Further application of the constrained fluid lambda-integration method

Grochola, G 2005, 'Further application of the constrained fluid lambda-integration method', Journal of Chemical Physics, vol. 122, no. 4, pp. 1-2.

Document type: Journal Article
Collection: Journal Articles

Title Further application of the constrained fluid lambda-integration method
Author(s) Grochola, G
Year 2005
Journal name Journal of Chemical Physics
Volume number 122
Issue number 4
Start page 1
End page 2
Total pages 2
Publisher American Institute of Physics
Abstract Previously we proposed a three stage, and recently a single stage nonphysical lambda-integration path for thermodynamically coupling bulk solid and liquid states directly. In this work we further apply these paths, specifically the newer single stage path, to the calculation of the complete truncated and shifted Lennard-Jones (Rcutoff=2.5s) and aluminum glue potential melting lines, and the zero pressure melting point for a commonly used gold glue potential. The results showed accurate agreement with presently available literature. We found the single stage constrained fluid ?-integration methodology to be robust in terms of reversibility over this extended range of temperatures, pressures, and intermolecular potentials.
Subject Physical Chemistry not elsewhere classified
DOI - identifier 10.1063/1.1842068
ISSN 0021-9606
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