GENERAL FORMULATION AND NUMERICAL SOLUTION OF REACTION RATE PROBLEMS,

Abstract

A scheme for constructing the rate equations for a general chemical reaction mechanism consisting of any number of elementary equations and chemical species was devised. The elementary reaction equations do not require special coding and can be written in terms of their chemical symbols. The construction of the rate equations and their solution using the fourth order Runge-Kutta method were programmed for the CDC-6400 computer. The equations can be solved for the following conditions: Isothermal constant volume; isothermal constant pressure; specified temperature and pressure variaton; adiabatic constant volume; adiabatic constant pressure; adiabatic with specified pressure variation. The adiabatic cases can be modified by allowing heat transfer. A description of the computer program and sample calculations are presented. (Author)

Document Details

Document Type
Technical Report
Publication Date
Jun 01, 1968
Accession Number
AD0680043

Entities

People

  • Peteris Purgalis
  • Robert F. Sawyer

Organizations

  • University of California, Berkeley

Tags

DTIC Thesaurus Topics

  • Chemical Reaction Properties
  • Chemical Reactions
  • Computer Programming
  • Computer Programs
  • Computers
  • Equations
  • Heat Transfer
  • Reaction Mechanisms
  • Runge Kutta Method

Readers

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