Related papers: Electric-Field Driven Nuclear Dynamics of Liquids …
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…
Dynamic nuclear polarisation (DNP) refers to a class of techniques used to increase the signal in nuclear magnetic resonance measurements by transferring spin polarisation from ensembles of highly polarised electrons to target nuclear…
We show that the electric dipole-dipole interaction between a pair of polar molecules undergoes an all-out transformation when superimposed by a far-off resonant optical field. The combined interaction potential becomes tunable by variation…
In our recent paper [Mosallanejad et al., Phys. Rev. B 107(18), 184314, 2023], we have derived a Floquet electronic friction model to describe nonadiabatic molecular dynamics near metal surfaces in the presence of periodic driving. In this…
We use molecular dynamics simulations to understand the mechanisms of polarization switching in ferroelectric BaTiO$_3$ achieved with external electric field. For tetragonal and orthorhombic ferroelectric phases, we determine the switching…
We consider the effect of metal electrodes on the polarizability and nucleation of metal phases responsible for the operations of the emerging solid state memory. Our analysis is based on the image charge approach. We find results for point…
Hydrogen-bond networks govern molecular structure and function across chemistry, biology and materials science, yet their deterministic control at the atomic scale remains a central challenge (1-9).Here, we directly visualize how an…
Colloidal particles in liquid crystals tend to induce topological defects and distortions of the molecular alignment within the surrounding anisotropic host medium, which results in elasticity-mediated interactions not accessible to their…
We present a general Ginzburg-Landau theory of electrostatic interactions and electric field effects for the order parameter, the polarization, and the charge density. Electric field effects are then investigated in near-critical fluids and…
Proton transfer is central to many processes of chemical interest. The simulation of proton transfer dynamics requires the inclusion of nuclear quantum effects, such as zero-point energy, nuclear delocalization, and tunneling. Herein, we…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
By means of quantum mechanics and quantum electrodynamics applied to coupled harmonic Drude oscillators, we study the interaction between two neutral atoms or molecules subject to a uniform static electric field. Our focus is to understand…
The movement of the particles in a capillary electrophoretic system under electroosmotic flow was modeled using Monte Carlo simulation with Metropolis algorithm. Two different cases, with repulsive and attractive interactions between…
In ferroelectricity, atomic-scale dipole moments interact collectively to produce strong electro-mechanical coupling and switchable macroscopic polarization. Hence, the functionality of ferroelectrics emerges at a solid-solid phase…
A model is developed for describing the transport of charged colloidal particles in an evaporating sessile droplet on the electrified metal substrate in the presence of a solvent flow. The model takes into account the electric charge of…
We investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5 M $\mathrm{LiPF_6}$ in water and acetonitrile under uniform electric fields, we…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Nuclear electromagnetic currents derived in a chiral-effective-field-theory framework including explicit nucleons, $\Delta$ isobars, and pions up to N$^2$LO, {\it i.e.} ignoring loop corrections, are used in a study of neutron radiative…
The thermodynamic properties of nuclei are studied in a mean field model using a Skryme interaction. Properties of two component systems are investigated over the complete range of proton fraction from a system of pure neutrons to a system…