期刊
JOURNAL OF CHEMICAL INFORMATION AND MODELING
卷 62, 期 22, 页码 5601-5606出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.2c00972
关键词
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In this study, metrics for measuring crystallinity were proposed and used to determine the polymorphic states of triacylglycerides in simulation trajectories.
The relative stability of crystalline polymorphs and the transition between crystalline and melt phases are key parameters in determining the physical properties of triacylglycerides used in food. However, while the determination of properties experimentally is well-defined, the ability to predict the onset of melting and discriminate between polymorphs is less well-defined within a molecular dynamics simulation environment. In this work, we present metrics for measuring the crystallinity, including a new metric, the near-neighbor occupancy time, giving a rapid determination of how many, and which, molecules are found in a crystal over a simulation trajectory, and the polymorphic determination of triacylglycerides over a simulation trajectory.
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