Related papers: Computing dielectric spectra in molecular dynamics…
In this work we examine the electrostatic screening potential due to a point charge located off-centre in a spherical dielectric cavity. This potential is expanded for the case in which the dielectric constant $\epsilon$ is large, several…
Molecular dynamics is a powerful tool to investigate the properties of fluid systems. However, a correct interpretation of the results of simulations is required. In particular, some simulations show appearance of large voids in liquids,…
The theoretical investigations on electrorheological (ER) fluids are usually concentrated on monodisperse systems. Real ER fluids must be polydisperse in nature, i.e., the suspended particles can have various sizes and/or different…
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…
Strong coupling of organic molecules to the vacuum field of a nanoscale cavity can be used to modify their chemical and physical properties. We extend the Tavis-Cummings model for molecular ensembles and show that the often neglected…
Dissipative particle dynamics (DPD) is a relatively new technique which has proved successful in the simulation of complex fluids. We caution that for the equilibrium achieved by the DPD simulation of a simple fluid the temperature depends…
For charged systems in heterogeneous dielectric media, a key obstacle for molecular dynamics (MD) simulations is the need to solve the Poisson equation in the media. This obstacle can be bypassed using MD methods that treat the local…
A dielectric model of electrostatic solvation is applied to describe potentials of mean force in water along reaction paths for: a) formation of a sodium chloride ion pair; b) the symmetric SN2 exchange of chloride in methylchloride; and c)…
In the absence of external excitation, light trapped within a dielectric medium generally decays by leaking out (and also by getting absorbed within the medium). We analyze the leaky modes of a parallel-plate slab, a solid glass sphere, and…
We report the use of broadband heterodyne spectroscopy to perform continuous measurement of the interaction energy between one atom and a high-finesse optical cavity, during individual transit events of $\sim 250$ $\mu$s duration.…
Self-diffusion coefficients, $D^*$, are routinely estimated from molecular dynamics simulations by fitting a linear model to the observed mean-squared displacements (MSDs) of mobile species. MSDs derived from simulation exhibit statistical…
Fluid dynamic considerations are used to determine the electric current spectral density in the regime of small energies and momenta. The spectral density in this regime is parameterized by the electric conductivity, the charge…
We present detuning-dependent spectral and decay-rate measurements to study the difference between spectral and dynamical properties of single quantum dots embedded in micropillar and photonic-crystal cavities. For the micropillar cavity,…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
We propose a computational method to simulate anomalous self-diffusion in a simple liquid. The method is based on a molecular dynamics simulation on which we impose the following two conditions: firstly, the inter-particle interaction is…
The interaction between a high-frequency dilational mode of a thin dielectric film and an optical cavity field is studied theoretically in the membrane-in-the-middle setup. A derivation from first principles leads to a multi-mode…
Based on a microscopic model of nonequilibrium carrier generation in a leaky dielectric, we analytically derive hysteresis loops for the dielectric response of non-polar, non-ferroelectric materials. We demonstrate how complex dielectric…
Strong coupling of molecules to the vacuum field of micro cavities can modify the potential energy surfaces opening new photophysical and photochemical reaction pathways. While the influence of laser fields is usually described in terms of…
We develop a method for modeling and simulating a class of two-phase flows consisting of two immiscible incompressible dielectric fluids and their interactions with imposed external electric fields in two and three dimensions. We first…
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…