Patent ID: 9727672
Date: 2017-08-08
CPC Classifications: G06F,G16C

Claim:
1. A method for modeling to model reaction and transport of gases and liquid comprising: identifying a set of tracking variables that completely define the state of the nanostructured material; identifying a set of output variables that completely define the impact of the nanostructured substrate at the reactor scale; computing, via a processor of a computer, the set of output variables as a function of the set of tracking variables to generate a functional relationship between the set of tracking variables and the set of output variables; storing the functional relationship between the tracking and the output variables both as a data structure in a memory of the computer; solving the reactive transport at a reactor scale of the reacting species and the tracking variables using an iterative method; and determining, via the processor, the value of the output variables from the tracking variables using the functional relationship between them stored in the memory for every discretized region of the reactor-scale model interacting with the nanostructured material and for all iteration steps.