Related papers: Dynamical Fluctuating Charge Force Fields: Applica…
Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar force fields have demonstrated their…
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…
We present a coupled continuum formulation for the electrostatic, chemical, thermal, mechanical and fluid physics in battery materials. Our treatment is at the particle scale, at which the active particles held together by carbon-binders,…
Although the expressions for energy densities involving electric and magnetic fields are exactly analogous, the connections to forces and electromagnetic potentials are vastly different. For electrostatic situations, the changes in the…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
The equation for the charge vertex $\gamma$ of the $t-J$ model is derived and solved in leading order of an 1/N expansion, working directly in terms of Hubbard operators. Various quantities which depend crucially on $\gamma$ are then…
Nuclear quantum effects, such as zero-point energy and tunneling, cause significant changes to the structure and dynamics of hydrogen bonded systems such as liquid water. However, due to the current inability to simulate liquid water using…
We consider a quantum battery modeled as a set of N independent two-level quantum systems driven by a time dependent classical source. Different figures of merit, such as stored energy, time of charging and energy quantum fluctuations…
We develop a stochastic model for the charge fluctuations on a microscopic dust particle resting on a surface exposed to plasma. We find in steady state that the fluctuations are normally distributed with a standard deviation that is…
We study the statistical properties of the variation of the kinetic energy of a spherical Brownian particle that freely moves in an incompressible fluid at constant temperature. Based on the underdamped version of the generalized Langevin…
A recently proposed technique correlating electric fields and particle velocity distributions is applied to single-point time series extracted from linearly unstable, electrostatic numerical simulations. The form of the correlation, which…
The flow of water in carbon nanochannels has defied understanding thus far, with accumulating experimental evidence for ultra-low friction, exceptionally high water flow rates, and curvature-dependent hydrodynamic slippage. These unique…
We introduce a quantum information method for measuring fractional charges in ballistic quantum wires generalizing bipartite fluctuations to the chiral quasiparticles in Luttinger liquids, i.e. analyzing and summing charge and current…
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
The open water surface is known to be charged. Yet, the magnitude of the charge and the physical mechanism of the charging remain unclear, causing heated debates across the scientific community. Here we directly measure the charge Q of…
We construct the hydrodynamic theory of coherent collective motion ("flocking") at a solid-liquid interface. The polar order parameter and concentration of a collection of "active" (self-propelled) particles at a planar interface between a…
The fluctuation-dissipation theory is grounded on the Langevin condition expressing the local independence between the thermal force and the particle velocity history. Upon hydrodynamic grounds, it is reasonable to relax this condition in…
Modern analog computers are ideally suited to solving large systems of ordinary differential equations at high speed with low energy consumtion and limited accuracy. In this article, we survey N-body physics, applied to a simple water model…
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and…
We investigate the effect of electrical charge on collisions of hydrodynamically interacting, micron-sized water droplets settling through quiescent air. The relative dynamics of charged droplets is determined by hydrodynamic interactions,…