相关论文: Dielectric constant of supercritical water in a la…
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…
Water inherently contains trace amounts of various salts, yet the microscopic processes by which salts influence some of its physical properties remain elusive. Notably, the mechanisms that reduce the dielectric constant of water upon salt…
We define the dielectric constant (susceptibility) that should enter the Maxwell boundary value problem when applied to microscopic dielectric interfaces. The dielectric constant (susceptibility) of the interface is defined by exact…
Water is essential for almost every aspect of life on our planet and, unsurprisingly, its properties have been studied in great detail. However, disproportionately little remains known about the electrical properties of interfacial and…
We have studied the real part of the dielectric constant of water from 100 Hz to 1 MHz. We have found that there is a frequency where the dielectric constant is independent of temperature, and called this the isopermitive point. Below this…
There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…
We propose a unified model combining the first-order liquid-liquid and the second-order ferroelectric phase transitions models and explaining various features of the $\lambda$-point of liquid water within a single theoretical framework. It…
The static dielectric constant of liquid water is computed using classical force field based molecular dynamics simulation at fixed electric displacement D. The method to constrain the electric displacement is the finite temperature…
The effect of the applied trajectory length on the convergence of the static dielectric constant and the self-diffusion coefficient were examined for the SPC/E water model in the NVT ensemble with different system size at 293 K. Very long…
Over the last decade, an increasing body of evidence has emerged, supporting the existence of a metastable liquid-liquid critical point in supercooled water, whereby two distinct liquid phases of different densities coexist. Analysing long…
Dipolar susceptibility of interfacial water and the corresponding interface dielectric constant were calculated from numerical molecular dynamics simulations for neutral and charged states of buckminsterfullerene C$_{60}$. Dielectric…
We investigate the temperature dependence of thermodynamic (density, isobaric heat capacity), dynamical (self-diffusion coefficient, shear viscosity), and dielectric properties of several water models, the commonly employed TIP3P water…
In view of the vital role of water in chemical and physical processes, an exact knowledge of its dielectric function over a large frequency range is important. In this article we report on currently available measurements of the dielectric…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We present a novel microfield approach for studying the dependence of the orientational polarization of the water in aqueous electrolyte solutions upon the salt concentration and temperature. The model takes into account the orientation of…
Efficient large-scale computer simulations of aqueous solutions require the use of accurate but simple empirical force fields for water. However, the complexity of these systems evidences the difficulties in describing solution properties…
An electronically coarse-grained model for water reveals a persistent vestige of the liquid-gas transition deep into the supercritical region. A crossover in the density dependence of the molecular dipole arises from the onset of…
The dielectric constant ($\varepsilon^{\prime}$) of interfacial water is an important parameter, but its measurement has posed challenges, and no consensus has been reached on a generalized expression. We derived a formula for…
The distinctive characteristics of water, evident in its thermodynamic anomalies, have implications across disciplines from biology to geophysics. Considered a valid hypothesis to rationalize its unique properties, a liquid-liquid phase…
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim]…