Scholarly Communications Project

An Interactive Chemical Equilibrium Solver for the Personal Computer


Charles H. Negus

Master's Thesis submitted to the Faculty of the Virginia Tech in partial fulfillment of the requirements for the degree of



Mechanical Engineering


Dr. Felix J. Pierce, Chair
Dr. Clint L. Dancey
Dr. Eugene F. Brown

February 20, 1997
Blacksburg, Virginia


AN INTERACTIVE CHEMICAL EQUILIBRIUM SOLVER FOR THE PERSONAL COMPUTER Charles Hugh Negus Felix J. Pierce, Chairman Mechanical Engineering The Virginia Tech Equilibrium Chemistry (VTEC) code is a keyboard interactive, user friendly, chemical equilibrium solver for use on a personal computer. The code is particularly suitable for a teaching / learning environment. For a set of reactants at a defined thermodynamic state given by a user, the program will select all species in the JANAF thermochemical database which could exist in the products. The program will then calculate equilibrium composition, flame temperature, and other thermodynamic properties for many common cases. Examples in this thesis show VTEC’s ability to predict chemical equilibrium compositions and flame temperature for selected reactions, and demonstrate how VTEC can substitute for and aid in the design of lab experiments, and identify trends in parametric studies. The 1976 NASA Lewis Chemical Equilibrium Code (CEC76) from which VTEC has been adapted uses Lagrangian multipliers to minimize free energy. CEC76 was written for mainframe computer use. Later versions of CEC76, adapted for personal computer use are available for a fee and have a very minimal user interface.

List of attached files

File NameSize (Bytes)
APC-_E.DOC54,784 Bytes
APC__EDO.PDF40,347 Bytes
APP-B_E_DOC.pdf178,037 Bytes
CH1-3_E_DOC.pdf48,922 Bytes
CH4_E_DOC.pdf49,057 Bytes
CH5-7_E_DOC.pdf76,147 Bytes
III-_E_DOC.pdf16,909 Bytes
TITLE_E_DOC.pdf6,570 Bytes

The author grants to Virginia Tech or its agents the right to archive and display their thesis or dissertation in whole or in part in the University Libraries in all forms of media, now or hereafter known. The author retains all proprietary rights, such as patent rights. The author also retains the right to use in future works (such as articles or books) all or part of this thesis or dissertation.
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