Papers by Author: A.A.G. Tomlinson

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.