Free energy based melting point prediction by NVT simulation with solid-liquid two-phase configuration

Chemical Physics Letters(2016)

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摘要
•A simple method that computes solid-liquid free energy difference is developed.•The method is applied to compute melting points by constant volume MD simulations.•The method is validated by melting point calculations of argon and benzene.•Melting point of mannitol is computed qualitatively.
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关键词
Melting point,Solid-liquid free energy difference,Molecular dynamics simulation,Argon,Benzene,Mannitol
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