Universität zu Köln

Koester, Andreas, Mausbach, Peter and Vrabec, Jadran ORCID: 0000-0002-7947-4051 (2017). Premelting, solid-fluid equilibria, and thermodynamic properties in the high density region based on the Lennard-Jones potential. J. Chem. Phys., 147 (14). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

The Lennard-Jones potential is used to study the high density fluid and face centered cubic solid state region, including solid-fluid equilibria. Numerous thermodynamic properties are considered, elucidating the behavior of matter in this poorly studied region. The present molecular simulation results are extensively compared to the latest and most accurate equation of state models for fluid and solid phases. It is shown that current models do not cover the thermodynamics of the system adequately near the solid-fluid phase transition. Furthermore, thermodynamic stability is analyzed, indicating that published solid-fluid coexistence data may not be correct at high temperatures. Particular attention is paid to the premelting zone, a range of states close to the melting line, which is characterized by strong variations of several thermodynamic properties. Because the underlying microscopic mechanisms are not yet fully understood, it is hoped that these data may contribute to the development of a theoretical framework for describing premelting effects. Published by AIP Publishing.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Koester, Andreas UNSPECIFIED UNSPECIFIED UNSPECIFIED Mausbach, Peter UNSPECIFIED UNSPECIFIED UNSPECIFIED Vrabec, Jadran UNSPECIFIED orcid.org/0000-0002-7947-4051 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-214302
DOI:	10.1063/1.4990667
Journal or Publication Title:	J. Chem. Phys.
Volume:	147
Number:	14
Date:	2017
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language MOLECULAR SIMULATION TOOL; LIQUID PHASE COEXISTENCE; SWITCH MONTE-CARLO; HEAT-CAPACITY; FREE-ENERGY; STATE; EQUATION; EXPANSION; GAS; MS2 Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/21430