TY - JOUR
T1 - Free energy based melting point prediction by NVT simulation with solid-liquid two-phase configuration
AU - Inagaki, Taichi
AU - Ishida, Toyokazu
N1 - Funding Information:
This work was supported by New Energy and Industrial Technology Development Organization (NEDO), and Future Pioneering Projects of Ministry of Economy, Trade and Industry (METI), Japan.
Publisher Copyright:
© 2016 Elsevier B.V.
Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2016/10/1
Y1 - 2016/10/1
N2 - We propose a method for computing a melting point on the basis of the Gibbs free energy difference between the solid and liquid phases. The free energy difference is calculated from the average pressure obtained by performing a standard NVT simulation with a solid-liquid two-phase configuration. The method is validated by the melting point calculations of argon and benzene systems. In addition, the method is applied to a mannitol system, and the more reliable melting point than the previous estimate is successfully predicted. These results demonstrate that this method is very simple and useful to calculate melting points.
AB - We propose a method for computing a melting point on the basis of the Gibbs free energy difference between the solid and liquid phases. The free energy difference is calculated from the average pressure obtained by performing a standard NVT simulation with a solid-liquid two-phase configuration. The method is validated by the melting point calculations of argon and benzene systems. In addition, the method is applied to a mannitol system, and the more reliable melting point than the previous estimate is successfully predicted. These results demonstrate that this method is very simple and useful to calculate melting points.
KW - Argon
KW - Benzene
KW - Mannitol
KW - Melting point
KW - Molecular dynamics simulation
KW - Solid-liquid free energy difference
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U2 - 10.1016/j.cplett.2016.08.076
DO - 10.1016/j.cplett.2016.08.076
M3 - Article
AN - SCOPUS:84988924005
VL - 662
SP - 273
EP - 279
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -