PSE: a Fortran program for modeling well-stirred reactors

Technical Report · Fri Jan 31 23:00:00 EST 1986

OSTI ID:6143546

Glarborg, P; Kee, R J; Grcar, J F; Miller, J A

In this report the set of algebraic equations describing the perfectly stirred reactor is described first. Then the time-dependent equations are presented; unlike the algebraic equations the transient equations can be solved without such a good initial estimate. A method to calculate the first-order sensitivity coefficients of the mass fractions and temperature with respect to the rate constants is also given. The PSR code is not a stand-alone program; it is designed to be run in conjunction with the CHEMKIN program, which handles the chemical reaction mechanism and the thermodynamic properties. In addition, it uses a modified version of the STANJAN program to provide the possibility of using equilibrium compositions as initial solution estimates. The structure of the code is described in this report, and instructions for setting up and using the code are given. Finally, an example problem is presented. 18 refs., 2 figs.

• Research Organization: Sandia National Labs., Livermore, CA (USA); Danmarks Tekniske Hoejskole, Lyngby. Lab. of Heating and Air Conditioning
• DOE Contract Number: AC04-76DR00789
• OSTI ID: 6143546
• Report Number(s): SAND-86-8209; ON: DE86007836
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400102* -- Chemical & Spectral Procedures
400103 -- Radiometric & Radiochemical Procedures-- (-1987)
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ALGORITHMS
CHEMICAL REACTORS
COMPUTER CODES
COMPUTERIZED SIMULATION
FORTRAN
ITERATIVE METHODS
MATHEMATICAL LOGIC
MATHEMATICAL MODELS
NEWTON METHOD
NUMERICAL SOLUTION
P CODES
PROGRAMMING LANGUAGES
SENSITIVITY ANALYSIS
SIMULATION