Final Report for Grant DE-FG05-94ER14421 Period 11/1/2001-10/31/2002 Molecular Modeling and Simulation of Aqueous Electrolyte Systems

Our proposal focused on the following research areas: (1) Development of intermolecular potentials for water and aqueous solutions; (2) Molecular-based study of polymorphic phase transitions and growth of nanocrystalline aggregates in hydrothermal solutions; (3) Molecular simulation of ion-pairing in high-temperature high-pressure electrolyte solutions; and (4) SAFT equation of state modeling of supercritical aqueous solutions - (a) Solubility of alkanes in supercritical water, and (b) Ion speciation in ambient and supercritical aqueous solutions We have made progress in all four areas, details of which are described in the paper. Before doing so, however, we reflect on some of the significant changes impacting the research program during the past year