The Chemical Kinetic Numerical Computation and Kinetic Model Parameters Estimating of Parallel Reactions with Different Reaction Orders

Abstract:

Abstract. Parallel reaction is a common reaction of chemical kinetics, and there are two types of parallel reactions according to the reaction orders equivalence: parallel reactions with same reaction orders and parallel reactions with different reaction orders. For the reason that the reaction orders are different, the chemical kinetic numerical computation and kinetic model parameters estimating of parallel reactions with different reaction orders is more complicated than parallel reactions with same reaction orders. In this paper, the 4th order Runge-Kutta method was employed to solve the numerical computation problems of complex ordinary differential equations, which was the chemical kinetic governing equations of parallel reactions with different reaction orders, and also, the Richardson extrapolation and Least Square Estimate were employed to estimate the kinetic model parameters of parallel reactions with different reaction orders. A C++ program has been processed to solve the problem and has been tested by an example of parallel reactions with different reaction orders.

• Periodical: Advanced Materials Research (Volumes 560-561)
• Pages: 1126-1132
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.560-561.1126
• Online since: August 2012
• Authors: Wei Zhong, Zhou Tian
• Keywords: C++ Programming, Chemical Reaction Kinetics, Least Square Estimate, Parallel Reactions with Different Reaction Orders, Richardson Extrapolation, Runge-Kutta Method

References

[1] X.Z. Huang: The Calculations and Computer Simulations for Chemicalkinetics (Beijing University of Chemical Technology, Beijing. 2004).

[2] C.X. Liu, Z.W. Li, C.L. Qin, Y.Q. Guo: Journal of Zhongzhou University. Vol. 3(1999), pp.72-73.

[3] Z. Guan, J.F. Lu: Basic of Numerical Analysis(Beijing Higher Education Press, Beijng. 2010).

[4] Wei Zhong, Zhou Tian: Proceedings of the 2nd International Conference on Multimedia Technology. Vol. 3(2011), p.1992-(1995).

[5] D.G. Han, P.L. Gao: Chemical Kinetic Basis(Peking University Press, Beijing. 2001).

[6] S.L. Xu: Programs of Common Algorithms(In C++ Language – 4th Edition) (Tsinghua University Press, Beijing. 2009).

[7] Q.Y. Jiang, W.X. Xing, J.X. Xie: College Mathematics Experiment (Tsinghua University Press, Beijing. 2008).