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DY: Dynamik und Statistische Physik

DY 19: Poster II

DY 19.60: Poster

Donnerstag, 20. März 1997, 09:30–12:30, Z

Application of Gibbs-Ensemble Molecular Dynamics to the Phase Behavior of a Lennard-Jones System — •T. Bast, M. Kotelyanskii, and R. Hentschke — Max-Planck-Institut für Polymerforschung, Postfach 3148, 55021 Mainz

We present the results of a Gibbs-Ensemble molecular dynamics simulation of a Lennard-Jones system. Our main objective is to test this novel particle exchange simulation technique at high densities. Here we study the liquid-solid and, in addition, the liquid-gas coexistence in the temperature region from T=0.8 to T =1.5. The pair correlation functions in the coexisting phases are calculated allowing to compare the gas, the liquid, and the solid structures along the boundaries of the coexistence regions. We also determine the self-diffusion coefficients for the liquid and the gas phase at coexistence, and we present the complete ρ,T-phase diagram above the triple point.