Patent ID: 7809540
Filing Date: 2010-10-05
Classification: G16C

Abstract:
1. 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) providing a computer programmed to serve as a modeler, the modeler during execution being formed of (i) a databank of molecular descriptors of known chemical species, and (ii) a calculator of molecular descriptors of unknown chemical species, the modeler being configured to be executable by a processor; b) determining a conceptual segment, instead of a molecular structural segment, for each of at least two chemical species in the mixture that includes at least one electrolyte dissolved in one or more solvents, the conceptual segment being determined from in-mixture behavior of the at least two chemical species, including for the at least one electrolyte, (i) identifying at least a conceptual electrolyte segment and any other conceptual segment as one of a hydrophobic segment, a hydrophilic segment, or a polar segment, wherein a representation of each electrolyte includes the conceptual electrolyte segment, and (ii) defining at least a segment number for the conceptual electrolyte segment, the segment number being based on experimental data and being one of carried in the databank of molecular descriptors of known chemical species or obtained using the calculator of molecular descriptors of unknown chemical species by best fit of experimental phase equilibrium data for binary systems of unknown chemical species and reference chemical species; c) providing the determined conceptual segment to the modeler, and in response the modeler using the determined conceptual segment to compute at least one physical property of the mixture including any one of activity coefficient, vapor pressure, solubility, boiling point, freezing point, octanol/water partition coefficient, or a combination thereof, d) analyzing the computed physical property using the modeler, wherein the analysis forms a model of the at least one physical property of the mixture; and e) outputting the formed model from the modeler to a computer display monitor.