Principal Investigator

H W Schranz Physical and Theoretical Chemistry, RSC, ANU

Project Title

Efficient Calculation of Statistical and Dynamical Reaction Rates for Large Dimensional Molecular Systems

Brief Description for General Publications

Knowledge of how quickly chemical reactions occur is an essential ingredient in the rigorous modelling of combustion, industrial and atmospheric reaction systems. This project focuses on the development of new methods for the accurate prediction of rate constants for chemical reaction. Crucial to this development is a more complete understanding of how and on what timescale energy moves about a molecule (IVR) and between molecules (collisional energy transfer). The current focus is in three areas. Firstly, in the field of chemical dynamics, on the modeling of complex chemical reactions in the gas phase, which involves describing the molecular species and their transformation by reaction at a detailed level. Secondly, in the field of biophysics, on the modeling of the key conformational changes (isomerisations) in protein molecules forming ion-channels in cell membranes. Thirdly, in the field of material science, on the modeling of energy transport along polymer chains confined to pores.