Related papers: Accounting for electronic polarization in nonpolar…
Water clusters embedding a nitric acid molecule HNO3(H2O)_{n=1-10} are investigated via electrostatic deflection of a molecular beam. We observe large paraelectric susceptibilities that greatly exceed the electronic polarizability,…
Dielectric interfaces are crucial to the behavior of charged membranes, from graphene to synthetic and biological lipid bilayers. Understanding electrolyte behavior near these interfaces remains a challenge, especially in the case of rough…
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…
Accurate prediction of binding free energies is critical to streamlining the drug development and protein design process. With the advent of GPU acceleration, absolute alchemical methods, which simulate the removal of ligand electrostatics…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
We present a critical comparison of the dielectric properties of three models of water - TIP4P/2005, TIP4P/2005f and TTM3F. Dipole spatial correlation is measured using the distance dependent Kirkwood function along with one dimensional and…
Despite the ubiquity of aqueous electrolytes, the effect of salt on water organization remains controversial. We introduce a nonlocal and nonlinear field theory for the nanoscale polarization of ions and water and derive the electrolyte…
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under…
Electric field produced inside a solute by a uniformly polarized liquid is strongly affected by dipolar polarization of the liquid at the interface. We show, by numerical simulations, that the electric "cavity" field inside a hydrated…
Liquid hydrocarbons are often modeled with fixed, symmetric, atom-centered charge distributions and Lennard-Jones interaction potentials that reproduce many properties of the bulk liquid. While useful for a wide variety of applications,…
An electrode contact-related mechanism for the operational instability of organic electronic devices is proposed and confirmed via observation of a water-induced change in charge-injection barrier eights at the…
Electronic polarization is evaluated in pentacene crystals and in thin films on a metallic substrate using a self-consistent method for computing charge redistribution in non-overlapping molecules. The optical dielectric constant and its…
In heavy atoms and ions, nuclear structure effects are significantly enhanced due to the overlap of the electron wave functions with the nucleus. This overlap rapidly increases with the nuclear charge $Z$. We study the energy level shifts…
In a multiscale modeling approach, we present computer simulation results for a rectifying bipolar nanopore on two modeling levels. In an all-atom model, we use explicit water to simulate ion transport directly with the molecular dynamics…
A nanocomposite film containing highly polarizable inclusions in a fluid background is explored when an external electric field is applied perpendicular to the planar film. For small electric fields, the induced dipole moments of the…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such ordering leads to an electric…
Solvation in 1-ethyl-3-methylmidazolium chloride and in 1-ethyl-3-methylimidazolium hexafluorophosphate near equilibrium is investigated via molecular dynamics computer simulations with diatomic and benzenelike molecules employed as probe…
Simplified, classical models of water are an integral part of atomistic molecular simulations, especially in biology and chemistry where hydration effects are critical. Yet, despite several decades of effort, these models are still far from…
Large thermal fluctuations of the liquid phase obscure the weak macroscopic electric field that drives electrochemical reactions, rendering the extraction of reliable interfacial charge distributions from ab initio molecular dynamics…
We have developed a multiple image method to compute the interparticle force for a polydisperse electrorheological (ER) fluid. We apply the formalism to a pair of dielectric spheres of different dielectric constants and calculate the force…