Activities in Aqueous Solutions of the Alkali Halide Salts from Molecular Simulation

摘要: The activities of the alkali halide salts in aqueous solution are systematically investigated by molecular simulation salt solutions using a set ion models developed previous work our group combination with SPC/E water. Five cations and four anions considered (Li+, Na+, K+, Rb+, Cs+ F–, Cl–, Br–, I–). All 19 combinations these ions into that soluble water (only LiF is insoluble water). These were not adjusted to activity data so present results predictions. OPAS method, which employs virtual semipermeable membrane, used compute data. predictions compared experimental Although for larger mostly good observed, there important deviations several other systems. A multicriteria approach including model development presented.