Nonlinear optimization applied to chemical-equilibrium problems
Technical Report
·
OSTI ID:6477750
The purpoe of this study was to investigate computational procedures for solving nonlinear complex chemical-equilibrium problems. Two problems were chosen. Problem 1 dealt with the methanation reaction and the water-gas shift reaction. Problem 2 dealt with three coal-gasification reactions, hydrogen and oxygen reacting with pure carbon. The problem solution is equilibrium composition at a given temperature and pressure. Each problem was posed in three different ways: (1) the K-value method solved by Newton's method; (2) minimization of Gibbs free energy as a constrained minimization problem with Lagrange multipliers using Newton's method to find the roots; and (3) minimization of the system Gibbs free energy as an unconstrained optimization problem, with constraints added as penalty functions. The function minimum was sought using a quasi-Newton method. Problem 1 was solved by Methods 1 and 2, but could not be solved by Method 3. Problem 2 was solved by Method 1 only if simplifying assumptions were made. Method 2 solved Problem 2 if the initial guess was close to the solution. Method 3 sometimes found an approximate solution to Problem 2. 2 figures, 3 tables.
- Research Organization:
- Los Alamos National Lab., NM (USA)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 6477750
- Report Number(s):
- LA-9670-MS; ON: DE83009631
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
01 COAL, LIGNITE, AND PEAT
010403 -- Coal & Coal Products-- Hydrogenation-- (-1987)
010404* -- Coal
Lignite
& Peat-- Gasification
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
CALCULATION METHODS
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
COAL GASIFICATION
DATA
ENERGY
EQUILIBRIUM
FREE ENTHALPY
FUNCTIONS
GASIFICATION
INFORMATION
ITERATIVE METHODS
KINETICS
LAGRANGIAN FUNCTION
METHANATION
NEWTON METHOD
NONLINEAR PROBLEMS
NUMERICAL DATA
OPTIMIZATION
PHYSICAL PROPERTIES
REACTION KINETICS
SHIFT PROCESSES
THEORETICAL DATA
THERMOCHEMICAL PROCESSES
THERMODYNAMIC PROPERTIES
010403 -- Coal & Coal Products-- Hydrogenation-- (-1987)
010404* -- Coal
Lignite
& Peat-- Gasification
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
CALCULATION METHODS
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
COAL GASIFICATION
DATA
ENERGY
EQUILIBRIUM
FREE ENTHALPY
FUNCTIONS
GASIFICATION
INFORMATION
ITERATIVE METHODS
KINETICS
LAGRANGIAN FUNCTION
METHANATION
NEWTON METHOD
NONLINEAR PROBLEMS
NUMERICAL DATA
OPTIMIZATION
PHYSICAL PROPERTIES
REACTION KINETICS
SHIFT PROCESSES
THEORETICAL DATA
THERMOCHEMICAL PROCESSES
THERMODYNAMIC PROPERTIES