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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2512.18167 |
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| _version_ | 1866909972247347200 |
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| author | Tkachenko, Alexei V. Cao, Chuntian Marschilok, Amy C. Lu, Deyu |
| author_facet | Tkachenko, Alexei V. Cao, Chuntian Marschilok, Amy C. Lu, Deyu |
| contents | A minimal model of ionic aggregation in concentrated ZnCl$_2$ is developed, guided by molecular dynamics simulations with a machine-learned potential. It explicitly incorporates solvent-site depletion, correlated chloride binding, and allows for loops within Zn-Cl clusters. Dehydration is shown to drive ion binding through two sharp transitions set by the Zn coordination number $Z$: a crossover at $Z=2$ from isolated ions to Cl-bridged clusters, and gelation near $Z\approx 3$. The model agrees quantitatively with MD results, and the critical exponent of the cluster-size distribution matches percolation theory. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_18167 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Dehydration-Driven Ion Aggregation and the Onset of Gelation in ZnCl$_2$ Solution Tkachenko, Alexei V. Cao, Chuntian Marschilok, Amy C. Lu, Deyu Soft Condensed Matter Materials Science A minimal model of ionic aggregation in concentrated ZnCl$_2$ is developed, guided by molecular dynamics simulations with a machine-learned potential. It explicitly incorporates solvent-site depletion, correlated chloride binding, and allows for loops within Zn-Cl clusters. Dehydration is shown to drive ion binding through two sharp transitions set by the Zn coordination number $Z$: a crossover at $Z=2$ from isolated ions to Cl-bridged clusters, and gelation near $Z\approx 3$. The model agrees quantitatively with MD results, and the critical exponent of the cluster-size distribution matches percolation theory. |
| title | Dehydration-Driven Ion Aggregation and the Onset of Gelation in ZnCl$_2$ Solution |
| topic | Soft Condensed Matter Materials Science |
| url | https://arxiv.org/abs/2512.18167 |