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. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |
|