相关论文: Uncertainties in the Static Dielectric Constants c…
We investigate the finite-temperature phase diagram of polar molecules confined in a quasi-two-dimensional geometry by a harmonic potential along the polarization axis. We employ Quantum Monte Carlo simulations to explore the strongly…
The statistical theory of the dipole flexoelectric (FE) polarization in liquid crystals is used to calculate the temperature dependence of order parameters, the elastic constants and the FE coefficients. Two systems with polar wedge-shaped…
A theoretical approach is proposed to calculate an effective dielectric constant of a matrix disperse system (MDS) of metallic particles (spheres) randomly distributed and embedded in a uniform dielectric medium. Deviations from the…
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…
This paper describes the results of the most recent measurement of the permanent electric dipole moment (EDM) of neutral $^{199}$Hg atoms. Fused silica vapor cells containing enriched $^{199}$Hg are arranged in a stack in a common magnetic…
The static dielectric properties of dense ionic fluids, e.g., room temperature ionic liquids (RTILs) and inorganic fused salts, are investigated on different length scales by means of grandcanonical Monte Carlo simulations. A generally…
Density functional theories such as the Poniewierski-Stecki theory relate the elastic properties of nematic liquid crystals with their local liquid structure, i.e., with the direct correlation function (DCF) of the particles. We propose a…
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…
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…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
Water clusters embedding a nitric acid molecule HNO3(H2O)_{n=1-10} are investigated via electrostatic deflection of a molecular beam. We observe large paraelectric susceptibilities that greatly exceed the electronic polarizability,…
We present nonlinear dynamic equations for nematic and smectic $A$ liquid crystals in the presence of an alternating electric field and explain their derivation in detail. The local electric field acting in any liquid-crystalline system is…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
A high level polarizable force field is used to study the temperature dependence of hydrophobic hydration of small-sized molecules from computer simulations. Molecular dynamics (MD) simulations of liquid water at various temperatures form…
The dielectric nature of polar liquids underpins much of their ability to act as useful solvents, but its description is complicated by the long-ranged nature of dipolar interactions. This is particularly pronounced under the periodic…
We describe a method to calculate the electrical force acting on a sphere in a suspension of dielectric spheres in a host with a different dielectric constant, under the assumption that a spatially uniform electric field is applied. The…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
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…