The Calculations And Computer Simulations For Chemical Kinetics

In this article, The common solution methods for the ordinary differential equation such as eigenvalue method, Laplace transform, method of intergrating factor and the applications of them in solving the reaction rate equations of the typical complex reactions (opposing reaction,parallel reaction,consecutive reaction and the combination of them ) were introduced . First of all, The concentration changes of the reactant and the product in the above three typical reactions were calculated and the processes of them were simulated ; Second of all, how long the concentration of the intermediate reached its maximum in the consecutive reaction and the influence of the temperature to the reaction rate of the complex reaction were studied, moreover, the optimal temperature of the following reactions: the opposing and exothermic reaction and the parallel reaction composed of more than three reactions were calculated. I took examples for the phenol nitration which led to the o-nitrophenol, m-nitrophenol, p-nitrophenol and calculated the optical temperature at which the reaction rate of p-nitrophenol formation was largest. In addition, I calculated the optical temperature for the oxidation of SO2 when the transformation rate is definite. In the end, I studied the application of the calculation on the complex chemical kinetics, moreoverï¼› I did the demonstration chart of SO2 sectionalized oxidation reactor by using Flash. and Authorware.In this article, the model of the complex chemical kinetics, related numerical calculation, computer science and multimedia technique were integrated. It successfully promoted the cross, penetration and complementation between different scientific realms.