Computer program calculates ideal gas thermodynamic properties for any species for which molecular constant data is available. Partial functions and derivatives from formulas based on statistical mechanics are provided by the program which is written in FORTRAN 4 and MAP

Gordon, S.

Mc Bride, B. J.

English

NASA Technical Reports Server

May 1968	 Brief 68-10025 
NASA TECH BRIEF 
NASA Tech Briefs are issued to summarize specific innovations derived from the U.S. space program, 
to encourage their commercial application. Copies are available to the public at 15 cents each 
from the Clearinghouse for Federal Scientific and Technical Information, Springfield, Virginia 22151. 
Computer Program for Calculation of Ideal Gas Thermodynamic Data 
The problem: 
To calculate ideal gas thermodynamic properties for 
any species for which molecular constant data are 
available. 
The solution: 
A computer program which calculates the required 
partition functions and derivatives from formulas 
based on statistical mechanics. 
How it's done: 
The program can perform any combination of the 
following: calculate thermodynamic functions (heat 
capacity, enthalpy, entropy, and free energy) for any 
set of I to 200 temperatures; fit the functions to 
empirical equations; and calculate, as a function of 
temperature, heats of formation and equilibrium 
constants from assigned reference elements and/or 
from these elements in their atomic gaseous state. 
The thermodynamic functions for ideal gases may 
be calculated from molecular constant data using 
any one of several partition function variations 
provided by the program. For monatomic gases, any 
one of three partition function cutoff techniques 
may be selected and electronic energy levels which are 
unobserved but predicted may be included by the 
program. For diatomic and polyatomic gases, it is 
possible to select any one of five partition functions 
which differ in the correction factors for nonrigid 
rotation, anharmonicity, and vibration-rotation 
interactions. Excited electronic states may also be 
included. 
For the purpose of additional processing, known 
thermodynamic functions for solids, liquids, or gases 
may be calculated from heat capacity equations or 
read from IBM cards
Notes: 
This program is written in Fortran IV and MAP 
for use on the IBM 7094 computer. The equations, 
the program, and some examples of input and out-
put are given in NASA Technical Note D-4097, 
Fortran IV Program for Calculation of Thermo-
dynamic Data, by Bonnie J. McBride and Sanford 
Gordon. 
An option is provided to punch cards containing 
least squares coefficients in the form required by 
the program described in NASA Technical Note 
D-1454, A General IBM 704 or 7090 Computer 
Program for Computation of Chemical Equilibrium 
Compositions, Rocket Performance, and Chapman-
Jouguet Detonations, by Frank J. Zeleznik and 
Sanford Gordon. 
Copies of the NASA Technical Notes are available 
from the Clearinghouse for Federal Scientific and 
Technical Information, Springfield, Virginia 22151; 
price: $3.00 each; microfiche $0.65 each. 
Thermodynamic data resulting from the program 
have applications in such fields as thermody-
namics, kinetics, and fluid dynamics. The data may 
be used, for example, in calculating combustion 
compositions, transport properties, propellant 
performance, detonation parameters, or shock tube 
parameters. 
Inquiries concerning this program may be directed 
to:
COSMIC 
Computer Center 
University of Georgia 
Athens, Georgia 30601 
Reference: B68-10025 (continued overleaf( 
This document was prepared under the sponsorship of the National 
Aeronautics and Space Administration. Neither the United States 
Government nor any person acting on behalf of the United States
Government assumes any liability resulting from the use of the 
information contained in this document, or warrants that such use 
will be free from privately owned rights.
https://ntrs.nasa.gov/search.jsp?R=19680000025 2020-03-12T05:41:24+00:00Z
Patent status: 
No patent action is contemplated by NASA. 
Source: Bonnie J. McBride and Sanford Gordon 
Lewis Research Center 
(LEW- 10254) 
Brief 68-10025	 Category 06


Computer program for calculation of ideal gas thermodynamic data

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