Computer Code for Complex Chemical Equilibrium Studies at Elevated Temperatures and Pressures.
Final rept. Aug 72-May 73,
NEW MEXICO UNIV ALBUQUERQUE
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Prediction of the chemical composition of reaction mixtures from pyrolysis reactions and combustion processes can be made through the use of thermodynamics. The chemical equilibrium section of a code for predicting rocket performance was modified for use on a CDC-6600 computer to calculate the chemical equilibrium composition of complex mixtures of hydrocarbons as a function of temperature and pressure. Ancilliary codes supplying the necessary thermodynamic information for the equilibrium calculation are included. Thermodynamic parameters of selected complex molecules up to and including substituted benzenes are included. Results for hydrogen and methane in air are reported. Modified author abstract
- Physical Chemistry
- Computer Programming and Software
- Combustion and Ignition