(239a) Molecular Simulation Studies of E/m Field Effects on Ionic Liquid Systems

The recent development of stable, room temperature ionic liquids offers vast possibility in the process and bioprocess engineering sector by virtue of their low vapour pressures, catalytic qualities, excellent solvent properties and low environmental impact. In this work we have conducted detailed molecular simulation studies on a number of ionic liquid species, most particularly Cl- and PF6- salts of dimethyl imidazolium and methyl ethyl imidazolium under zero-field and e/m field environments to probe the possibility of using such fields to enhance transport within ionic liquids, and therefore their overall catalytic and processability properties. To this end, we have performed nanosecond-long, fully atomistic, equilibrium molecular dynamics simulations at a series of temperatures and pressures, under a number of e/m field conditions and have investigated both thermal and athermal effects of these fields, compared with zero-field conditions. The influence of the effects of conditions on a number of properties are reported, including transport properties (diffusion coefficients), structural parameters (pair distribution functions), electrical properties (static dielectric constants, dipole relaxation times) are reported.