Molecular Dynamics Simulation of Organic Molecules Distorted Conformation in Zeolites

Abstract:

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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.

Info:

Periodical:

Edited by:

P. VINCENZINI and G. MARLETTA

Pages:

140-144

DOI:

10.4028/www.scientific.net/AST.51.140

Citation:

E. Semprini et al., "Molecular Dynamics Simulation of Organic Molecules Distorted Conformation in Zeolites ", Advances in Science and Technology, Vol. 51, pp. 140-144, 2006

Online since:

October 2006

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Price:

$35.00

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