Modeling Fluid Polyamorphism Through a Maximum-Valence Approach
We suggest a simple model to describe polyamorphism in single-component fluids using a maximum-valence approach. The model contains three types of interactions: i) atoms attract each other by van der Waals forces that generate a liquid-gas transition at low pressures, ii) atoms may form covalent bon...
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| Veröffentlicht in: | arXiv.org 2022-06 |
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| creator | Shumovskyi, Nikolay A Longo, Thomas J Buldyrev, Sergey V Anisimov, Mikhail A |
| description | We suggest a simple model to describe polyamorphism in single-component fluids using a maximum-valence approach. The model contains three types of interactions: i) atoms attract each other by van der Waals forces that generate a liquid-gas transition at low pressures, ii) atoms may form covalent bonds that induce association, and iii) bonded atoms attract or repel each other stronger than non-bonded atoms, thus generating liquid-liquid separation. As an example, we qualitatively compare this model with the behavior of liquid sulfur and show that condition (iii) generates a liquid-liquid phase transition in addition to the liquid-gas phase transition. |
| doi_str_mv | 10.48550/arxiv.2111.08109 |
| format | Article |
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| subjects | Chemical bonds Covalent bonds High temperature Liquid phases Molecular dynamics Phase diagrams Phase separation Phase transitions Physics - Computational Physics Physics - Soft Condensed Matter Polymerization Qualitative analysis Structure factor Sulfur Van der Waals forces Vapor phases |
| title | Modeling Fluid Polyamorphism Through a Maximum-Valence Approach |
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