Modeling and simulation of multispecies reaction/diffusion transients

Conference · Tue Oct 31 23:00:00 EST 1989

OSTI ID:5218751

Hindmarsh, A. C. ^[1]; Johnson, S. H. ^[2]

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1. Lawrence Livermore National Lab., CA (USA)
2. Lehigh Univ., Bethlehem, PA (USA)

Prior to the work described here, numerical dynamic simulation of reactions and diffusive transport of fluid species in porous solids was confined to diffusion-limited cases, rate-limited cases and a few reduced complexity, nondimensionalized, isothermal models with equimolar counter-diffusion and relatively small values of reaction modulus. In 1983-1985, the authors showed that reformulation and discretization by the numerical method of lines for solution by a general-purpose ODE solver permitted economical simulations over the full range of behavior. In 1988, the authors published a study of the forms the model could take and the appropriate solution techniques for the temperature dependent, nonzero net flux, reversible, dimensional systems and released a code, MSRS, for such multispecies problems. In this paper, the authors summarize the studies of formulation/solver tradeoffs and discuss the issues of ODE versus DAE systems, equation set index, consistency of initial conditions, occurrence of fast initial numerical transients and numerical error suppression. Examples include a nine fluid/ten solid/fifteen reaction simulation of a spherical oil-shale particle undergoing in-situ retorting. Features include time-dependent boundary conditions and Arrhenius rates of reaction. Comparisons with EMCD and isothermal simulations are included. 7 refs., 2 figs., 3 tabs.

• Research Organization: Lawrence Livermore National Lab., CA (USA)
• Sponsoring Organization: DOE/DP
• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5218751
• Report Number(s): UCRL-102327; CONF-891113--10; ON: DE90005189
• Country of Publication: United States
• Language: English

Related Subjects

640410* -- Fluid Physics-- General Fluid Dynamics
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
COMPUTERIZED SIMULATION
DIFFERENTIAL EQUATIONS
DIFFUSION
EQUATIONS
FLOW MODELS
FLUID FLOW
MATERIALS
MATHEMATICAL MODELS
NUMERICAL SOLUTION
POROUS MATERIALS
SIMULATION
TEMPERATURE EFFECTS
TRANSIENTS