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 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.

Causes and Effects of Chaos

Most of the recent literature on chaos and nonlinear dynamics is written either for popular science magazine readers or for advanced mathematicians. This paper gives a broad introduction to this interesting and rapidly growing field at a level that is between the two. The graphical and analytical tools used in the literature are explained and demonstrated, the rudiments of the current theory are outlined and that theory is discussed in the context of several examples: an electronic circuit, a chemical reaction and a system of satellites in the solar system.