Dossier: Catalysts and Adsorbents: from Molecular Insight to Industrial Optimization
Open Access
Oil & Gas Science and Technology - Rev. IFP
Volume 64, Numéro 6, November-December 2009
Dossier: Catalysts and Adsorbents: from Molecular Insight to Industrial Optimization
Page(s) 773 - 793
Publié en ligne 4 décembre 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]

Les statistiques affichées correspondent au cumul d'une part des vues des résumés de l'article et d'autre part des vues et téléchargements de l'article plein-texte (PDF, Full-HTML, ePub... selon les formats disponibles) sur la platefome Vision4Press.

Les statistiques sont disponibles avec un délai de 48 à 96 heures et sont mises à jour quotidiennement en semaine.

Le chargement des statistiques peut être long.