The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms
Abstract
The Kineticist's Workbench is a program that expands the expressiveness of computer simulation: it combines symbolic and numerical techniques in simulating a particular class of complex systems-chemical reaction mechanisms. The Workbench assists chemists by predicting, generating, and interpreting numerical data. Prior to simulation, it analyzes a given mechanism to predict that mechanism's behavior; it then simulates the mechanism numerically; and afterward, it interprets and summarizes the data that it has generated. In performing these tasks, the Workbench brings to bear a wide variety of techniques: graph-theoretic algorithms (for the analysis of mechanisms), traditional numerical simulation methods, and algorithms that examine the simulation results and reinterpret them in qualitative terms. Moreover, the Workbench can use symbolic procedures to help guide or simplify the task of numerical simulation; and it can sometimes use its summary of numerical results to suggest additional numerical analysis. Thus, it serves as a prototype for a new class of scientific computational tools-tools that provide symbiotic collaborations between qualitative and quantitative methods.... Chemical kinetics, symbolic/numerical simulation.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 01, 1991
- Accession Number
- ADA259439
Entities
People
- Michael A. Eisenberg
Organizations
- Massachusetts Institute of Technology