A variational associating fluid theory is proposed to describe equations of state for expanded fluid mercury. The theory is based on the soft-sphere variational theory, incorporating an ab initio diatomic potential and an attractive many-body potential; the latter is evaluated with quatnum chemical methods and expressed as a function of the local atomic coordination number and the nearest-neighbor distance. The resultant equation of state can reproduce the observed gas-liquid coexistence curve with good accuracy, without introducing phenomenological effective pair potentials. Various thermodynamic quantities such as pressure, isochoric thermal pressure coefficient, adiabatic sound velocity, and specific heat are calculated over a wide density-temperature range and compared with available experimental data.
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7 April 2007
Research Article|
April 06 2007
Equation of state for expanded fluid mercury: Variational theory with many-body interaction
Hikaru Kitamura
Hikaru Kitamura
a)
Department of Physics,
Kyoto University
, Sakyo-ku, Kyoto 606-8502, Japan
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a)
Electronic mail: [email protected]
J. Chem. Phys. 126, 134509 (2007)
Article history
Received:
January 17 2007
Accepted:
February 06 2007
Citation
Hikaru Kitamura; Equation of state for expanded fluid mercury: Variational theory with many-body interaction. J. Chem. Phys. 7 April 2007; 126 (13): 134509. https://doi.org/10.1063/1.2712443
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