Related papers: Interplay between the ionic and electronic density…
We investigate the liquid-vapor interface of the restricted primitive model for an ionic fluid using a density functional approach. The applied theory includes the electrostatic contribution to the free energy functional arising from the…
Thin liquid films with floating active protein machines are considered. Cyclic mechanical motions within the machines, representing microscopic swimmers, lead to molecular propulsion forces applied to the air-liquid interface. We show that,…
The fragilities (Tg-normalized temperature dependence of alpha-relaxation times) of 33 glass-forming liquids and polymers are compared for isobaric, mP, and isochoric, mV, conditions. We find that the two quantities are linearly correlated,…
The interface between the vapor and liquid phase of quadrupolar-dipolar fluids is the seat of an electric interfacial potential whose influence on ion solvation and distribution is not yet fully understood. To obtain further microscopic…
Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces. We have…
The liquid-vapour phase transition near a weakly attractive surface is studied by simulations of the coexistence curves of water in hydrophobic pores. There is a pronounced gradual density depletion of the liquid phase near the surface…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
We present a theoretical investigation of the voltage-driven metal insulator transition based on solving coupled Boltzmann and Hartree-Fock equations to determine the insulating gap and the electron distribution in a model system -- a one…
The initial interaction of water with semiconductors determines the electronic structure of the solid-liquid interface. The exact nature of this interaction is, however, often unknown. Here, we study gallium phosphide-based surfaces exposed…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
Fluid flows in liquid metal batteries can be generated by a number of effects. We start with a short overview of different driving mechanisms and then address questions specific to the metal pad role instabilities in three-layer systems. We…
Active liquid crystals exert nonequilibrium stresses on their surroundings through constant consumption of energy, giving rise to dynamical steady states not present in equilibrium. The paradigmatic example of an active liquid crystal is a…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
NO scattering from metallic and insulating surfaces represent contrasting benchmark systems for understanding energy transfer at gas-surface interface. Strikingly different behaviors of highly vibrationally excited NO scattered from Au(111)…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
Reversible bipolar nano-switches that can be set and read electronically in a solid-state two-terminal device are very promising for applications. We have performed molecular-dynamics simulations that mimic systems with oxygen vacancies…
A desktop experiment has been done to show the nonlinearity in the I-V characteristics of an ion conducting electrochemical micro-system. Its chaotic dynamics is being reported for the first time which has been captured by an electronic…
Zero-point fluctuations of surface plasmon modes near the interface between metal and nonlinear dielectric are shown to produce a thin layer of altered dielectric constant near the interface. This effect may be sufficiently large to produce…
We investigate the connection between the transport properties and the thermodynamics of electronic systems with a tendency to form broken-symmetry mesophases evocative of the physics of liquid crystals. Through a hydrodynamic approach to…