Related papers: Force Fields for Deep Eutectic Mixtures: Applicati…
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…
1-Alkanol + alkanenitrile systems have been studied by means of the DISQUAC, ERAS and UNIFAC (Dortmund) models. DISQUAC and ERAS parameters for the alkanol/nitrile interactions are reported. DISQUAC describes a whole set of thermodynamic…
Electron transport in clean 2D systems with weak electron-phonon (e-ph) coupling can transition from an Ohmic to a ballistic or a hydrodynamic regime. The ballistic regime occurs when electron-electron (e-e) scattering is weak whereas the…
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
Charge-transfer-to-solvent (CTTS) reactions of hydroxide induced by 200 nm monophotonic or 337 nm and 389 nm biphotonic excitation of this anion in aqueous solution have been studied by means of pump-probe ultrafast laser spectroscopy.…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
A 1+1 dimensional hydrodynamical model in the light-cone coordinates is used to describe central heavy-ion collisions at ultrarelativistic bombarding energies. Deviations from Bjorken's scaling are taken into account by choosing finite-size…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
The description of hydrodynamic interactions between a particle and the surrounding liquid, down to the nanometer scale, is of primary importance since confined liquids are ubiquitous in many natural and technological situations. In this…
Using a viscous hydrodynamic model coupled to a hadronic cascade code, numerous features of the dynamics and equilibrium properties are explored for their impact on femtoscopic measurements. The equation of state, viscous parameters and…
Aqueous lithium chloride solutions up to very high concentrations were investigated in classical molecular dynamics simulations. Various force fields based on the 12-6 Lennard-Jones model, parametrized for non-polarizable water solvent…
We present a comprehensive error analysis of two prototypical atomistic-to-continuum coupling methods of blending type: the energy-based and the force-based quasicontinuum methods. Our results are valid in two and three dimensions, for…
We introduce a general framework for many-body force field models, the Completely Multipolar Model (CMM), that utilizes multipolar electrical moments modulated by exponential decay of electron density as a common functional form for all…
The photon flux resulting from high-energy electron beam interactions with high field systems, such as in the upcoming FACET-II experiments at SLAC National Accelerator Laboratory, may give deep insight into the electron beam's underlying…
The movement of ionic solutions is an essential part of biology and technology. Fluidics, from nano- to micro- to microfluidics, is a burgeoning area of technology which is all about the movement of ionic solutions, on various scales. Many…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
An accurate modelling of bio-electrochemical processes that govern Microbial Fuel Cells (MFCs) and mapping their behaviour according to several parameters will enhance the development of MFC technology and enable their successful…
We develop a 1+1 dimensional hydrodynamical model for central heavy-ion collisions at ultrarelativistic energies. Deviations from Bjorken's scaling are taken into account by implementing finite-size profiles for the initial energy density.…
Experiment Directed Simulations (EDS) is a method within a class of techniques seeking to improve molecular simulations by minimally biasing the system Hamiltonian to reproduce certain experimental observables. In a previous application of…