Descriptive Simulation: Combining Symbolic and Numerical Methods in the Analysis of Chemical Reaction Mechanisms
MASSACHUSETTS INST OF TECH CAMBRIDGE ARTIFICIAL INTELLIGENCE LAB
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The Kineticists Workbench is a computer program currently under development whose purpose is to help chemists understand, analyze, and simplify complex chemical reaction mechanisms. This paper discusses one module of the program that numerically simulates mechanisms and constructs qualitative descriptions of the simulation results. These descriptions are given in terms that are meaningful to the working chemist e.g., steady states, stable oscillations, and so on and the descriptions as well as the data structures used to construct them are accessible as input to other programs. Keywords Symbolic computation Chemical kinetics.
- Physical Chemistry
- Computer Programming and Software