The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms

Title: en_US The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms
Creator: en_US Eisenberg, Michael A.
Date: 2004-10-22T20:15:57Z
Date Available: 2004-10-22T20:15:57Z
Date Issued: en_US 1991-05-01
Identifier: en_US AITR-1306
uri: http://hdl.handle.net/1721.1/7288
Abstract: en_US The Kineticist's Workbench is a program that simulates chemical reaction mechanisms 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 it has generated. In performing these tasks, the Workbench uses a variety of techniques: graph- theoretic algorithms (for analyzing mechanisms), traditional numerical simulation methods, and algorithms that examine simulation results and reinterpret them in qualitative terms. The Workbench thus serves as a prototype for a new class of scientific computational tools---tools that provide symbiotic collaborations between qualitative and quantitative methods.
Extent: 24477392 bytes; 9587886 bytes
Format: application/postscript; application/pdf
Language: en_US
Relation: en_US AITR-1306