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An effective pair potential for thermodynamics and structural properties of liquid mercury
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10.1063/1.2166384
/content/aip/journal/jcp/124/5/10.1063/1.2166384
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/5/10.1063/1.2166384

Figures

Image of FIG. 1.
FIG. 1.

Comparison of the pair potential energy curves for liquid mercury obtained from the effective intermolecular potential defined by Eq. (1) at two temperatures (dotted line is and solid line is ), from the Lennard-Jones potential (dashed line) and from Ref. 17 (dot-dashed line).

Image of FIG. 2.
FIG. 2.

Liquid-phase coexistence properties of mercury. Experimental data (open circles, Refs. 20–25) and results obtained using the effective pair potential defined by Eq. (1) (open squares) compared to those obtained using the Lennard-Jones potential (up triangles).

Image of FIG. 3.
FIG. 3.

Dense metal phase of liquid mercury. Comparison of experimental data for the pair correlation function (open circles, Ref. 31) with molecular simulation results (solid line) at , 523, 773, and from bottom to top.

Image of FIG. 4.
FIG. 4.

Metal-nonmetal transition region. Comparison of experimental data for the pair correlation function (open circles, Ref. 31) with molecular simulation results (solid line) at , 1473, 1573, and from bottom to top.

Image of FIG. 5.
FIG. 5.

The coordination numbers and denoted by circles and squares for expanded fluid Hg as a function of density. The definition of and is described in the text.

Image of FIG. 6.
FIG. 6.

Variation of the atomic volume at , as a function of the number of iterations of the MC simulations.

Image of FIG. 7.
FIG. 7.

Enthalpy per particle as a function of temperature, normalized by the depth of the pair potential well. The squares are for the melting process (dot line is a guide for the eyes). The triangles correspond to the cooling with the parameter varying according to Eq. (2) and the circles correspond to the cooling with equals to that at .

Image of FIG. 8.
FIG. 8.

Variation of the atomic volume at , as a function of the number of iterations of the MC simulations. In the inset displayed is the pair correlation function at the same temperature.

Tables

Generic image for table
Table I.

Optimal values for the parameters of the effective pair potential. .

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/content/aip/journal/jcp/124/5/10.1063/1.2166384
2006-02-03
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: An effective pair potential for thermodynamics and structural properties of liquid mercury
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/5/10.1063/1.2166384
10.1063/1.2166384
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