A new simulation method for the efficient calculation of benchmarks for detonation products equations of state

Conference · Sun Jan 01 04:00:00 EST 1989

OSTI ID:5523469

Shaw, M S ^[1]

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1. Los Alamos National Lab., NM (USA)

A new variation on the Monte Carlo method is presented here in the context of its potential impact on the development of detonation products equations of state (EOS). The configurational density of states and other quantities are determined for a nonstandard reference simulation. Then the EOS for a linear combinations of potentials is evaluated through a density of states transformation at arbitrary densities and temperatures in the fluid range. The computer time required for the EOS calculation (including free energies) is negligible once the reference simulation is made. The EOS over the entire fluid regime for a Lennard-Jones fluid (including the location of the gas/liquid equilibrium phase line) is calculated. Preliminary results on the extension of the method to the exponential-six potential are presented. The efficient calculation of benchmarks over the very large parameter space of relevance to detonation products EOS may now be possible. 15 refs., 12 figs.

• Research Organization: Los Alamos National Lab., NM (USA)
• Sponsoring Organization: DOE/DP
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 5523469
• Report Number(s): LA-UR-89-3060; CONF-890811--32; ON: DE90001837
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BENCHMARKS
CHEMICAL REACTION YIELD
DETONATIONS
EQUATIONS
EQUATIONS OF STATE
EQUILIBRIUM
MONTE CARLO METHOD
THERMODYNAMICS
YIELDS