Molecular Dynamics Simulation of Organic Molecules Distorted Conformation in Zeolites
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.
P. VINCENZINI and G. MARLETTA
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