相关论文: Temperature dependence of the static permittivity …
We critically examine a broad class of explicitly polarisable soft solvent models aimed at applications in dissipative particle dynamics. We obtain the dielectric permittivity using the fluctuating box dipole method in linear response…
Molecular dynamics of two water models, SPC/E and TIP3P, at a number of temperatures is used to test the Kivelson-Madden equation connecting single-particle and collective dielectric relaxation times through the Kirkwood factor. The…
Transport coefficients and dielectric relaxation in liquids are often treated as distinct manifestations of molecular dynamics. We show that, in polar liquids, orientational dipolar fluctuations generate a substantial contribution to the…
An analytical formula for the linear complex susceptibility of dipolar assemblies subjected to thermal agitation, long range interactions and an externally applied uniform sinusoidal field of weak amplitude is derived using the forced…
The dielectric permittivity of liquid water is a fundamental property that underlies its distinctive behaviors in numerious physical, biological, and chemical processes. Within a machine learning framework, we present a unified approach to…
The dielectric response of liquids reflects both, reorientation of single molecular dipoles and collective modes, i.e., dipolar cross-correlations. A recent theory predicts the latter to produce an additional slow peak in the dielectric…
We present extensive Molecular Dynamics simulation results for the structure, static and dynamical response of a droplet of 1000 soft spheres carrying extended dipoles and confined to spherical cavities of radii $R=2.5$, 3, and 4 nm…
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…
An iterative method for calculating the polar component of the solvation Gibbs energy under a smooth change in dielectric permittivity, both between a substrate and a solvent and in a solvent is formulated on the basis of a previously…
We derive a Debye-H\"uckel-like model of the electric ion-ion interaction for non-constant dielectric susceptibility, which does not depend on any kind of charging process due to its foundation in the general framework of non-equilibrium…
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…
A robust, simple and fast procedure for the calculation of uncertainties in relative static dielectric permittivity ($\varepsilon_s$) computed via molecular dynamics (MD) is proposed. It arises as a direct application of well founded…
The basic continuum model for polar fluids is deceptively simple. The free energy integral consists of four terms: The coupling of polarization to an external field, the electrostatic energy of the induced electric field interacting with…
We propose a dynamic structure of coupled dynamic molecular strings for supercooled small polar molecule liquids and accordingly we obtain the Hamiltonian of the rotational degrees of freedom of the system. From the Hamiltonian, the…
We study the variation of the dielectric response of ionic aqueous solutions as function of their ionic strength. The effect of salt on the dielectric constant appears through the coupling between ions and dipolar water molecules. On a…
We investigate dielectric saturation and increment in polar liquids under external fields. We couple a previously introduced dipolar solvent model to a uniform electric field and derive the electrostatic kernel of interacting dipoles. This…
We describe and discuss the low-temperature resistivity (and the temperature-dependent inelastic scattering rate) of several different doped 2D semiconductor systems from the perspective of the Planckian hypothesis asserting that…
Linear dielectric thermodynamics are formally developed to explore the isothermal and adiabatic temperature - pressure dependence of dielectric constants. The refractive index of optical materials is widely measured in the literature: it is…
In this letter, we analyze the dipole-dipole correlations obtained from the molecular dynamics simulations for strongly- and weakly-polar model liquids. As a result, we found that cross-correlations contribution to the systems total dipole…
The molecular theory of Rayleigh light scattering in dense isotropic polar fluids is reconsidered by suitably adapting local field concepts of electrostatics to propagating electromagnetic waves, hence accounting for both the rotational and…