Solving chemical equilibrium problems using nonlinear optimization. [NEWT]
This report describes a program that will solve general chemical equilibrium problems of the type found in synthetic fossil-fuel plants. The program described here will also solve chemical equilibrium problems that are associated with unit operations that are found in refineries and ammonia plants. The most common problem encountered involves finding the equilibrium composition of a mixture, given feed composition, and the desired equilibrium temperature and pressure. Another less common problem requires the computation of the equilibrium temperature as well as the equilibrium composition for an adiabatic or other nonisothermal reaction. A constrained multidimensional Newton's method is used to solve the common isothermal equilibrium problem. The nonisothermal problem is solved by nesting the same multidimensional Newton's method inside a one-dimensional Newton's method that iterates on temperature. The program allows a gas phase with up to 20 reacting gases and the possibility of one solid phase (graphitic carbon).
- Research Organization:
- Los Alamos National Lab., NM (USA)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 6683570
- Report Number(s):
- LA-10116-MS; ON: DE84015986
- Resource Relation:
- Other Information: Portions are illegible in microfiche products. Original copy available until stock is exhausted
- Country of Publication:
- United States
- Language:
- English
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