The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms
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 af...
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| Language: | en_US |
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2004
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| Online Access: | http://hdl.handle.net/1721.1/7288 |
| _version_ | 1811087093052473344 |
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| author | Eisenberg, Michael A. |
| author_facet | Eisenberg, Michael A. |
| author_sort | Eisenberg, Michael A. |
| collection | MIT |
| description | 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. |
| first_indexed | 2024-09-23T13:39:21Z |
| id | mit-1721.1/7288 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T13:39:21Z |
| publishDate | 2004 |
| record_format | dspace |
| spelling | mit-1721.1/72882019-04-14T06:54:10Z The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms Eisenberg, Michael A. 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. 2004-10-22T20:15:57Z 2004-10-22T20:15:57Z 1991-05-01 AITR-1306 http://hdl.handle.net/1721.1/7288 en_US AITR-1306 24477392 bytes 9587886 bytes application/postscript application/pdf application/postscript application/pdf |
| spellingShingle | Eisenberg, Michael A. The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms |
| title | The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms |
| title_full | The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms |
| title_fullStr | The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms |
| title_full_unstemmed | The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms |
| title_short | The Kineticist's Workbench: Combining Symbolic and Numerical Methods in the Simulation of Chemical Reaction Mechanisms |
| title_sort | kineticist s workbench combining symbolic and numerical methods in the simulation of chemical reaction mechanisms |
| url | http://hdl.handle.net/1721.1/7288 |
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