Method and apparatus for reducing chemical reaction mechanisms

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.

What is claimed: 
     
         1 . 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.   
     
     
         2 . The method of  claim 1 , further comprising:
 causing a reaction corresponding to a chemical reaction of the physical system to take place using the two or more chemical species based on the chemical reaction model.   
     
     
         3 . The method of  claim 1 , wherein the operation of grouping the two or more chemical species into one or more isomer groups further comprises:
 specifying an allowable difference of a thermodynamic property among one or more chemical species in a particular isomer group; and   dividing the particular isomer group into sub-groups if the allowable difference is exceeded.   
     
     
         4 . The method of  claim 1 , wherein the two or more chemical species are grouped into the one or more isomer groups based on one or more lumping rules. 
     
     
         5 . The method of  claim 4 , wherein the two or more chemical species are sorted based on molecular properties according to one of the one or more lumping rules. 
     
     
         6 . The method of  claim 4 , wherein at least one of the one or more lumping rules is predetermined. 
     
     
         7 . The method of  claim 1 , wherein representative isomer properties of an isomer group are calculated as a function of the relative contribution of each chemical species in the isomer group. 
     
     
         8 . The method of  claim 1 , wherein one of the mathematical equations is based on a rate value and an equilibrium value, and wherein the second chemical reaction model is generated based on adjusting the equilibrium value and the rate value for the particular one isomer group. 
     
     
         9 . The method of  claim 1 , wherein the second chemical reaction model includes fewer chemical species than the chemical reaction mode. 
     
     
         10 . 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. 
   
     
     
         11 . The apparatus of  claim 10 , wherein the apparatus further performs the step of:
 causing a reaction corresponding to a chemical process of the physical system to take place using the one or more chemical species based on the chemical reaction model.   
     
     
         12 . The apparatus of  claim 10 , wherein an allowable threshold is specified for differences of a thermodynamic property among one or more chemical species in a particular isomer group, wherein the operation of grouping the chemical species into one or more isomer groups further comprises:
 dividing the particular isomer group into sub-groups if the allowable difference is exceeded.   
     
     
         13 . The apparatus of  claim 10 , wherein the two or more chemical species are grouped into the one or more isomer groups based on one or more lumping rules. 
     
     
         14 . The apparatus of  claim 13 , wherein the two or more chemical species are sorted based on molecular properties according to one of the one or more lumping rules. 
     
     
         15 . The apparatus of  claim 13 , wherein at least one of the one or more lumping rules is predetermined. 
     
     
         16 . The apparatus of  claim 10 , wherein representative isomer properties are calculated as a function of the relative contribution of each chemical species in an isomer group. 
     
     
         17 . The apparatus of  claim 10 , wherein one of the mathematical equations is based a rate value and an equilibrium value, and wherein the second chemical reaction model is generated based on an adjustment of the equilibrium value and the rate value for the particular one isomer group. 
     
     
         18 . The apparatus of  claim 10 , wherein the second chemical reaction model includes fewer chemical species than the chemical reaction model. 
     
     
         19 . 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.   
     
     
         20 . The medium of  claim 19 , wherein the second chemical reaction model includes fewer chemical species than the chemical reaction model.