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Phase behavior of a three-dimensional core-softened model system
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Quigley, David and Probert, M. (2005) Phase behavior of a three-dimensional core-softened model system. Physical Review E, Vol.71 (No.6). 065701. doi:10.1103/PhysRevE.71.065701 ISSN 1539-3755.
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Official URL: http://dx.doi.org/10.1103/PhysRevE.71.065701
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.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Library of Congress Subject Headings (LCSH): | Phase transformations (Statistical physics), Molecular dynamics -- Computer simulation, Thermodynamics | ||||
Journal or Publication Title: | Physical Review E | ||||
Publisher: | American Physical Society | ||||
ISSN: | 1539-3755 | ||||
Official Date: | June 2005 | ||||
Dates: |
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Volume: | Vol.71 | ||||
Number: | No.6 | ||||
Page Range: | 065701 | ||||
DOI: | 10.1103/PhysRevE.71.065701 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC) | ||||
Grant number: | R47769 (EPSRC) |
Data sourced from Thomson Reuters' Web of Knowledge
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