Principles of adsorption and adsorption processes, 1984. ,
Atlas of zeolite framework types, 2001. ,
Compilation of extra Framework sites in zeolites, 1982. ,
Applications of molecular simulation in the oil and gas industry-Monte Carlo methods, 2005. ,
URL : https://hal.archives-ouvertes.fr/hal-00107880
Prediction of adsorption of aromatic hydrocarbons in silicalite from Grand Canonical Monte Carlo Simulations with biased insertions, J. Phys. Chem, vol.97, p.13742, 1993. ,
Grand Canonical Monte Carlo simulations of chain molecules: adsorption isotherms of alkanes in zeolites, Mol. Phys, vol.85, p.153, 1995. ,
Simulating the adsorption isotherms of methane, ethane, and propane in the zeolite silicalite, J. Phys. Chem, vol.99, pp.5597-5603, 1995. ,
Computer simulation and the statistical mechanics of adsorption, 1982. ,
A biased grand canonical Monte Carlo method for simulating adsorption using all-atom and branched united atom models, Mol. Phys, vol.96, pp.1375-1390, 1999. ,
Molecular simulations of adsorption isotherms for linear and branched alkanes and their mixtures in silicalite, J. Phys. Chem. B, vol.103, pp.1102-1118, 1999. ,
United atom force field for alkanes in nanoporous materials, J. Phys. Chem B, vol.108, pp.12301-12313, 2004. ,
DOI : 10.1021/jp0376727
URL : https://infoscience.epfl.ch/record/200694/files/0689513732dub041.pdf
Shape selectivity through entropy, J. Catal, vol.214, pp.88-99, 2003. ,
DOI : 10.1016/s0021-9517(03)00023-x
Development of a transferable guest-host force field for adsorption hydrocarbons in zeolites. Reinvestigation of alkanes adsorption in silicalite by grand canonical Monte Carlo simulation, Phys. Chem. Chem. Phys, vol.5, p.3684, 2003. ,
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, J. Phys. Chem. B, vol.108, pp.393-398, 2004. ,
Adsorption of hydrocarbons in zeolites from molecular simulations. The alkane-ferrierite system revisited, Phys. Chem. Chem. Phys, vol.6, pp.2015-2017, 2004. ,
Molecular simulation of p-xylene and m-xylene adsorption in Y zeolites. Single components and binary mixtures study, Langmuir, vol.15, pp.8678-8685, 1999. ,
Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation, Phys. Chem. Chem. Phys, vol.3, pp.4333-4339, 2001. ,
Distribution of sodium cations in faujasite-type zeolite: a canonical parallel tempering simulation study, J. Phys. Chem. B, vol.108, pp.399-404, 2004. ,
URL : https://hal.archives-ouvertes.fr/hal-00367857
A numerical evidence for nonframework cation redistribution upon water adsorption in Faujasite zeolite, Phys. Chem. Chem. Phys, vol.5, pp.1-7, 2004. ,
New force field for Na cations in faujasite-type zeolites, J. Phys. Chem. B, vol.103, pp.9589-9594, 1999. ,
, Oil & Gas Science and Technology-Rev. IFP, vol.61, issue.4, 2006.
Monte Carlo Simulations of pure liquid substituted benzenes with OPLS potential functions, J. Comput. Chem, vol.14, pp.206-215, 1993. ,
Carbon dioxide's liquidvapor coexistence curve and critical properties as predicted by a simple molecular model, J. Phys. Chem, vol.99, pp.12021-12024, 1995. ,
Comparison of simple potential functions for simulating liquid water, J. Chem. Phys, vol.79, pp.926-935, 1983. ,
Optimization of the anisotropic united atoms intermolecular potential for n-alkanes, J. Chem. Phys, vol.112, pp.5499-5510, 2000. ,
URL : https://hal.archives-ouvertes.fr/hal-00102549
Monte Carlo simulation of branched alkanes and long chain n-alkanes with anisotropic united atoms intermolecular potential, Mol. Simulat, vol.28, pp.317-336, 2002. ,
Derivation of an optimized potential model for phase equilibria (OPPE) for sulfides and thiols, J. Phys. Chem. B, vol.104, pp.4745-4753, 2000. ,
Computer simulation of liquids, 1987. ,
Influence of the framework composition on the cation-site energy: the structures of dehydrated NaxHGaY (x = 54, 36 and 21) zeolites, J. Phys. Chem, vol.96, pp.5473-5477, 1992. ,
Electronegativity equalization method for the calculation of atomic charges in molecules, J. Am. Chem. Soc, vol.108, pp.4315-4320, 1986. ,
Estimation of the chemical potential of chain molecules by simulation, J. Chem. Phys, vol.96, p.6157, 1992. ,
Computer simulation of vapor-liquid phase equilibria of n-alkanes, J. Chem. Phys, vol.102, p.2126, 1995. ,
Prediction of equilibrium properties of cyclic alkanes by Monte Carlo simulation-new anisotropic united atoms potential-new transfer bias method, J. Phys. Chem. B, vol.106, pp.5483-5491, 2002. ,
Multicanonical parallel tempering, J. Chem. Phys, vol.116, p.5419, 2002. ,
DOI : 10.1063/1.1456504
URL : https://minds.wisconsin.edu/bitstream/1793/10762/1/file_1.pdf
Molecular dynamics calculation of the equation of state of alkanes, J. Chem. Phys, vol.93, p.4290, 1990. ,
Understanding the role of sodium during adsorption: A force field for alkanes in sodium-exchanged faujasites, J. Am. Chem. Soc, vol.126, pp.11377-11386, 2004. ,
On the role of the definition of potential models in Gibbs ensemble simulations of the H 2 S-n-pentane mixture, Mol. Phys, vol.98, p.1895, 2000. ,
Adsorption equilibria of C5-C10 normal alkanes in silicalite crystals, J. Phys. Chem, vol.100, p.17276, 1996. ,
, J. Chem. Soc. Trans, vol.89, pp.3169-3176, 1993.
, ) Micropor. Mesopor. Mat, vol.43, pp.91-101, 2001.