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Original Articles

Molecular Simulations of Methane Adsorption in Silicalite

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Pages 73-92 | Received 01 Nov 1990, Accepted 01 Jan 1991, Published online: 23 Sep 2006

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David Dubbeldam, Sofía Calero, Donald E. Ellis & Randall Q. Snurr. (2016) RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Molecular Simulation 42:2, pages 81-101.
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Shaji Chempath, Tina Düren, Lev Sarkisov & Randall Q. Snurr. (2013) Experiences with the publicly available multipurpose simulation code, Music. Molecular Simulation 39:14-15, pages 1223-1232.
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MITHUN KAMAT & DAVID KEFFER. (2003) An analytical theory for diffusion of fluids in crystalline nanoporous materials. Molecular Physics 101:10, pages 1399-1412.
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MITHUNR. KAMAT & D. KEFFER. (2002) A generalized analytical theory for adsorption of fluids in nanoporous materials. Molecular Physics 100:16, pages 2689-2701.
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SURESH SUNDERRAJAN & CAROL K. HALL and D. FREEMAN. (1997) Sorption isotherms for spherical penetrants in facilitating polymeric media using Monte Carlo simulations. Molecular Physics 92:1, pages 109-116.
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PaulR. Van Tassel, H. Ted Davis & AlonV. McCormick. (1996) Adsorption of Binary Mixtures in a Zeolite Micropore. Molecular Simulation 17:4-6, pages 239-254.
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P.R. Van Tassel, H.T. Davis & A.V. McCormick. (1992) Monte Carlo calculations of Xe arrangement and energetics in the NaA alpha cage. Molecular Physics 76:2, pages 411-432.
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Govind Sethia, Renjith S. Pillai, Ganga P. Dangi, Rajesh S. Somani, Hari C. Bajaj & Raksh V. Jasra. (2010) Sorption of Methane, Nitrogen, Oxygen, and Argon in ZSM-5 with different SiO 2 /Al 2 O 3 Ratios: Grand Canonical Monte Carlo Simulation and Volumetric Measurements . Industrial & Engineering Chemistry Research 49:5, pages 2353-2362.
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C. Bussai, S. Fritzsche, R. Haberlandt & S. Hannongbua. (2004) A Novel Møller−Plesset Perturbation Based Potential for Determining the Structural and Dynamical Properties of Methane in Silicalite-1:  A Molecular Dynamics Study. The Journal of Physical Chemistry B 108:35, pages 13347-13352.
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