PRACTICAL STOCHASTIC MODEL FOR CHEMICAL KINETICS

Química Nova

关键词: Stochastic Method;    Ehrenfest Urn Model;    Monte Carlo Method;    non-linear chemical reaction;   

DOI  :  10.5935/0100-4042.20150136

来源: DOAJ

【 摘 要 】

The Practical Stochastic Model is a simple and robust method to describe coupled chemical reactions. The connection between this stochastic method and a deterministic method was initially established to understand how the parameters and variables that describe the concentration in both methods were related. It was necessary to define two main concepts to make this connection: the filling of compartments or dilutions and the rate of reaction enhancement. The parameters, variables, and the time of the stochastic methods were scaled with the size of the compartment and were compared with a deterministic method. The deterministic approach was employed as an initial reference to achieve a consistent stochastic result. Finally, an independent robust stochastic method was obtained. This method could be compared with the Stochastic Simulation Algorithm developed by Gillespie, 1977. The Practical Stochastic Model produced absolute values that were essential to describe non-linear chemical reactions with a simple structure, and allowed for a correct description of the chemical kinetics.

【 授权许可】

Unknown