The kineticist's workbench: Qualitative/quantitative simulation of chemical reaction mechanisms

摘要

The Kineticist's Workbench is a program combining symbolic and numerical techniques, and intended to assist chemists in simulating, understanding, and analyzing chemical reaction mechanisms. This paper describes the three major modules that currently comprise the Workbench: a numerical simulation module; a graphical analysis module that uses mechanism structure to make predictions about behavior; and a qualitative analysis module that interprets the numerical results of simulation and produces qualitative descriptions of those results.