CHEMEQ2: A Solver for the Stiff Ordinary Differential Equations of Chemical Kinetics

Abstract

This report describes and documents the subroutine CHEMEQ2, used to integrate stiff ordinary differential equations arising from reaction kinetics. This is a second generation improvement of CHEMEQ using a new quasi-steady-state predictor-corrector method that is A-stable for linear equations and second-order accurate. A single integration method can now be used for all species, regardless of the timescales of the individual equations. Start-up costs and memory requirements are low, so CHEMEQ2 is ideal for multi-dimensional reacting-flow simulations which require the solution of a process-split, initial-value problem in every computational cell for every global timestep. The algorithm, its implementation, the FORTRAN code, the internal variables and the argument lists are presented, along with several test problem results.

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Document Details

Document Type
Technical Report
Publication Date
Jul 27, 2001
Accession Number
ADA392490

Entities

People

  • David R. Mott
  • Elaine Oran

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Algorithms
  • Chemical Kinetics
  • Chemical Reactions
  • Chemistry
  • Computational Fluid Dynamics
  • Computational Science
  • Computers
  • Differential Equations
  • Dynamics
  • Equations
  • Error Analysis
  • Fluid Dynamics
  • Kinetics
  • Rate Of Formation
  • Simulations
  • Standards
  • Steady State

Readers

  • Combustion science or combustion engineering.
  • Finite Element Method (FEM) for solving Partial Differential Equations (PDEs)