相关论文: Thermodynamic Description of Interfaces applying t…
Magnetohydrodynamically induced interface instability in liquid metal batteries is analyzed. The batteries are represented by a simplified system in the form of a rectangular cell, in which strong vertical electric current flows through…
Surfactants reside at the interface of two-phase flows and significantly influence the flow dynamics. Numerical simulations are essential for a comprehensive understanding of such surfactant-laden flows and require a method that can…
We have studied the composition dependence of density of liquid water-DMSO mixtures at different temperatures by using the isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2…
We investigate how the transport properties of a united atoms fluid with a dissipative particle dynamics thermostat depend on the functional form and magnitude of both the conservative and the stochastic interactions. We demonstrate how the…
A wide range of natural and industrial processes involve heat and mass transport in porous media. In some important cases the transported substance may undergo phase change, e.g. from liquid to solid and vice versa in the case of freezing…
Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…
We investigate the thermodynamic properties including equation of state, the trace anomaly, the sound velocity and the specific heat, as well as transport properties like bulk viscosity in the Z(2) and O(4) models in the Hartree…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
The effects of the hydration mechanism on continental crust recycling are analyzed through a 2D finite element thermo-mechanical model. Oceanic slab dehydration and consequent mantle wedge hydration are implemented using a dynamic method.…
We use molecular dynamics simulations of the SPC-E model of liquid water to derive probability distributions for water density fluctuations in probe volumes of different shapes and sizes, both in the bulk as well as near hydrophobic and…
Droplet(s) breakup and coalescence have been simulated by the finite volume/moving mesh interface tracking method (MMIT) with adaptive mesh refining and coarsening. In this method, the interface is zero-thickness and moves in a Lagrangian…
Phase field models for two-phase flow with a surfactant soluble in possibly both fluids are derived from balance equations and an energy inequality so that thermodynamic consistency is guaranteed. Via a formal asymptotic analysis, they are…
Hydrodynamic interactions in a suspension of spherical particles confined between two parallel planar walls are studied under creeping-flow conditions. The many-particle friction matrix in this system is evaluated using our novel numerical…
Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…
The building climate industry and its influence on energy consumption have consequences on the environment due to the emission of greenhouse gasses. Improving the efficiency of this sector is essential to reduce the effect on climate…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
The molecular structure of the wetting layer of ice on Pt(111) is resolved using scanning tunneling microscopy (STM). Two structures observed previously by diffraction techniques are imaged for coverages at or close to completion of the…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…
With molecular simulation for water and a tunable hydrophobic substrate, we apply the instantaneous interface construction [A. P. Willard and D. Chandler, J. Phys. Chem. B, 114, 1954 (2010)] to examine the similarity between a water-vapor…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…