Related papers: Dynamical Fluctuating Charge Force Fields: Applica…
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…
I present an overview of recent theoretical results on fluctuations of conserved charges in heavy-ion collisions obtained in relativistic hydrodynamics and molecular dynamics frameworks. In particular, I discuss the constraints on the…
We examine the thermal fluctuations of the local electric field $E_k^{\rm loc}$ and the dipole moment $\mu_k$ in liquid water at $T=298$ K between metal walls in electric field applied in the perpendicular direction. We use analytic theory…
Long-range interactions and electric response are essential for accurate modeling of condensed-phase systems, but capturing them efficiently remains a challenge for atomistic machine learning. Traditionally, these two phenomena can be…
We propose an alternative theory for the relaxation of density fluctuations in glass-forming fluids. We derive an equation of motion for the density correlation function which is local in time and is similar in spirit to the equation of…
The increasing global spread of electric vehicles (EVs) has introduced significant interdependence between transportation and power networks. Most of the previous studies on coupled networks focus on the formation of equilibrium states…
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge…
We utilize 3+1D stochastic hydrodynamics to study correlations and fluctuations of baryon charge in high-energy heavy-ion collisions. The baryon charge fluctuations are important observables to probe the QCD phase diagram, yet a dynamical…
Relativistic generalization of hydrodynamic theory has attracted much attention from a theoretical point of view. However, it has many important practical applications in high energy as well as astrophysical contexts. Despite various…
In the present work an attempt has been made to study the dynamics of a diatomic molecule N2 in water. The proposed model consists of Langevin stochastic differential equation whose solution is obtained through Euler's method. The proposed…
Linear fluctuating hydrodynamics is a useful and versatile tool for describing fluids, as well as other systems with conserved fields, on a mesoscopic scale. In one spatial dimension, however, transport is anomalous, which requires to…
An analytical solution of fluctuating-charge models using Gaussian elimination allows us to isolate the contribution of charge conservation effects in determining the charge distribution. We use this analytical solution to calculate dipole…
The quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations of motion for both the nuclei and the electrons. For pure…
Starting from the kinetic equations for the fluctuations and correlations of a dilute gas of inelastic hard spheres or disks, a Boltzmann-Langevin equation for the one-particle distribution function of the homogeneous cooling state is…
We present an exact field-theoretic formulation for a fluctuating, generally asymmetric, salt density in the presence of a charged plate. The non-linear Poisson-Boltzmann equation is obtained as the saddle-point of our field theory action.…
Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effects in large-scale molecular simulations. However, these…
Starting from the Boltzmann-Enskog kinetic equations, the charge transport equation for bidisperse granular flows with contact electrification is derived with separate mean velocities, total kinetic energies, charges and charge variances…
A stochastic approach for charge transport in diodes is developed in consistency with the laws of electricity, thermodynamics, and microreversibility. In this approach, the electron and hole densities are ruled by diffusion-reaction…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
Charge fluctuations observed in early fixed-target proton-proton experiments are consistent with string models. In central heavy ion events the picture can change in two ways: strings can interact and find new ways to hadronize or they can…