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 hexane, are studied by molecular dynamics simulation, as a function of pore size and temperature. The calculus of the kinetic constants at different temperatures will also allow determination of the activation energies of the process.