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“Machine learning approaches have been extensively applied to improve the accuracy and reliability of potentials, addressing inherent limitations in molecular dynamics (MD) simulations. Notably, the precise determination of the melting temperature (Tm) relies on MD simulations, necessitating a comprehensive review of available melting models. This study aims to present a thorough comparison of various melting methods, including the single–phase method, hysteresis method, Z method, modified Z method, void method, modified void method, two–phase method, and sandwich method, considering both accuracy and efficiency. These melting models are systematically categorized into three groups: perfect crystals, crystal defects, and solid–liquid interfaces. ”
文章题目:
A comprehensive investigation on the accuracy and efficiency of methods for melting temperature calculation using molecular dynamics simulations
文章链接:
https://doi.org/10.1016/j.molliq.2023.123924
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