Solution of Complex Chemically Reacting Flows on MP Machines

J. N. Shadid, H. K. Moffat, A. G. Salinger, K. D. Devine, S. A. Hutchinson, G. L. Hennigan

Sandia National Laboratories
Albuquerque, New Mexico 87185


An understanding of the nonlinear interactions of momentum, heat, and mass transfer along with nonequilibrium chemical reactions is central to the design and optimization of chemical reactors and materials processing systems. Large changes in a system's response to a small change in operating conditions, problems with process scale-up, and unsteady dynamic behavior can all result form nonlinearity. An understanding of these interactions can be used to obtain stable operating parameters, improvements in design, and more reliable control systems.

Computational simulations can be used to obtain information about such systems. However these simulations require significant resources that are now only available on massively parallel (MP) computers. In this talk we will describe a new MP unstructured finite element reacting flow code, SALSA, which has been developed to simulate laminar variable-density reacting flow problems. This code is based on fully implicit time integration, an inexact Newton method with backtracking and advanced preconditioned Krylov solvers. This talk will provide a brief overview of important solution strategies along with preliminary results on the simulation of chemical vapor deposition (CVD) reactors for production of Silicon Carbide (SiC) and Gallium Arsenide (GaAs).