5 years ago

Simulating Chemical Kinetics Without Differential Equations: A Quantitative Theory Based on Chemical Pathways

Simulating Chemical Kinetics Without Differential Equations: A Quantitative Theory Based on Chemical Pathways
Shirong Bai, Rex T. Skodje
A new approach is presented for simulating the time-evolution of chemically reactive systems. This method provides an alternative to conventional modeling of mass-action kinetics that involves solving differential equations for the species concentrations. The method presented here avoids the need to solve the rate equations by switching to a representation based on chemical pathways. In the Sum Over Histories Representation (or SOHR) method, any time-dependent kinetic observable, such as concentration, is written as a linear combination of probabilities for chemical pathways leading to a desired outcome. In this work, an iterative method is introduced that allows the time-dependent pathway probabilities to be generated from a knowledge of the elementary rate coefficients, thus avoiding the pitfalls involved in solving the differential equations of kinetics. The method is successfully applied to the model Lotka–Volterra system and to a realistic H2 combustion model.

Publisher URL: http://dx.doi.org/10.1021/acs.jpclett.7b01760

DOI: 10.1021/acs.jpclett.7b01760

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