Principal Investigator

J   Petravic Physical and Theoretical Chemistry, RSC, ANU

Project Title

Transport Properties of Systems with Long Range Interactions

Brief Description for General Publications

The aim of this project is to develop algorithms for equilibrium and non-equilibrium molecular dynamics simulation of molecular systems with electrostatic interactions, in order to apply them to three different problems. The first is related to the intrinsic time-periodicity of phase variables occurring in the simulation of shear flow using the standard Sllod algorithm. Periodic time dependence of the response is of practical interest because it can cause wrong estimates of viscosity in sheared fluids, and of fundamental interest because it is not clear whether its origin is in the change of structure with lattice strain in equilibrium, or if it is purely dynamical. The second aims to relate the structural changes in associated liquids and electrolytes to anomalous behaviour of their transport properties. In particular, the aim is to find the structural reasons for the sign reversal in the Soret coefficient of salt solution in water with increase in salt concentaration. The third concerns dynamical properties of a solution of ions in water confined between charged walls and forming an electrical double layer, a problem which has applications in biological systems.