Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature
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arXiv
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| Hauptverfasser: | , |
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| Format: | Preprint |
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2025
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| _version_ | 1866912985861062656 |
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| author | Song, Yizhi Wu, Xifan |
| author_facet | Song, Yizhi Wu, Xifan |
| contents | Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to investigate the dielectric properties of liquid water at room temperature across a pressure range of 0.1 MPa to 1000 MPa. We observe a nonlinear increase in the static dielectric constant $ε_0$ with increasing pressure, a trend that is qualitatively consistent with experimental observations. This increase in $ε_0$ is primarily attributed to the increase in water density under compression, which enhances collective dipole fluctuations within the hydrogen-bonding network as well as the dielectric response. Despite the increase in $ε_0$, our results reveal a decrease in the Kirkwood correlation factor $G_K$ with increasing pressure. This decrease in $G_K$ is attributed to pressure-induced structural distortions in the hydrogen-bonding network, which weaken dipolar correlations by disrupting the ideal tetrahedral arrangement of water molecules. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_09915 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature Song, Yizhi Wu, Xifan Materials Science Chemical Physics Computational Physics Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to investigate the dielectric properties of liquid water at room temperature across a pressure range of 0.1 MPa to 1000 MPa. We observe a nonlinear increase in the static dielectric constant $ε_0$ with increasing pressure, a trend that is qualitatively consistent with experimental observations. This increase in $ε_0$ is primarily attributed to the increase in water density under compression, which enhances collective dipole fluctuations within the hydrogen-bonding network as well as the dielectric response. Despite the increase in $ε_0$, our results reveal a decrease in the Kirkwood correlation factor $G_K$ with increasing pressure. This decrease in $G_K$ is attributed to pressure-induced structural distortions in the hydrogen-bonding network, which weaken dipolar correlations by disrupting the ideal tetrahedral arrangement of water molecules. |
| title | Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature |
| topic | Materials Science Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2502.09915 |