4. TITLE AND SUBTITLE 5. FUNDING NUMBERS The Kineticist's Workbench: Combining Symbolic and N0014-89-J-3202 Numerical Methods in the Simulation of Chemical Reaction Mechanisms

Distribution of this document is unlimited 13. ABSTRACT (Maximum 200 words) The Kineticist's Workbench is a program that expands the expressiveness of computer simulation: it combines symbolic and numerical techniques in simu-lating a particular class of complex systems--chemical reaction mechanisms. The Workbench assists chemists by predicting, generating, and interpret-ing numerical data. Prior to simulation, it analyzes a given mechanism to predict that mechanism's behavior; it then simulates the mechanism numeri-cally; and afterward, it interprets and summarizes the data that it has gener-ated. 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 (continued on back) 14. SUBJECT TERMS (key words) 15. NUMBER OF PAGES chemical kinetics 248 symbolic/numerical simulation 16. PRICE COD