THE NUMERICAL SOLUTION OF THE CHEMICAL EQUILIBRIUM PROBLEM

Abstract

In physical chemistry, the 'chemical equilibrium problem' is the problem of determining the distribution of chemical species that minimizes the free energy of a system while conserving the mass of each of the chemical elements. The reactions occurring within the chemical system may be quite complex. However, in a great number of cases, the mathematical statement of the problem can be simplified to a particular mathematical form (AD-605 316 and Dantzig and DeHaven, J. Chem. Phys. 36:2620-2627 (1962)) involving the minimization of a nonlinear objective function over a set of linear constraints. This Memorandum presents the numerical solution of the chemical equilibrium problem by describing methods for starting the solution when an initial estimate is not available, and for improving an initial estimate to make it feasible. It presents a firstorder method and a second-order method for solving the chemical equilibrium problem in the context of the linearlogarithmic programming problem (AD-407 547) and provides convergence criteria for the majority of problems of this type that are likely to be attempted.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1965
Accession Number
AD0609904

Entities

People

  • R. J. Clasen

Organizations

  • RAND Corporation

Tags

Communities of Interest

  • C4I
  • Materials and Manufacturing Processes
  • Weapons Technologies

DTIC Thesaurus Topics

  • Accuracy
  • Air Force
  • Algorithms
  • Chemical Elements
  • Chemical Equilibrium
  • Chemistry
  • Computations
  • Computer Programming
  • Equations
  • Errors
  • Linear Programming
  • Mathematical Models
  • Mathematical Programming
  • Numbers
  • Physical Chemistry
  • Sequences
  • Simultaneous Equations

Readers

  • Calculus or Mathematical Analysis
  • Combustion science or combustion engineering.
  • Operations Research