Method and apparatus for reducing chemical reaction mechanisms
AssigneeAnsys, Inc.
InventorsChitralkumar V. Naik, Cheng Wang
Life of this patent
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Abstract
Method and apparatus for reducing chemical reaction mechanisms are disclosed. A method comprises obtaining data for one or more chemical species in a chemical reaction model from a database, the database including properties of the one or more chemical species; grouping the chemical species in a chemical reaction model into one or more isomer groups according to molecular properties of the chemical species; assigning a representative isomer to at least one isomer group; replacing, in one or more chemical reaction equations of the chemical reaction model, one or more groups of chemical species with a corresponding representative isomer; and executing the chemical reaction model by an apparatus to determine results.
Claims20
A processor implemented method for a chemical reaction model of a physical system, the method comprising:
- obtaining data for two or more chemical species in a chemical reaction model for the physical system, wherein the chemical reaction model includes data representing reactions and the two or more chemical species based on mathematical equations in a chemical process, the chemical reaction model executable by an apparatus to determine results of chemical reactions of the physical system;
- grouping the two or more chemical species in the chemical reaction model into one or more isomer groups according to molecular properties of the two or more chemical species in the data;
- generating a second chemical reaction model based on the chemical reaction model, wherein the second chemical reaction model includes a particular one of the one or more isomer groups to represent a plurality of chemical species of the particular one isomer group;
- and
- executing the second chemical reaction model by the apparatus to determine the results-of the chemical reactions of the physical system without executing the chemical reaction model.
An apparatus for determining results of chemical reactions of a physical system, the apparatus comprising:
- at least one processor;
- and
- at least one memory including computer program code, the at least one memory and the computer program code configured to, with the at least one processor, cause the apparatus to perform:
- obtaining data for two or more chemical species in the chemical reaction model, wherein the chemical reaction model includes data representing reactions and the two or more chemical species based on mathematical equations in a chemical process, the chemical reaction model executable to determine the results for the physical system;
- grouping the two or more chemical species in the chemical reaction model into one or more isomer groups according to molecular properties of the two or more chemical species;
- generating a second chemical reaction model based on the chemical reaction model, wherein the second chemical reaction model includes a particular one of the one or more isomer groups to represent a plurality of chemical species of the particular one isomer group;
- and
- executing the second chemical reaction model to determine the results without executing the chemical reaction model.
A non-transitory computer-readable medium storing computer instructions that when executed by one or more processors cause the one or more processors to perform:
- obtaining data for two or more chemical species in a chemical reaction model for the physical system, wherein the chemical reaction model includes data representing reactions and the two or more chemical species based on mathematical equations in a chemical process, the chemical reaction model executable by an apparatus to determine results of chemical reactions of the physical system;
- grouping the two or more chemical species in the chemical reaction model into one or more isomer groups according to molecular properties of the two or more chemical species in the data;
- generating a second chemical reaction model based on the chemical reaction model, wherein the second chemical reaction model includes a particular one of the one or more isomer groups to represent a plurality of chemical species of the particular one isomer group;
- and
- executing the second chemical reaction model by the apparatus to determine the results-of the chemical reactions of the physical system without executing the chemical reaction model.
Dependencies are inferred from the claim text.