Supercritical Argon

argon-correlation  Ar-correlation-Fourier

A nearly classical fluid, supercritical Argon at T=183 K and a density of 1.15 g/cc was modeled using a simulation box of 108 atoms interacting through Lennard-Jones potentials with periodic boundary conditions. The real part of the FBSD result is in reasonably good agreement with the classical result, but there is a non-negligible imaginary part. The latter leads to a notable asymmetry of the frequency-dependent transport coeeficient.

Related Articles:

J. Kegerreis, A. Nakayama and N. Makri, “Complex-time velocity autocorrelation functions for Lennard-Jones fluids with quantum pair-product propagators”, J. Chem. Phys. 128, 184509 (2008).

N. Makri, A. Nakayama and N. J. Wright, “Forward-backward semiclassical simulation of dynamical properties in liquids”, J. Theor. Comp. Chem. 3, 391-417 (2004).

N. J. Wright and N. Makri, “Phase space features and statistical aspects of forward-backward semiclassical dynamics”, J. Phys. Chem. B 108, 6816-6825 (2004).

N. J. Wright and N. Makri, “Forward-backward semiclassical dynamics for condensed phase time correlation functions”, J. Chem. Phys. 119, 1634-1642 (2003).