ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Molecular dynamics simulations are performed with a new ab initio argon–argon pair potential from the literature for pressures up to 1000 MPa and temperatures up to 600 K in the supercritical phase as well as for points in the liquid phase of argon. Many properties, such as the compression factor z, the pair distribution function g, the enthalpy H, the internal energy U, the molar heat capacities CV,m and CP,m, the speed of sound c, the adiabatic and isothermal compressibilities βS and βT, the thermal pressure coefficient γV, the self-diffusion coefficient D, the thermal conductivity λ, and the shear viscosity η are calculated and compared to experimental values. These comparisons together with comparisons from calculations of similar quality for condensed neon give hints of the influence of many-body interactions on different properties. Structural and transport properties, but also thermodynamical properties like heat capacities, compressibilities and sound velocities, are quite accurately described within this model even at high pressures and in the liquid phase. Therefore, the calculated values are expected to give reliable predictions in ranges where experimental data are not available and it may be concluded, that many-body interactions have little influence on these properties. However, pressure, internal energy and enthalpy, show increasing absolute deviations with higher density and are not well reproduced without the inclusion of many-body interactions. © 1995 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.469542
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