Molecular Simulation, Volume 32, Issue 2 (2006)

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Molecular Simulation, Volume 32, Issue 2 (2006)

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Miscellany

Guest Editorial: Industrial Applications of Molecular Simulation
M. Meunier
Pages: 71-72
Published online: 31 Jan 2007
CitationforGuest Editorial: Industrial Applications of Molecular Simulation | Full Text | References | PDF (41.7 KB)
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Original Articles

Article
Molecular simulation study on sorption and diffusion processes in polymeric pervaporation membrane materials
C. Schepers & D. Hofmann
Pages: 73-83
Published online: 31 Jan 2007
AbstractforMolecular simulation study on sorption and diffusion processes in polymeric pervaporation membrane materials | Full Text | References | PDF (750.5 KB)
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Article
Thermodynamics of pyrope–majorite, Mg3Al2Si3O12–Mg4Si4O12, solid solution from atomistic model calculations
V. L. Vinograd, B. Winkler, A. Putnis, H. Kroll, V. Milman, J. D. Gale & O. B. Fabrichnaya
Pages: 85-99
Published online: 31 Jan 2007
AbstractforThermodynamics of pyrope–majorite, Mg3Al2Si3O12–Mg4Si4O12, solid solution from atomistic model calculations | Full Text | References | PDF (495.8 KB)
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Article
Chemical mechanisms in hydrogen sulfide decomposition to hydrogen and sulfur
Mark A. Plummer & Scott W. Cowley
Pages: 101-108
Published online: 31 Jan 2007
AbstractforChemical mechanisms in hydrogen sulfide decomposition to hydrogen and sulfur | Full Text | References | PDF (267.6 KB)
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Article
Molecular dynamic studies of the compatibility of some cellulose derivatives with selected ionic liquids
B. Derecskei & A. Derecskei-Kovacs
Pages: 109-115
Published online: 31 Jan 2007
AbstractforMolecular dynamic studies of the compatibility of some cellulose derivatives with selected ionic liquids | Full Text | References | PDF (438.2 KB)
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Article
The conductor-like screening model for polymers and surfaces
B. Delley
Pages: 117-123
Published online: 31 Jan 2007
AbstractforThe conductor-like screening model for polymers and surfaces | Full Text | References | PDF (859 KB)
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Article
Predicting thermochemical parameters of oxygen-containing heterocycles using simple QSPR models
N. Adams, J. Clauss, M. Meunier & U.S. Schubert
Pages: 125-134
Published online: 31 Jan 2007
AbstractforPredicting thermochemical parameters of oxygen-containing heterocycles using simple QSPR models | Full Text | References | PDF (361.8 KB)
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Article
Towards an understanding of the behavior of silanes on glass: an atomistic simulation study of glass surfaces
S. Vyas, J.E. Dickinson & E. Armstrong-Poston
Pages: 135-143
Published online: 31 Jan 2007
AbstractforTowards an understanding of the behavior of silanes on glass: an atomistic simulation study of glass surfaces | Full Text | References | PDF (4.3 MB)
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Article
Molecular simulation of realistic membrane models of alkylated PEEK membranes
E. Tocci & P. Pullumbi
Pages: 145-154
Published online: 31 Jan 2007
AbstractforMolecular simulation of realistic membrane models of alkylated PEEK membranes | Full Text | References | PDF (328.9 KB)
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Article
Comparative behavior of Pd and Ag deposition phenomenon on clean α-Al2O3 (001) surface—A first principle study
A. Chatterjee
Pages: 155-162
Published online: 31 Jan 2007
AbstractforComparative behavior of Pd and Ag deposition phenomenon on clean α-Al2O3 (001) surface—A first principle study | Full Text | References | PDF (303.6 KB)
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Article
Molecular modeling study of sulfonated SIBS triblock copolymers
Jan Andzelm, James Sloan, Eugene Napadensky, Steven Mcknight & David Rigby
Pages: 163-172
Published online: 31 Jan 2007
AbstractforMolecular modeling study of sulfonated SIBS triblock copolymers | Full Text | References | PDF (396.6 KB)
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