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Continuum solvation models enable electronic structure calculations of systems in liquid environments, but because of the large number of empirical parameters, they are limited to the class of systems in their fit set (typically organic…
We study the problem of charge regulation and its effects on electrostatic interactions between dissociable charge groups immersed in a univalent electrolyte, within a family of one dimensional exactly solvable models. We consider the case…
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…
A continuum electromechanical model is proposed to describe the membrane curvature induced by electrostatic interactions in a solvated protein-membrane system. The model couples the macroscopic strain energy of membrane and the…
We present a collision model for phase-resolved Direct Numerical Simulations of sediment transport that couple the fluid and particles by the Immersed Boundary Method. Typically, a contact model for these types of simulations comprises a…
In this paper we study thermo-electric transport in interacting two-dimensional Dirac-type systems using a phenomenological Boltzmann approach. We consider a setup that can accommodate electrons, holes, and collective modes. In the first…
We investigate the coupled dynamics of charge and energy in interacting lattice models with dipole conservation. We formulate a generic hydrodynamic theory for this combination of fractonic constraints and numerically verify its…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
Recent experimental results suggest that a particular hydrodynamic theory describes charge fluctuations at long wavelengths in the square-lattice Hubbard model. Due to the continuity equation, the correlation functions for the charge and…
We study the pairwise interactions of drops in an applied uniform DC electric field within the framework of the leaky dielectric model. We develop three-dimensional numerical simulations using the boundary integral method and an analytical…
Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic…
The strengths and short-comings of the point-dipole model for polar fluids of spherical molecules are illustrated by considering the physically more relevant case of extended dipoles formed by two opposite charges $\pm q$ separated by a…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
An overview of some analytical approaches to the computation of the structural and thermodynamic properties of single component and multicomponent hard-sphere fluids is provided. For the structural properties, they yield a thermodynamically…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
Using a hydrodynamic approach, we show that charge diffusion in two dimensional Coulomb interacting liquids with broken momentum conservation is intrinsically anomalous. The charge relaxation is governed by an overdamped, superdiffusive…
Modeling and direct numerical simulation of particle-laden flows have a tremendous variety of applications in science and engineering across a vast spectrum of scales from pollution dispersion in the atmosphere, to fluidization in the…
Existing hydrodynamic models of charged fluids consider any external electric field acting on the fluid as either first order in the hydrodynamic derivative expansion and completely arbitrary or zeroth order but constrained by the fluid's…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
In this work, we consider the interaction of a 3D incompressible fluid with a 2D flexible shell that occupies (a part of) the boundary of the fluid domain. We assume that the shell is perfectly elastic while the fluid is governed by the…