Method and apparatus for reducing chemical reaction mechanisms

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.