Dossier: Catalysts and Adsorbents: from Molecular Insight to Industrial Optimization
Open Access
Oil & Gas Science and Technology - Rev. IFP
Volume 64, Number 6, November-December 2009
Dossier: Catalysts and Adsorbents: from Molecular Insight to Industrial Optimization
Page(s) 773 - 793
Published online 04 December 2009
  • Barrer R.M. (1941) Migration in crystal lattices, Trans. Faraday Soc. 7, 590-599. [CrossRef] [Google Scholar]
  • Binder K. (1986) Monte Carlo Methods in Statistical Physics, Springer, Berlin. [Google Scholar]
  • Bartoli N., del Moral P. (2001) Simulation et algorithmes stochastiques : une introduction avec applications, 1re ed., Cepadues. [Google Scholar]
  • Bortz A.B.,Kalos M.H.,Lebowitz J.L. (1975) A new algorithm for Monte Carlo simulation of ising spin systems, J. Comput. Phys. 17, 10. [Google Scholar]
  • Chong S.S.,Jobic H.,Plazanet M.,Sholl D.S. (2005) Concentration dependence of transport diffusion of ethane in silicalite: a comparison between neutron scattering experiments and atomically detailed simulations, Chem. Phys. Lett. 408, 157. [CrossRef] [Google Scholar]
  • Dubbeldam D.,Beerdsen E.,Vlugt T.J.H.,Smit B. (2005) Molecular simulations of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory, J. Chem. Phys. 122, 224712. [CrossRef] [PubMed] [Google Scholar]
  • Fichthorn K.A.,Weinberg W.H. (1991) Theoretical foundations of dynamical Monte Carlo simulations, J. Chem. Phys. 95, 1090-1096. [CrossRef] [Google Scholar]
  • Jacobs P.A.,Beyer H.K.,Valyon J. (1981) Properties of the end members in the pentasil-family of zeolites: characterization as adsorbents, Zeolites 1, 161. [CrossRef] [Google Scholar]
  • Jobic H.,Laloue N.,Laroche C., van Baten J.M.,Krishna R. (2006) Influence of isotherm inflection on the loading dependence of the diffusivities of n-hexane and n-heptane in MFI zeolite. Quasi-Elastic Neutron Scattering experiments supplemented by molecular simulations, J. Phys. Chem. 110, 2195. [CrossRef] [PubMed] [Google Scholar]
  • June R.L.,Bell A.T.,Theodorou D.N. (1991) Transition-State Studies of Xenon and SF6 Diffusion in Silicalite, J. Phys. Chem. 95, 8866-8878. [CrossRef] [Google Scholar]
  • June L.R.,Bell A.T.,Theodorou D.N. (1992) Molecular dynamics studies of butane and hexane in silicalite, J. Phys. Chem. 96, 1051. [CrossRef] [Google Scholar]
  • Kärger J. (1991) Random walk through two-channel network: a simple means to correlate the coefficients of anisotropic diffusion in ZSM-5 type zeolites, J. Phys. Chem. 95, 5558. [CrossRef] [Google Scholar]
  • Keil F.J.,Krishna R.,Coppens M.O. (2000) Modeling of diffusion in zeolites, Rev. Chem. Eng. 16, 2, 71-197. [Google Scholar]
  • Krishna R.,Paschek D. (2002) Self-diffusivities in multicomponent mixtures in zeolites, Phys. Chem. Chem. Phys. 4, 1891. [CrossRef] [Google Scholar]
  • Krishna R.,Paschek D.,Baur R. (2004) Modeling the occupancy dependence of diffusivities in zeolites, Micropor. Mesopor. Mat. 76, 233 [CrossRef] [Google Scholar]
  • Krishna R., van Baten J.M. (2005a) Influence of isotherm inflection on the diffusivities of C5-C8 linear alkanes in MFI zeolite, Chem. Phys. Lett. 407, 159. [CrossRef] [Google Scholar]
