Related papers: Computing dielectric spectra in molecular dynamics…
We discuss the simulation of non-perturbative cavity-QED effects using systems of trapped ions. Specifically, we address the implementation of extended Dicke models with both collective dipole-field and direct dipole-dipole interactions,…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
We introduce a model description of a diatomic molecule in an optical cavity, with pump and fluorescent fields, and electron and nuclear motion are treated on equal footing and exactly. The model accounts for several optical response…
We develop a classical microscopic model of a dielectric. The model features nonlinear interaction terms between polarizable dipoles and lattice vibrations. The lattice vibrations are found to act as a pseudo-reservoir, giving broadband…
Valuable dynamical and structural information about neat liquid DMSO at ambient conditions can be obtained through study of low frequency vibrations in the far infrared (FIR), that is, terahertz regime. For DMSO, collective excitations as…
We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
A relation between shear and dielectric spectra is derived for highly viscous liquids with a small rotational contribution $\Delta\epsilon$ to the dielectric constant. It is valid if the shear fluctuations and the electric dipole…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
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 demonstrate how exactly bound cavity modes can be realized in dielectric structures other than 3d photonic crystals. For a microcavity consisting of crossed anisotropic layers, we derive the cavity resonance frequencies, and spontaneous…
The results of modeling shear flows in classical two-dimensional dipole systems are presented. We used the method of non-equilibrium molecular dynamics to calculate the viscosity at various shear rates. The coefficients of shear viscosity…
The development of a novel technique based on a cylindrical microwave resonator for high pressure phase equilibrium determination is described. Electric permittivity or dielectric constant is a physical property that depends on temperature…
A theoretical framework is presented for the computation of rovibrational polaritonic states of a molecule in a lossless infrared (IR) microcavity. In the proposed approach the quantum treatment of the rotational and vibrational motion of…
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…
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary…
We propose a protocol to model accurately the electromechanical behavior of dielectric elastomer membranes using experimental data of stress-stretch and voltage-stretch tests. We show how the relationship between electric displacement and…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
We present a quantum model to calculate the dipole-dipole coupling between electronic excitations in the conduction band of semiconductor quantum wells. We demonstrate that the coupling depends on a characteristic length, related to the…
The surface of a polar liquid presents a special environment for the solvation and organization of charged solutes, which differ from bulk behaviors in important ways. These differences have motivated many attempts to understand…