Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes? 2. A systematic study considering different chain lengths

Journal of Molecular Liquids(2022)

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摘要
•An accuracy assessment of many force fields used to describe n-alkanes in molecular dynamics simulations was performed.•The temperature and chain-size dependence of density, heat of vaporization, surface tension and viscosity were analyzed.•Based on a penalty score, the force celds were ranked accordingly to their accuracy.•United-atoms models were comparable or even better than all-atom models in describing the liquid phase of n-alkanes.•Some commonly used force fields were shown to erroneously induce the formation of structured nuclei.
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关键词
Molecular simulation,Force fields,n-alkanes,Benchmark
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