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Original Articles

Monte Carlo Simulations of Adsorption of Non-polar and Polar Molecules in Zeolite X

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Pages 23-50 | Received 01 Nov 1990, Accepted 01 Mar 1991, Published online: 23 Sep 2006

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Steven C. Hodgson, R. John Casey & Stephen W. Bigger. (2002) REVIEW OF ZEOLITES AS DEODORANTS FOR POLYETHYLENE RESINS USED IN FOOD PACKAGING APPLICATIONS. Polymer-Plastics Technology and Engineering 41:5, pages 795-818.
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K. Watanabe, N. Austin & M.R. Stapleton. (1995) Investigation of the Air Separation Properties of Zeolites Types A, X and Y by Monte Carlo Simulations. Molecular Simulation 15:4, pages 197-221.
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Fokion Karavias & AlanL. Myers. (1991) Monte Carlo Simulation of Binary Gas Adsorption in Zeolite Cavities. Molecular Simulation 8:1-2, pages 51-72.
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Guillaume Maurin, Robert Bell, Bogdan Kuchta, Thomas Poyet & Philip Llewellyn. (2005) Adsorption of Non Polar and Quadrupolar Gases in Siliceous Faujasite: Molecular Simulations and Experiments. Adsorption 11:S1, pages 331-336.
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E. Jaramillo & M. Chandross. (2004) Adsorption of Small Molecules in LTA Zeolites. 1. NH 3 , CO 2 , and H 2 O in Zeolite 4A . The Journal of Physical Chemistry B 108:52, pages 20155-20159.
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Xiongce Zhao, Seokjoon Kwon, Radisav D. Vidic, Eric Borguet & J. Karl Johnson. (2002) Layering and orientational ordering of propane on graphite: An experimental and simulation study. The Journal of Chemical Physics 117:16, pages 7719-7731.
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Alain H. Fuchs & Anthony K. Cheetham. (2001) Adsorption of Guest Molecules in Zeolitic Materials: Computational Aspects. The Journal of Physical Chemistry B 105:31, pages 7375-7383.
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G. De Luca, Alexei Arbouznikov, Annick Goursot & Pluton Pullumbi. (2001) Quantum Chemical Study of Low-pressure Adsorption in Zeolitic Materials. The Journal of Physical Chemistry B 105:20, pages 4663-4668.
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Nick D. Hutson, Stefan C. Zajic & Ralph T. Yang. (2000) Influence of Residual Water on the Adsorption of Atmospheric Gases in Li−X Zeolite:  Experiment and Simulation. Industrial & Engineering Chemistry Research 39:6, pages 1775-1780.
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Charles Edwin Webster & Russell S. Drago. (1999) The multiple equilibrium analysis quantitative prediction of single and multi-component adsorption isotherms on carbonaceous and zeolitic solids. Microporous and Mesoporous Materials 33:1-3, pages 291-306.
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Se Bok Jang, Mi Suk Jeong, Yang Kim & Karl Seff. (1997) Crystal Structures of Dehydrated Fully Mn 2+ -Exchanged Zeolite X and of Its Ethylene Sorption Complex . The Journal of Physical Chemistry B 101:44, pages 9041-9045.
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M. Kraus, G. M. Pajonk, W. M. H. Sachtler, Z. Pal, G. A. Somorjai, J. H. Block, D. L. Cocke, N. Kruse, D. S. Santilli, B. Gates, J. A. Martens, P. A. Jacobs, C. R. A. Catlow, A. T. Bell, E. J. Maginn & D. N. Theodorou. 1997. Handbook of Heterogeneous Catalysis. Handbook of Heterogeneous Catalysis 1051 1188 .
Alan L. Myers, Jose A. Calles & Guillermo Calleja. (2013) Comparison of molecular simulation of adsorption with experiment. Adsorption 3:2, pages 107-115.
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N. Chen & R. T. Yang. (1996) Ab Initio Molecular Orbital Study of Adsorption of Oxygen, Nitrogen, and Ethylene on Silver−Zeolite and Silver Halides . Industrial & Engineering Chemistry Research 35:11, pages 4020-4027.
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J. Dunne, R. Mariwala, M. Rao, S. Sircar, R. J. Gorte & A. L. Myers. 1996. Fundamentals of Adsorption. Fundamentals of Adsorption 277 284 .
G. Calleja, J. Pau, P. Perez & J. A. Calles. 1996. Fundamentals of Adsorption. Fundamentals of Adsorption 147 154 .
Orhan Talu & Alan L. Myers. 1996. Fundamentals of Adsorption. Fundamentals of Adsorption 945 952 .
V.I. Sikavitsas & R.T. Yang. (1995) Predicting multicomponent diffusivities for diffusion on surfaces and in molecular sieves with energy heterogeneity. Chemical Engineering Science 50:19, pages 3057-3065.
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Mahesh V. Chaubal, Gregory F. Payne, Charles H. Reynolds & Robert L. Albright. (2004) Equilibria for the adsorption of antibiotics onto neutral polymeric sorbents: Experimental and modeling studies. Biotechnology and Bioengineering 47:2, pages 215-226.
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Jude Dunne & Alan L. Myers. (1994) Adsorption of gas mixtures in micropores: effect of difference in size of adsorbate molecules. Chemical Engineering Science 49:17, pages 2941-2951.
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D.S. Santilli, T.V. Harris & S.I. Zones. (1993) Inverse shape selectivity in molecular sieves: Observations, modelling, and predictions. Microporous Materials 1:5, pages 329-341.
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Roger F. Cracknell & Keith E. Gubbins. 1993. Fundamentals of Adsorption, Proceedings of the Fourth International Conference on Fundamentals of Adsorption. Fundamentals of Adsorption, Proceedings of the Fourth International Conference on Fundamentals of Adsorption 105 112 .
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Shyi-Long Lee, Yeung-Long Luo, Chiuping Li, Li-Jen Leu & Jung-Chung Wu. (1992) Two-dimensional topologies and clustering on zeolite surfaces. A Monte Carlo study. Chemical Physics Letters 197:6, pages 607-613.
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