System and method for graphically creating models for simulating systems of reacting species

Abstract

A system and method for generating a model for simulating systems of reacting species includes receiving reaction formulas, determining a reaction rate expression for the received reaction formulas, and generating a model for simulating systems of reacting species using the received reaction formulas and the determined reaction rate expressions. The reaction list is pruned to deactivate one or more reactions based on one or more criteria. Using a graphical user interface, the reaction formulas may be received, the generated model may be displayed, the determined reaction rate expression may be modified, the generated reaction list may be displayed, and the generated species list may be displayed. An output based on the generated model may be displayed that includes the composition and temperature dependence of the system of reacting species. Material and energy balances may be generated for the reacting species as input to a solver of partial differential equations.

1 - 60 . (canceled) 
     
     
         61 . A method executed in a computer system including one or more processors and one or more computer-readable memory devices, the method comprising:
 generating, via at least one of the one or more processors, a model for simulating one or more systems of reacting species, the generating including the acts of:
 maintaining a list of reaction formulas stored as one or more editable expressions on at least one of the one or more computer-readable memory devices, 
 maintaining a mass balance for one or more of the reaction formulas in the list of reaction formulas, the mass balances stored on at least one of the one or more computer readable memory devices, 
 pruning the list of reaction formulas, the pruning including deactivating one or more reactions associated with the list of reaction formulas, the pruning based on one or more criteria, and 
 automatically updating the mass balances describing the system of reacting species, the updating based at least in part on a deactivated reaction; and 
   transmitting representations of the updated mass balances to an interface, the acts of generating the model being implemented prior to transmitting the representations to the interface.   
     
     
         62 . The method of  claim 61 , wherein the interface is a graphical user interface, and the method further comprising displaying representations of updated mass balances in the graphical user interface. 
     
     
         63 . The method of  claim 61 , wherein generating the model further includes the act of determining at least one thermodynamic property of at least one reaction in the list of reaction formulas. 
     
     
         64 . The method of  claim 61 , wherein generating the model further includes the act of determining at least one kinetic property of at least one reaction in the list of reaction formulas. 
     
     
         65 . The method of  claim 61 , wherein generating the model further includes the acts of:
 maintaining an energy balance for one or more of the reaction formulas in the list of reaction formulas; and   automatically updating the one or more energy balances describing the system of reacting species, the updating based at least in part on a deactivated reaction.   
     
     
         66 . The method of  claim 61 , wherein the pruning is at least partially based on a user-selected deactivation of at least one of the one or more reactions, the user-selected deactivation received via a graphical user interface. 
     
     
         67 . The method of  claim 61 , wherein the pruning is based on one or more threshold criteria. 
     
     
         68 . The method of  claim 61 , wherein generating the model further includes the acts of:
 estimating a reaction rate for at least one reaction formula in the list of reaction formulas;   selecting one of the estimated reaction rates as a measuring rate;   comparing each of the estimated reaction rates to the measuring rate to determine a relative reaction rate for each reaction formula in the list of reaction formulas;   determining at least one of the one or more criteria based on one or more calculated relative reaction rates.   
     
     
         69 . The method of  claim 61 , further comprising displaying an output based on the updated mass balances describing the system of reacting species, wherein the displayed output includes composition dependence and temperature dependence associated with the system of reacting species. 
     
     
         70 . The method of  claim 61 , wherein the representations are configured as input data for a solver of partial differential equations. 
     
     
         71 . A method executed in a computer system including one or more processors and one or more memory devices, the method comprising:
 generating, via at least one of the one or more processors, a model for simulating one or more systems of reacting species, the generating including the acts of:
 maintaining a list of reaction formulas and a list of species stored as one or more editable expressions on at least one of the one or more memory devices, 
 maintaining a mass balance for one or more of the reaction formulas in the list of reaction formulas, the mass balances stored on at least one of the one or more memory devices, 
 pruning the list of reaction formulas, the pruning including deactivating one or more reactions associated with the list of reaction formulas, the pruning based on one or more criteria, 
 automatically updating the list of species by removing species that are no longer part of any reaction in the list of reaction formulas, and 
 automatically updating the mass balances describing the system of reacting species, the updating based at least in part on a removed species; and 
   transmitting representations of the updated mass balances to an interface, the acts of generating the model being implemented prior to transmitting the representations to the interface.   
     
     
         72 . The method of  claim 71 , wherein the interface is a graphical user interface, and the method further comprising displaying the list of species in the graphical user interface. 
     
     
         73 . The method of  claim 71 , wherein generating the model further includes the act of determining at least one thermodynamic property for one or more species in the list of species. 
     
     
         74 . The method of  claim 71 , wherein generating the model further includes the act of determining at least one transport property for one or more species in the list of species. 
     
     
         75 . The method of  claim 71 , wherein generating the model further includes the act of eliminating at least one time dependent term for at least one species at steady-state. 
     
     
         76 . The method of  claim 71 , wherein generating the model further includes the act of eliminating at least one concentration for at least one species at constant concentration. 
     
     
         77 . The method of  claim 71 , wherein generating the model further includes the acts of:
 maintaining an energy balance for one or more of the reaction formulas in the list of reaction formulas; and   automatically updating the one or more energy balances describing the system of reacting species, the updating based at least in part on a removed species.   
     
     
         78 . The method of  claim 71 , wherein the pruning is based on a user-selected deactivation of at least one of the one or more reactions, the user-selected deactivation received via a graphical user interface. 
     
     
         79 . The method of  claim 77 , further comprising displaying an output based on the updated mass balances and energy balances describing the system of reacting species, wherein the displayed output includes composition dependence and temperature dependence associated with the system of reacting species. 
     
     
         80 . The method of  claim 71 , wherein the representations are configured as input data for a solver of partial differential equations. 
     
     
         81 . The method of  claim 71 , wherein the generating the model further includes the acts of:
 using a concentration of one species from the list of species as a measuring concentration;   comparing a concentration of at least one species in the list of species to the measuring concentration to calculate a relative concentration for each of the species in the species list;   establishing at least one of the one or more criteria based on the calculated relative concentrations.   
     
     
         82 . A computer system including one or more processors for creating a model for simulating systems of reacting species, the system comprising:
 an interface configured to receive user input for initiating instructions for generating the model for simulating systems of reacting species;   an output interface configured to output data associated with a generated model; and   one or more memory devices storing executable instructions, the executable instructions operative to cause at least one of the one or more processors to perform, upon execution, acts comprising generating the model for simulating one or more systems of reacting species, the acts including:
 maintaining a list of reaction formulas stored as one or more editable expressions, 
 maintaining a mass balance for one or more of the reaction formulas in the list of reaction formulas, 
 pruning the list of reaction formulas, the pruning including deactivating one or more reactions associated with the list of reaction formulas, and 
 automatically updating the mass balances describing the system of reacting species, the updating based at least in part on a deactivated reaction, wherein representations of the updated mass balance are configured as input data for a differential equation solver. 
   
     
     
         83 . The method of  claim 82 , wherein generating the model further includes the act of displaying the list of reaction formulas in a graphical user interface. 
     
     
         84 . The method of  claim 82 , wherein generating the model further includes the acts of:
 maintaining an energy balance for one or more of the reaction formulas in the list of reaction formulas; and   automatically updating the one or more energy balances describing the system of reacting species, the updating based at least in part on a deactivated reaction.   
     
     
         85 . The method of  claim 82 , wherein the pruning is based on a user-selected deactivation of at least one of the one or more reactions, the user-selected deactivation received via a graphical user interface.