Introducing the Stochastic Simulation of Chemical Reactions: Using the Gillespie Algorithm and MATLAB

Authors

  • Joaquín Martinez-Urreaga Universidad Politecnica de Madrid
  • José Mira Universidad Politecnica de Madrid
  • Camino Gonzáles-Fernández Universidad Politecnica de Madrid

Abstract

This paper illustrates the numerical (stochastic and deterministic) simulation of the AB equilibrium process as a suitable tool for introducing the stochastic modeling of chemical reactions. The Gillespie algorithm was selected for the stochastic simulation. Students can develop their own MATLAB programs to simulate the process and then use the results to discover the main differences between the stochastic and deterministic simulation. Two free commercial simulation programs are also proposed as an auxiliary tool for extending the stochastic simulation to other reactions.

Author Biographies

Joaquín Martinez-Urreaga, Universidad Politecnica de Madrid

Joaquín Martinez Urreaga is Associate Professor in the Department of Industrial Chemical Engineering at the Universidad Politecnica de Madrid. Spain. He received his MSc (1982) and PhD (1988) from the Universidad de Zaragoza (Spain). His current fields of interest include teaching chemistry and research on interfaces and degradation in materials.

José Mira, Universidad Politecnica de Madrid

José Mira obtained a Masters Degree in Engineering in 1986 and in 1995 a PhD in Applied Statistics. both from the  Universidad Politecnica de Madrid. He is presently an Associate Professor at that University

Camino Gonzáles-Fernández, Universidad Politecnica de Madrid

Camino Gonzáles-Fernández obtained her degree in Nuclear Engineering in 1987 and her PhD in 1993. both from the Universidad Politecnica de Madrid. She is Associate Professor in the Department of Statistics at the Universidad Politecnica de Madrid. Her current fields of interest include teaching and research on applied statistics.

Downloads

Published

2003-01-01

Issue

Vol. 37 No. 1 (2003): Winter 2003

Section

Manuscripts