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Symbolic and numerical computing for chemical kinetic reaction schemes
1995
Computers in physics
The idea of using a symbolic manipulator as the engine for analyzing chemical reactions is developed. With the reactions as the input, it is shown how to symbolically derive the governing differential equations for the concentration of each species, the conservation laws for the scheme, and certain steady states. It is also shown how to use the information derived symbolically to construct, and then execute, a numerical scheme for solving the problem. This is done by linking the symbolic
doi:10.1063/1.168555
fatcat:gkdcpfwoa5fhriv7ubklnvohmm