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1532results about "Chemical property prediction" patented technology

Multicellular metabolic models and methods

The invention provides a computer readable medium or media, having: (a) a first data structure relating a plurality of reactants to a plurality of reactions from a first cell, each of said reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (b) a second data structure relating a plurality of reactants to a plurality of reactions from a second cell, each of said reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (c) a third data structure relating a plurality of intra-system reactants to a plurality of intra-system reactions between said first and second cells, each of said intra-system reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (d) a constraint set for said plurality of reactions for said first, second and third data structures, and (e) commands for determining at least one flux distribution that minimizes or maximizes an objective function when said constraint set is applied to said first and second data structures, wherein said at least one flux distribution is predictive of a physiological function of said first and second cells. The first, second and third data structures also can include a plurality of data structures. Additionally provided is a method for predicting a physiological function of a multicellular organism. The method includes: (a) providing a first data structure relating a plurality of reactants to a plurality of reactions from a first cell, each of said reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (b) providing a second data structure relating a plurality of reactants to a plurality of reactions from a second cell, each of said reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (c) providing a third data structure relating a plurality of intra-system reactants to a plurality of intra-system reactions between said first and second cells, each of said intra-system reactions comprising a reactant identified as a substrate of the reaction, a reactant identified as a product of the reaction and a stoichiometric coefficient relating said substrate and said product; (d) providing a constraint set for said plurality of reactions for said first, second and third data structures; (e) providing an objective function, and (f) determining at least one flux distribution that minimizes or maximizes an objective function when said constraint set is applied to said first and second data structures, wherein said at least one flux distribution is predictive of a physiological function of said first and second cells.
Owner:GENOMATICA INC

Simulation method and device for predicting lithium-ion battery material electrochemical performance and equipment

The embodiment of the invention provides a simulation method and device for predicting lithium-ion battery material electrochemical performance and equipment. The simulation method comprises the stepsthat basic crystal structure parameters of an electrode material of a battery are acquired, and a crystal structure model of the electrode material is constructed; the crystal structure model is optimized, and optimal crystal structure parameters with minimum total energy are obtained; an optimal crystal is constructed according to the optimal crystal structure parameters; energy band calculationis performed on the optimal crystal, and an energy band, density of states and dynamic parameters of the optimal crystal are acquired; phonon spectrum calculation is performed on the optimal crystal,and thermodynamic parameters of the optimal crystal are acquired; a synthetic electrode material with the optimal crystal structure parameters is synthesized; the synthetic electrode material is adopted to construct a battery sample model, and dimension parameters of the battery are acquired; charge-discharge loop testing, battery surface temperature distribution testing and temperature rise curve testing are performed on the battery; an electrochemical-thermal coupling model of the battery is constructed; and the effectiveness of the electrochemical-thermal coupling model is verified.
Owner:CENT SOUTH UNIV
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