The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms
Citable URI:
http://hdl.handle.net/1721.1/7288
| Title: | The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms |
| Author: | Eisenberg, Michael A. |
| Issue Date: | 1991-05-01 |
| Abstract: | 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. |
| URI: | http://hdl.handle.net/1721.1/7288 |
| Other Identifiers: | AITR-1306 |
| Series/Report no.: | AITR-1306 |
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| Files | Size | Format |
|---|---|---|
| AITR-1306.pdf | 9.587Mb | application/pdf |
| AITR-1306.ps | 24.47Mb | application/postscript |
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