Structural and dynamic anomalous properties of TIP4P/2005 water at extreme pressures
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
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2026
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| _version_ | 1866912849528356864 |
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| author | Martín-Roca, José Zaragoza, Alberto Caupin, Frédéric Valeriani, Chantal |
| author_facet | Martín-Roca, José Zaragoza, Alberto Caupin, Frédéric Valeriani, Chantal |
| contents | Water shows numerous thermodynamic, dynamic, and structural anomalies. Recent experiments [Eichler et al. Phys. Rev. Lett. 134, 134101 (2025)], based on measurements of shear and bulk viscosities of liquid water up to 1.6 GPa, have reported the existence of a minimum in the variation of the structural relaxation time τα with pressure at room temperature. Here we investigate this and related properties with molecular dynamics simulations of the TIP4P/2005 water model, performed at extreme pressures commensurate with the experiments. Specifically, we compute dynamic (self-diffusion, shear and bulk viscosities, and structural relaxation time) and structural (oxygen-oxygen radial distribution function and structure factor, translational order parameter) properties down to 220 K and up to 2.7 GPa. We find good agreement with the experimental observations, and confirm the existence of a minimum in τα . The microscopic information obtained from the simulations suggests that this anomaly is connected with the sudden reorganization of the hydrogen bond network induced by pressurization. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_18318 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Structural and dynamic anomalous properties of TIP4P/2005 water at extreme pressures Martín-Roca, José Zaragoza, Alberto Caupin, Frédéric Valeriani, Chantal Soft Condensed Matter Chemical Physics Computational Physics Water shows numerous thermodynamic, dynamic, and structural anomalies. Recent experiments [Eichler et al. Phys. Rev. Lett. 134, 134101 (2025)], based on measurements of shear and bulk viscosities of liquid water up to 1.6 GPa, have reported the existence of a minimum in the variation of the structural relaxation time τα with pressure at room temperature. Here we investigate this and related properties with molecular dynamics simulations of the TIP4P/2005 water model, performed at extreme pressures commensurate with the experiments. Specifically, we compute dynamic (self-diffusion, shear and bulk viscosities, and structural relaxation time) and structural (oxygen-oxygen radial distribution function and structure factor, translational order parameter) properties down to 220 K and up to 2.7 GPa. We find good agreement with the experimental observations, and confirm the existence of a minimum in τα . The microscopic information obtained from the simulations suggests that this anomaly is connected with the sudden reorganization of the hydrogen bond network induced by pressurization. |
| title | Structural and dynamic anomalous properties of TIP4P/2005 water at extreme pressures |
| topic | Soft Condensed Matter Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2601.18318 |