New Simulation Method for the Efficient Calculation of Benchmarks for Detonation Products Equations of State.

摘要

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.