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PSE: a Fortran program for modeling well-stirred reactors

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Abstract

In this report the set of algebraic equations describing the perfectly stirred reactor is described first. Then the time-dependent equations are presented; unlike the algebraic equations the transient equations can be solved without such a good initial estimate. A method to calculate the first-order sensitivity coefficients of the mass fractions and temperature with respect to the rate constants is also given. The PSR code is not a stand-alone program; it is designed to be run in conjunction with the CHEMKIN program, which handles the chemical reaction mechanism and the thermodynamic properties. In addition, it uses a modified version of the STANJAN program to provide the possibility of using equilibrium compositions as initial solution estimates. The structure of the code is described in this report, and instructions for setting up and using the code are given. Finally, an example problem is presented. 18 refs., 2 figs.
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