Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts
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| Main Authors: | , , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866918153461694464 |
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| author | Shang, Shun-Li Hew, Nigel L. E. Gong, Rushi Cockrell, Cillian Bingham, Paul A. Guo, Xiaofeng Li, Jingjing Hong, Qi-Jun Liu, Zi-Kui |
| author_facet | Shang, Shun-Li Hew, Nigel L. E. Gong, Rushi Cockrell, Cillian Bingham, Paul A. Guo, Xiaofeng Li, Jingjing Hong, Qi-Jun Liu, Zi-Kui |
| contents | We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theory) with molecular dynamics (MD) simulations. This approach enables entropy estimation from a single MD trajectory by analyzing the probabilities of local structural configurations and atomic distributions, effectively addressing the long-standing challenge of capturing configurational entropy. Here, we demonstrate the power of this method by predicting entropies, enthalpies, and melting points for 25 binary and ternary chlorite- and fluoride-based molten salts using ab initio MD (AIMD) simulations. The strong agreement between our predictions and experimental data underscores the potential of this approach to transform computational thermodynamics, offering accurate, efficient, and direct predictions of thermodynamic properties across both solid and liquid phases. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_10692 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts Shang, Shun-Li Hew, Nigel L. E. Gong, Rushi Cockrell, Cillian Bingham, Paul A. Guo, Xiaofeng Li, Jingjing Hong, Qi-Jun Liu, Zi-Kui Materials Science We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theory) with molecular dynamics (MD) simulations. This approach enables entropy estimation from a single MD trajectory by analyzing the probabilities of local structural configurations and atomic distributions, effectively addressing the long-standing challenge of capturing configurational entropy. Here, we demonstrate the power of this method by predicting entropies, enthalpies, and melting points for 25 binary and ternary chlorite- and fluoride-based molten salts using ab initio MD (AIMD) simulations. The strong agreement between our predictions and experimental data underscores the potential of this approach to transform computational thermodynamics, offering accurate, efficient, and direct predictions of thermodynamic properties across both solid and liquid phases. |
| title | Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts |
| topic | Materials Science |
| url | https://arxiv.org/abs/2505.10692 |