Related papers: Computing Solvation Shell Dynamics and Energetics …
We study the energy-transfer rate for electrons in a double-quantum-well structure, where the layers are coupled through screened Coulomb interactions. The energy-transfer rate between the layers (similar to the Coulomb drag effect in which…
We propose an analytical method for understanding the problem of multi-channel electron transfer reaction in solution, modeled by a particle undergoing diffusive motion under the influence of one donor and several acceptor potentials. The…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…
Solar flares involve complex processes that are coupled and span a wide range of temporal, spatial, and energy scales. Modeling such processes self-consistently has been a challenge in the past. Here we present results from simulations that…
The methods of Nicholson and Shain and Randles-Sevcik are the paradigms of voltammetry of redox species. However, as they were originally developed for aqueous redox couples, they cannot be directly applied to solid redox films such as…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…
We discuss electron acceleration and heating during collisionless magnetic reconnection by using the results of implicit kinetic simulations of Harris current sheets. We consider and compare electron dynamics in plasmas with different \beta…
The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomistic level. Recently, machine learning tools gained a lot of…
A shock-preserving finite volume solver with the generalized Lax-Friedrichs splitting flux for Morphing Continuum Theory (MCT) is presented and verified. The numerical MCT solver is showcased in a supersonic turbulent flow with Mach 2.93…
We propose a numerical method to simulate electrohydrodynamic phenomena in charged colloidal dispersions. This method enables us to compute the time evolutions of colloidal particles, ions, and host fluids simultaneously by solving Newton,…
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 combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
Interacting systems can be studied as the networks where nodes are system units and edges denote correlated interactions. Although percolation on network is a unified way to model the emergence and propagation of correlated behaviours, it…
Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics. Biased or enhanced sampling methods may improve the…
This work presents efficient solution techniques for radiative transfer in the smoothed particle hydrodynamics discretization. Two choices that impact efficiency are how the material and radiation energy are coupled, which determines the…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…