Anomalous Water Penetration in $\text{Al}^{3+}$ Dissolution
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arXiv
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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| _version_ | 1866909265332011008 |
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| author | Kim, Minwoo Kim, Seungtae Hyeon, Changbong Yu, Ji Woon Choi, Siyoung Q. Lee, Won Bo |
| author_facet | Kim, Minwoo Kim, Seungtae Hyeon, Changbong Yu, Ji Woon Choi, Siyoung Q. Lee, Won Bo |
| contents | The physicochemical characterization of trivalent ions is limited due to a lack of accurate force fields. By leveraging the latest machine learning force field to model aqueous $\text{AlCl}_{3}$, we discover that upon dissolution of $\text{Al}^{3+}$, water molecules beyond the second hydration shell involve in the hydration process. A combination of scissoring of coordinating water is followed by synchronized secondary motion of water in the second solvation shell due to hydrogen bonding. Consequently, the water beyond the second solvation penetrates through the second solvation shell and coordinates to the $\text{Al}^{3+}$. Our study reveals a novel microscopic understanding of solvation dynamics for trivalent ion. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_16178 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Anomalous Water Penetration in $\text{Al}^{3+}$ Dissolution Kim, Minwoo Kim, Seungtae Hyeon, Changbong Yu, Ji Woon Choi, Siyoung Q. Lee, Won Bo Chemical Physics The physicochemical characterization of trivalent ions is limited due to a lack of accurate force fields. By leveraging the latest machine learning force field to model aqueous $\text{AlCl}_{3}$, we discover that upon dissolution of $\text{Al}^{3+}$, water molecules beyond the second hydration shell involve in the hydration process. A combination of scissoring of coordinating water is followed by synchronized secondary motion of water in the second solvation shell due to hydrogen bonding. Consequently, the water beyond the second solvation penetrates through the second solvation shell and coordinates to the $\text{Al}^{3+}$. Our study reveals a novel microscopic understanding of solvation dynamics for trivalent ion. |
| title | Anomalous Water Penetration in $\text{Al}^{3+}$ Dissolution |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2407.16178 |