J. Iran. Chem. Soc., Vol. 7, No. 2 June 2010, pp.308~317.

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Molecular Dynamics Simulation of Potassium along the Liquid-Vapor Coexistence Curve

H. Eslamia,*, F. Mozaffarib and J. Moghadasib

aDepartment of Chemistry, College of Sciences, Persian Gulf University, Boushehr 75168, Iran
bDepartment of Chemistry, College of Sciences, Shiraz University, Shiraz 71454, Iran

The applicability of pair potential functions to liquid alkali metals is questionable. On the one hand, some recent reports in the literature suggest the validity of two-parameter pair-wise additive Lennard-Jones (LJ) potentials for liquid alkali metals. On the other hand, there are some reports suggesting the inaccuracy of pair potential functions for liquid metals. In this work, we have performed extensive molecular dynamics simulations of vapor-liquid phase equilibria in potassium to check the validity of the proposed LJ potentials and to improve their accuracy by changing the LJ exponents and taking into account the temperature-dependencies of the potential parameters. We have calculated the orthobaric liquid and vapor densities of potassium using LJ (12-6), LJ (8.5-4) and LJ (5-4), effective pair potential energy functions. The results show that using an LJ (8.5-4) potential energy function with temperature-independent parameters, µ and σ, is inadequate to account for the vapor-liquid coexistence properties of potassium. Taking into account the temperature-dependencies of the LJ parameters, µ(T) and σ(T), we obtained the densities of coexisting liquid and vapor potassium in a much better agreement with experimental data. Changing the magnitude of repulsive and attractive contributions to the potential energy function shows that a two-parameter LJ (5-4) potential can well reproduce the densities of liquid and vapor potassium. The results show that LJ (5-4) potential with temperature-dependent parameters produces the densities of liquid and vapor potassium more accurately, compared to the results obtained using LJ (12-6) and LJ (8.5-4) potential energy functions.

Keywords: Coexisting phases, Molecular dynamics simulation, Potential energy functions, Potassium

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