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Article Dans Une Revue Molecular Physics Année : 2011

Bounded Soft-sphere fluids by Molecular Dynamics and Integral Equation Techniques

G.. Rickayzen
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Résumé

The structural properties are determined for fluids composed of particles interacting with the Bounded Soft-Sphere (BSS) potential, V(r)=2n/(a2 +r2)n , where a is a variable parameter, r is the separation between the particle centres, n is an integer exponent, and  and , respectively, set the energy and length scales of the potential. The density and temperature dependence of the radial distribution function, g(r), of the BSS fluid have been calculated using Molecular Dynamics (MD) simulation and by numerical solution of the Ornstein-Zernike, OZ, integral equation with various closures. Comparisons with the Gaussian Core Model (GCM) potential fluid are also made. As previously found for the GCM, the Hypernetted Chain (HNC) closure of the OZ equation reproduces the MD g(r) very well over essentially the complete fluid range. Another integral equation approach, which we call the Mean Field Approximation (MFA), is applied and gives comparable accuracy to the HNC OZ closure for not too high values of the potential at the origin. Part of the equation of state of these fluids is computed and the exact low and high density limits determined. It is shown that the BSS and GCM fluids in the high density limit are far less compressible than the ideal gas at the same density and temperature.

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Dates et versions

hal-00692127 , version 1 (28-04-2012)

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David Michael Heyes, G.. Rickayzen. Bounded Soft-sphere fluids by Molecular Dynamics and Integral Equation Techniques. Molecular Physics, 2011, 109 (07-10), pp.1373-1383. ⟨10.1080/00268976.2011.559910⟩. ⟨hal-00692127⟩

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