Title page for ETD etd-595410211975510

Type of Document

Master's Thesis

Author

Negus, Charles H.

URN

etd-595410211975510

Title

An Interactive Chemical Equilibrium Solver for the Personal Computer

Degree

Master of Science

Department

Mechanical Engineering

Advisory Committee

Advisor Name	Title
Brown, Eugene F.
Dancey, Clinton L.
Pierce, Felix J.	Committee Chair

Keywords

free energy minimization
NASA-lewis CEC
chemical equilibrium
fortran
interactive
VTEC

Date of Defense

1997-02-20

Availability

unrestricted

Abstract

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.

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