Computer Simulation Evaluating Kinetic Theory Parameters in Hot Atom Chemistry

Abstract

Computer simulation / Kinetic theory parameters SummaryA computer model using simple kinetic theory parameters has been used to simulate the (n, 7)-activated iodine-128-acetylene system throughout the gas to condensed phase transition. The model was found to be sensitive to molecular size and also to reaction probability functions suggesting the importance of chemical parameters. General agreement was found with experiment and the non-inclusion of an enhancement reaction expression in the model suggests that caged complex reactions may be an extension of simple molecular processes.

Liquid Phase Hot Atom Chemistry: At Crossroads

“…A computer model [27] using simple kinetic theory parameters was used to simulate the (n, 7)-activated iodine-128 acetylene system throughout the gas to condensed phase transition. The model was found to be sensitive to molecular size and also to reaction probability functions suggesting the importance of chemical parameters.…”