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A Monte Carlo simulation of chemical reactions
Authors:William D.C. Moebs
Affiliation:Department of Physics, Purdue Fort Wayne, Fort Wayne, Indiana, 46805 USA
Abstract:A computer-based algorithm to solve complex chemical rate equations is introduced. A simple Monte Carlo sampling method is used to generate chemical reactions in numbers proportional to reaction probabilities, and a second-order Runge-Kutta method is used to calculate time. The method is compared with a closed form mathematical solution for a simple chemical system, and it is compared with a numerical integration of the rate equations for a more complicated system.
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