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

Abstract

The Kineticist's 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.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 1989
Accession Number
ADA214678

Entities

People

  • Michael Eisenberg

Organizations

  • Massachusetts Institute of Technology

Tags

Communities of Interest

  • Air Platforms
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Boundaries
  • Chemical Kinetics
  • Chemical Reaction Properties
  • Chemical Reactions
  • Computational Science
  • Computer Programs
  • Computers
  • Differential Equations
  • Equations
  • Mathematical Models
  • Reaction Mechanisms
  • Simulations
  • Steady State

Readers

  • Computer Science.
  • Control Systems Engineering.
  • Organic Chemistry