Computer Simulation in Chemical Kinetics

Numerical methods for modeling complex chemical reactions are being used to gain insight into the mechanisms of these systems as well as to provide a capability for predicting their behavior from a knowledge of elementary physical and chemical processes. The state of the art is reviewed, and some projections about likely future developments are made.

[1]  David Edelson,et al.  Sensitivity analysis of oscillating reactions. 1. The period of the Oregonator , 1981 .

[2]  Keith Miller,et al.  The moving finite element method: Applications to general partial differential equations with multiple large gradients☆ , 1981 .

[3]  D. Allara,et al.  A computational analysis of the alkane pyrolysis mechanism: Sensitivity analysis of individual reaction steps , 1980 .

[4]  Herschel Rabitz,et al.  The Green’s function method of sensitivity analysis in chemical kinetics , 1978 .

[5]  N. Schryer.  The state of the art in the numerical solution of time-varying partial differential equations , 1977 .

[6]  Daniel D. Warner,et al.  The numerical solution of the equations of chemical kinetics , 1977 .

[7]  D. Gillespie.  Exact Stochastic Simulation of Coupled Chemical Reactions , 1977 .

[8]  Richard F. Sincovec,et al.  Software for Nonlinear Partial Differential Equations , 1975, TOMS.

[9]  D. Allara,et al.  A computational modeling study of the low-temperature pyrolysis of n-alkanes; mechanisms of propane, n-butane, and n-pentane pyrolyses , 1975 .

[10]  R. M. Noyes,et al.  Mechanistic details of the Belousov–Zhabotinskii oscillations , 1975 .

[11]  L. A. Farrow,et al.  The steady‐state approximation: Fact or fiction? , 1974 .

[12]  J. M. Watt.  Numerical Initial Value Problems in Ordinary Differential Equations , 1972 .

[13]  C. W. Gear,et al.  The automatic integration of ordinary differential equations , 1971, Commun. ACM.

[14]  G. Dahlquist.  A special stability problem for linear multistep methods , 1963 .

[15]  C F Curtiss,et al.  Integration of Stiff Equations. , 1952, Proceedings of the National Academy of Sciences of the United States of America.

[16]  Norman L. Schryer,et al.  Modeling chemically reacting flow system-l. A cornparison of finite difference and finite element methods for one-dimensional reactive diffusion , 1978, Comput. Chem..

[17]  J. Turner,et al.  Discrete simulation methods for chemical kinetics , 1977 .

[18]  John H. Seinfeld,et al.  Air pollution: physical and chemical fundamentals , 1974 .