Modeling of phase transitions in weakly bound molecular clusters (Q1732064)
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scientific article; zbMATH DE number 7036531
| Language | Label | Description | Also known as |
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| English | Modeling of phase transitions in weakly bound molecular clusters |
scientific article; zbMATH DE number 7036531 |
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Modeling of phase transitions in weakly bound molecular clusters (English)
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15 March 2019
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The method of molecular dynamics is used for modeling the isomerization of a hydrogen bonding network in small water clusters. Furthermore, applying principal component analysis, the authors consider the collective modes of the particles moving in the clusters. They observe that the presence on an abrupt jump in the entropy of the octamer serves as a marker of a phase transitions.
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phase transition
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molecular cluster
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entropy
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