smit

J. Phys. Chem. B, 2006, 110, 22754
DOI: 10.1021/jp0641278

Diffusion of propane, propylene and isobutane in 13X zeolite by molecular dynamics

Miguel A. Granato, Miguel Jorge, Thijs J.H. Vlugt and Alírio E. Rodrigues

Chemical Engineering Science, 2010, 65, 2656
DOI: 10.1016/j.ces.2009.12.044

Adsorption and diffusion of alkanes in CuBTC crystals investigated using infra-red microscopy and molecular simulations

C. Chmelik, J. Kärger, M. Wiebcke, J. Caro, J.M. van Baten and R. Krishna

Microporous and Mesoporous Materials, 2009, 117, 22
DOI: 10.1016/j.micromeso.2008.06.003

Atomistic simulation of hydrocarbon diffusion in silicalite

J.R. Fried and S. Weaver

Computational Materials Science, 1998, 11, 277
DOI: 10.1016/S0927-0256(98)00012-3

Calculating adsorption isotherms using the two-phase thermodynamic method and molecular dynamics simulations

Shubham Malviya, Joseph C. Tapia and Peng Bai

Journal of Applied Physics, 2022, 132
DOI: 10.1063/5.0099790

Tailored Porous Materials

Thomas J. Barton, Lucy M. Bull, Walter G. Klemperer, Douglas A. Loy, Brian McEnaney, Makoto Misono, Peter A. Monson, Guido Pez, George W. Scherer, James C. Vartuli and Omar M. Yaghi

Chem. Mater., 1999, 11, 2633
DOI: 10.1021/cm9805929

Adsorption and Diffusion of Light Hydrocarbons in UiO-66(Zr): A Combination of Experimental and Modeling Tools

N. A. Ramsahye, J. Gao, H. Jobic, P. L. Llewellyn, Q. Yang, A. D. Wiersum, M. M. Koza, V. Guillerm, C. Serre, C. L. Zhong and G. Maurin

J. Phys. Chem. C, 2014, 118, 27470
DOI: 10.1021/jp509672c

Chromatographic study of alkanes in silicalite: Equilibrium properties

Jeffrey R. Hufton and Ronald P. Danner

AIChE Journal, 1993, 39, 954
DOI: 10.1002/aic.690390605

Permeation and separation of light hydrocarbons through a silicalite-1 membrane

Freek Kapteijn, Wridzer J.W. Bakker, Guhong Zheng, Jeroen Poppe and Jacob A. Moulijn

The Chemical Engineering Journal and the Biochemical Engineering Journal, 1995, 57, 145
DOI: 10.1016/0923-0467(94)02941-5

Heat effect and intercrystalline diffusion of light n-alkanes in zeolite NaX measured by frequency response method

Joanna Giermanska-Kahn, Jacques Cartigny, Evelyne Cohen De Lara and Lian-Ming Sun

Zeolites, 1996, 17, 365
DOI: 10.1016/0144-2449(96)00025-5

Prediction of Adsorption and Diffusion Behaviors of CO2 and CH4 in All-Silica Zeolites Using Molecular Simulation

Yasuhisa Hasegawa and Chie Abe

Membranes, 2021, 11, 392
DOI: 10.3390/membranes11060392

Prediction of Permeation Properties of CO2 and N2 through Silicalite via Molecular Simulations

Konstantinos Makrodimitris, George K. Papadopoulos and Doros N. Theodorou

J. Phys. Chem. B, 2001, 105, 777
DOI: 10.1021/jp002866x

Methane Mobility in Ag/H-ZSM-5 Zeolite in the Presence of Ethene: A View Based on PFG 1H MAS NMR Analysis of Methane Diffusivity

Sergei S. Arzumanov, Daniil I. Kolokolov, Dieter Freude and Alexander G. Stepanov

J. Phys. Chem. C, 2015, 119, 18481
DOI: 10.1021/acs.jpcc.5b05953