相关论文: A study of the ice-water interface using the TIP4P…
Dipolar susceptibility of interfacial water and the corresponding interface dielectric constant were calculated from numerical molecular dynamics simulations for neutral and charged states of buckminsterfullerene C$_{60}$. Dielectric…
Water at solid surfaces is key for many processes ranging from biological signal transduction to membrane separation and renewable energy conversion. However, under realistic conditions, which often include environmental and surface charge…
A lattice gas simulation of water between a hydrophobic plate and a hydrophilic plate (a Janus interface) shows large fluctuations in the number of liquid cells in contact with the hydrophobic plate, and a power spectrum similar to the…
We examine the applicability of various model profiles for the liquid/vapor interface by X-ray reflectivities on water and ethanol and their mixtures at room temperature. Analysis of the X-ray reflecivities using various density profiles…
Dynamic fluctuations in hydrogen-bond network of water occur from femto- to nano-second timescale and provides insights into structural/dynamical aspects of water at ion-water interfaces. Employing terahertz spectroscopy assisted with…
The interfacial free energy is a central quantity in crystallization from the meta-stable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
Using molecular-dynamics simulation, we have calculated the interfacial free energy, \gamma, between a hard-sphere fluid and hard spherical and cylindrical colloidal particles, as functions of the particle radius R and the fluid packing…
The interfacial free energy between a crystal and a fluid, {\gamma} cf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty of measuring {\gamma} cf experimentally, computer…
Monte Carlo computer simulations with an embedded-atom potential are applied to study coherent gamma/gamma' interfaces in the Ni-Al system. The (100) interface free energy has been extracted from the power spectrum of equilibrium shape…
Water/solid interfaces are relevant to a broad range of physicochemical phenomena and technological processes such as corrosion, lubrication, heterogeneous catalysis and electrochemistry. Although many fields have contributed to rapid…
Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water's solid, liquid, and vapor…
We investigate the radial thermocapillary flow driven by a laser-heated microbead in partial wetting at the water-air interface. Particular attention is paid to the evolution of the convective flow patterns surrounding the hot sphere as the…
Our atomistic molecular dynamics simulations reveal the existence of bound and free water molecules in the hydration layer of an aqueous micelle. The bound water molecules can be either singly or doubly hydrogen bonded to the polar head…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
The magnitude of the pH of the surface of water continues to be a contentious topic in the physical chemistry of aqueous interfaces. Recent theoretical studies have shown little or no preference for the proton to be at the surface compared…
The motion of a gas-liquid interface along a solid wall is influenced by the capillary forces resulting from the interface's shape and its interaction with the solid, where it forms a dynamic contact angle. Capillary models play a…
Via molecular dynamics simulations we study ICE formation in the TIP4P/Ice model that is known to describe structure and dynamics in various phases of WATER accurately. For this purpose well equilibrated configurations from different…
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. The pKw in confined environments has been assessed from…
The vertical, tip-to-tip arrangement of neighboring caudal fins, common in densely packed fish schools, has received much less attention than staggered or side-by-side pairings. We explore this configuration using a canonical system of two…