TITLE AND SUBTITLE:
Computer Program for Calculation of Complex Chemical Equilibrium Compositions and Applications I. Analysis

AUTHOR(S):
Sanford Gordon and Bonnie J. McBride

REPORT DATE:
October 1994

FUNDING NUMBERS:
WU-505-62-52

PERFORMING ORGANIZATION NAME(S) AND ADDRESS(ES):
National Aeronautics and Space Administration
Lewis Research Center
Cleveland, Ohio 44135-3191

PERFORMING ORGANIZATION REPORT NUMBER:
E-8017

SPONSORING/MONITORING AGENCY NAME(S) AND ADDRESS(ES):
National Aeronautics and Space Administration
Washington, D.C. 20546-0001

REPORT TYPE AND DATES COVERED:
Reference Publication

SPONSORING/MONITORING AGENCY REPORT NUMBER:
NASA RP-1311

SUPPLEMENTARY NOTES:
Sanford Gordon, Sanford Gordon and Associates, Cleveland, Ohio, and Bonnie J. McBride, NASA Lewis Research Center. Responsible person, Bonnie J. McBride, organization code 2670, (216)433-5870.

ABSTRACT:
This report presents the latest in a number of versions of chemical equilibrium and applications programs developed at the NASA Lewis Research Center over more than 40 years. These programs have changed over the years to include additional features and improved calculation techniques and to take advantage of constantly improving computer capabilities. The minimizationoffreeenergy approach to chemical equilibrium calculations has been used in all versions of the program since 1967. The two principal purposes of this report are presented in two parts. The first purpose, which is accomplished here in part I, is to present in detail a number of topics of general interest in complex equilibrium calculations. These topics include mathematical analyses and techniques for obtaining chemical equilibrium; formulas for obtaining thermodynamic and transport mixture properties and thermodynamic derivatives; criteria for inclusion of condensed phases; calculations at a triple point; inclusion of ionized species; and various applications, such as constant-pressure or constantvolume combustion, rocket performance based on either a finite or infinitechamberarea model, shock wave calculations, and ChapmanJouguet detonations. The second purpose of this report, to facilitate the use of the computer code, is accomplished in part II, entitled "Users Manual and Program Description." Various aspects of the computer code are discussed, and a number of examples are given to illustrate its versatility.

SUBJECT TERMS:
Chemical equilibrium; Combustion products; Combustion temperatures; Computer program; Thermodynamic mixture properties; Thermal transport properties; Rocket performance

NUMBER OF PAGES:
61

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