Phase behavior of a three-dimensional core-softened model system

D Quigley; M I J Probert

doi:10.1103/PhysRevE.71.065701

Phase behavior of a three-dimensional core-softened model system

D Quigley, M I J Probert

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

The phase behavior of a three-dimensional model substance interacting via a continuous core-softened pair potential is studied. A combination of thermodynamic integration and free-energy augmented metadynamics is employed to identify the ground state structure as simple hexagonal. A transition to close packing is predicted at high pressure. The melting line is traced, which when combined with the liquid-vapor line, allows the liquid to be studied over its entire thermodynamically stable range. We find no liquid anomalies in the range of pressures for which the vaporization transition exists. Our results therefore support suggestions that the anomalous behavior of such fluids is unique to the two-dimensional case.

Original language	English
Article number	065701
Pages (from-to)	-
Number of pages	4
Journal	Physical Review E
Volume	71
Issue number	6
DOIs	https://doi.org/10.1103/PhysRevE.71.065701
Publication status	Published - Jun 2005

Keywords

SIMULATION
FLUIDS
COEXISTENCE
TRANSITION
ANOMALIES
DYNAMICS
STATE

Access to Document

10.1103/PhysRevE.71.065701

http://dx.doi.org/10.1103/PhysRevE.71.065701

Cite this

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title = "Phase behavior of a three-dimensional core-softened model system",

abstract = "The phase behavior of a three-dimensional model substance interacting via a continuous core-softened pair potential is studied. A combination of thermodynamic integration and free-energy augmented metadynamics is employed to identify the ground state structure as simple hexagonal. A transition to close packing is predicted at high pressure. The melting line is traced, which when combined with the liquid-vapor line, allows the liquid to be studied over its entire thermodynamically stable range. We find no liquid anomalies in the range of pressures for which the vaporization transition exists. Our results therefore support suggestions that the anomalous behavior of such fluids is unique to the two-dimensional case.",

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AB - The phase behavior of a three-dimensional model substance interacting via a continuous core-softened pair potential is studied. A combination of thermodynamic integration and free-energy augmented metadynamics is employed to identify the ground state structure as simple hexagonal. A transition to close packing is predicted at high pressure. The melting line is traced, which when combined with the liquid-vapor line, allows the liquid to be studied over its entire thermodynamically stable range. We find no liquid anomalies in the range of pressures for which the vaporization transition exists. Our results therefore support suggestions that the anomalous behavior of such fluids is unique to the two-dimensional case.

KW - SIMULATION

KW - FLUIDS

KW - COEXISTENCE

KW - TRANSITION

KW - ANOMALIES

KW - DYNAMICS

KW - STATE

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SP - -

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JF - Physical Review E

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