Molecular simulation of supercritical water and aqueous solutions

Abstract

We describe molecular dynamics simulations of supercritical water and supercritical aqueous solutions using simple non-polarizable models of water and a new polarizable model for water developed by our research group. We compare the simulation results to neutron diffraction studies where available and to experimental measurements of ion pairing in the case of supercritical aqueous electrolyte solutions. Simulation results obtained on massively parallel supercomputers are used to evaluate size effects in the simulations and to speed up the CPU-time-consuming polarizability component of the simulation.