Accession Number:

ADA214678

Title:

Descriptive Simulation: Combining Symbolic and Numerical Methods in the Analysis of Chemical Reaction Mechanisms

Descriptive Note:

Memorandum rept.

Corporate Author:

MASSACHUSETTS INST OF TECH CAMBRIDGE ARTIFICIAL INTELLIGENCE LAB

Personal Author(s):

Report Date:

1989-09-01

Pagination or Media Count:

26.0

Abstract:

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.

Subject Categories:

  • Physical Chemistry
  • Computer Programming and Software

Distribution Statement:

APPROVED FOR PUBLIC RELEASE