Patent ID: 8660831

Claim:
A method of modeling at least one physical property of a mixture of at least two chemical species that includes at least one electrolyte dissolved in one or more solvents using a modeler, the method comprising the computer implemented steps of: a) generating an ionic charge density (sigma) profile and a molecular charge density (sigma) profile for each electrolyte and each solvent; b) using the generated sigma profiles, computing, using a computer, short range interactions including: i) calculating molecule-molecule interactions by using the molecular sigma profile of each electrolyte and each solvent; ii) calculating molecule-ion interactions by using the molecular sigma profile of each electrolyte and each solvent and the ionic sigma profile of each electrolyte and each solvent, and including repulsion and attraction energy terms; and iii) calculating ion-ion interactions by using the ionic sigma profiles of each electrolyte and each solvent, and including repulsion and attraction energy terms; c) calculating, using the computer, an activity coefficient for each respective cation and anion of each electrolyte and an activity coefficient for each solvent by combining a long-range interaction contribution with the computed short-range interaction contribution; d) using the calculated activity coefficients to compute, using the computer, at least one physical property of the mixture including any one of vapor pressure, solubility, boiling point, freezing point, octanol/water partition coefficient, mean ionic activity coefficient, osmotic coefficient, or a combination thereof; e) analyzing the computed physical property using the modeler, the analysis forming a model of the at least one physical property of the mixture; and f) outputting the formed model from the modeler to a computer display monitor.