Pressure-induced structural and dielectric changes in liquid water at room temperature

Abstract

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 0.1–1000 MPa. We observe a nonlinear increase in the static dielectric constant ɛ0 with increasing pressure, a trend that is qualitatively consistent with experimental observations. This increase in ɛ0 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 ɛ0, our results reveal a decrease in the Kirkwood correlation factor GK with increasing pressure. This decrease in GK 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.