MOLECULAR SIMULATION OF SUPERCRITICAL WATER AND AQUEOUS-SOLUTIONS

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 studi es where available and to experimental measurements of ion pairing in the case of supercritical aqueous electrolyte solutions. Simulation re sults obtained on massively parallel supercomputers are used to evalua te size effects in the simulations and to speed up the CPU-time-consum ing polarizability component of the simulation.