CALCULATION OF TRANSPORT-PROPERTIES OF NEON IN THE LIQUID, SUPERCRITICAL, AND GASEOUS STATE BY MOLECULAR-DYNAMICS SIMULATIONS APPLYING AN ABINITIO PAIR POTENTIAL

Three transport properties, self-diffusion, thermal conductivity, and shear viscosity, have been calculated ab initio, i.e., without utilizing any experimental data. A two-particle potential energy curve, previously constructed from quantum chemical ab initio calculations including electron correlation, was applied in classical equilibrium molecular dynamics simulations. The transport properties were obtained from time correlation functions via the Green-Kubo relations. Deviations from experimental results, where available, are mostly only a few percent, seldom more than 10%, over a wide range of conditions, i.e., a pressure range of 0-1000 MPa and a temperature range of 26-600 K in different phases.