Molecular Dynamics Simulation of Organic Molecules Distorted Conformation in Zeolites

Abstract:

Experimental results indicate that conformational changes of organic molecules occurring in the gaseous and in the liquid phase are hindered or lowered in constrained environments like zeolite pores. A successful understanding of the processes occurring in this type of materials requires a good description of the equilibrium properties, which can be calculated by the Grand Canonical Monte Carlo method. In particular, in the present work conformational changes, such as boat → chair for cyclohexane, are studied by molecular dynamics simulation, as a function of pore size and temperature.

• Periodical: Advances in Science and Technology (Volume 51)
• Pages: 140-144
• DOI: https://doi.org/10.4028/www.scientific.net/AST.51.140
• Online since: October 2006
• Authors: E. Semprini, G. Perez, Ferdinanda Stefani, Patrizia Cafarelli, A. De Stefanis, A.A.G. Tomlinson
• Keywords: Cyclohexane Conformers, Molecular Dynamic (MD), Zeolite

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