  • Krishna R., van Baten J.M. (2005b) Diffusion of alkanes mixtures in zeolites: validating the Maxwell-Stefan formulation using MD simulations, J. Phys. Chem. 109, 6386. [CrossRef] [PubMed] [Google Scholar]
  • Maceiras D.B.,Sholl D.S. (2002) Analysis of Binary Transport Diffusivities and Self-Diffusivities in a Lattice Model for Silicalite, Langmuir 18, 7393-7400. [CrossRef] [Google Scholar]
  • Maginn E.J.,Bell A.T.,Theodorou D.N. (1996) Dynamics of long n-alkanes in silicalite: a hierarchical simulation approach, J. Phys. Chem. 100, 7155. [CrossRef] [Google Scholar]
  • Metiu A.I.,Lu Y.T.,Zangh Z.Y. (1992) Epitaxial Growth and the Art of Computer Simulations, Science 255, 1088-1092. [CrossRef] [PubMed] [Google Scholar]
  • Millot B.,Méthivier A.,Jobic H. (1998) Adsorption of n-Alkanes on Silicalite Crystals. A Temperature-Programmed Desorption Study, J. Phys. Chem. B 102, 3210-3215. [CrossRef] [Google Scholar]
  • Millot B.,Méthivier A.,Jobic H.,Clemençon I.,Rebours B. (1999) Adsorption of Branched Alkanes in Silicalite-1: A Temperature-Programmed Equilibration Study, Langmuir 15, 7, 2534-2539. [CrossRef] [Google Scholar]
  • Paschek D.,Krishna R. (2000) Monte Carlo simulations of self- and transport-diffusivities of 2-methylhexane in silicalite, Phys. Chem. Chem. Phys. 2, 2389-2394. [CrossRef] [Google Scholar]
  • Paschek D.,Krishna R. (2001a) Diffusion of Binary Mixtures in Zeolites: Kinetic Monte Carlo versus Molecular Dynamics Simulations, Langmuir 17, 247-254. [CrossRef] [Google Scholar]
  • Paschek D.,Krishna R. (2001b) Kinetic Monte Carlo Diffusion of transport diffusivities of binary mixtures in zeolites, Phys. Chem. Chem. Phys. 3, 3185-3191. [CrossRef] [Google Scholar]
  • Pascual P.,Ungerer P.,Tavitian B.,Pernot P.,Boutin A. (2003) Development of a transferable guest–host force field for adsorption of hydrocarbons in zeolites. I. Reinvestigation of alkane adsorption in silicalite by grand canonical Monte Carlo simulations, Phys. Chem. Chem. Phys. 5, 3684. [CrossRef] [Google Scholar]
  • Runnebaum R.C.,Maginn E.J. (1997) Molecular dynamic simulations of alkanes in the zeolite silicalite : evidence for the resonant diffusion effect, J. Phys. Chem B. 101, 6394. [CrossRef] [Google Scholar]
  • Saravanan C.,Auerbach S.M. (1997) Modeling the concentration dependence of diffusion in zeolites. II. Kinetic Monte Carlo simulations of benzene in Na-Y, J. Chem. Phys. 107, 8132-8137. [CrossRef] [Google Scholar]
  • Smit B.,Loyens L.D.J.C.,Verbist G.L.M.M. (1997) Simulation of adsorption and diffusion of hydrocarbons in zeolites, Faraday Discuss. 106, 93-104. [CrossRef] [Google Scholar]
  • Vlugt T.J.H.,Krishna R.,Smit B. (1999) Molecular simulations of adsorption isotherms for linear and branched alkanes and their mixtures in silicalite, J. Phys. Chem. B 103, 1102. [CrossRef] [Google Scholar]
  • Weisz P.B.,Frilette V.J. (1960) Intracrystalline and molecular-shapeselective catalysis by zeolite salts, J. Phys. Chem. 64, 382-383. [CrossRef] [Google Scholar]
  • Zhu W.,Kapteijn F., van der Linden B.,Moulijn J.A. (2001) Equilibrium adsorption of linear and branched C6 alkanes on silicalite-1 studied by the tapered element oscillating microbalance, Phys. Chem. Chem. Phys. 3, 1755. [CrossRef] [Google Scholar]

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.