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.

Descriptive Simulation: Combining Symbolic and Numerical Methods in the Analysis of Chemical Reaction Mechanisms

The Kineticist's Workbench is a computer program currently under development whose purpose is to help chemists understand, analyze, and simplify complex chemical reaction mechanisms. This paper discusses one module of the program that numerically simulates mechanisms and constructs qualitative descriptions of the simulation results. These descriptions are given in terms that are meaningful to the working chemist (e.g., steady states, stable oscillations, and so on); and the descriptions (as well as the data structures used to construct them) are accessible as input to other programs.

Parallel Simulation of Subsonic Fluid Dynamics on a Cluster of Workstations

An effective approach of simulating fluid dynamics on a cluster of non- dedicated workstations is presented. The approach uses local interaction algorithms, small communication capacity, and automatic migration of parallel processes from busy hosts to free hosts. The approach is well- suited for simulating subsonic flow problems which involve both hydrodynamics and acoustic waves; for example, the flow of air inside wind musical instruments. Typical simulations achieve $80\\%$ parallel efficiency (speedup/processors) using 20 HP-Apollo workstations. Detailed measurements of the parallel efficiency of 2D and 3D simulations are presented, and a theoretical model of efficiency is developed which fits closely the measurements. Two numerical methods of fluid dynamics are tested: explicit finite differences, and the lattice Boltzmann method.

Comparison Between Subsonic Flow Simulation and Physical Measurements of Flue Pipes

Direct simulations of wind musical instruments using the compressible Navier Stokes equations have recently become possible through the use of parallel computing and through developments in numerical methods. As a first demonstration, the flow of air and the generation of musical tones inside a soprano recorder are simulated numerically. In addition, physical measurements are made of the acoustic signal generated by the recorder at different blowing speeds. The comparison between simulated and physically measured behavior is encouraging and points towards ways of improving the simulations.