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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
chemistry
Vapor-liquid nucleation of argon: Exploration of various intermolecular potentials
Journal of Chemical Physics, Volume 133, No. 8, Article 084106, Year 2010
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Description
The homogeneous vapor-liquid nucleation of argon has been explored at T=70 and 90 K using classical nucleation theory, semiempirical density functional theory, and Monte Carlo simulations using the aggregation-volume-bias algorithm with umbrella sampling and histogram-reweighting. In contrast with previous simulation studies, which employed only the Lennard-Jones intermolecular potential, the current studies were carried out using various pair potentials including the Lennard-Jones potential, a modified Buckingham exponential-six potential, the Barker-Fisher-Watts pair potential, and a recent ab initio potential developed using the method of effective diameters. It was found that the differences in the free energy of formation of the critical nuclei between the potentials cannot be explained solely in terms of the difference in macroscopic properties of the potentials, which gives a possible reason for the failure of classical nucleation theory. © 2010 American Institute of Physics.
Authors & Co-Authors
McGrath, Matthew Joseph
Finland, Helsinki
Helsingin Yliopisto
Ghogomu, Julius Numbonui
Cameroon, Dschang
University of Dschang
Tsona, Narcisse T.
Cameroon, Dschang
University of Dschang
Siepmann, Joern Ilja
United States, Minneapolis
University of Minnesota Twin Cities
Chen, Bin
United States, Baton Rouge
Louisiana State University
Napari, Ismo
Finland, Helsinki
Helsingin Yliopisto
Vehkamäki, Hanna
Finland, Helsinki
Helsingin Yliopisto
Statistics
Citations: 19
Authors: 7
Affiliations: 4
Identifiers
Doi:
10.1063/1.3474945
ISSN:
00219606