相关论文: Development of a Classical Force Field for the Oxi…

We present a non-reactive force field for molecular dynamics simulations of interfaces between passivated amorphous surfaces and their interaction with water. The force field enables large-scale dynamic simulations of dry and lubricated…

We perform the analysis of predictions of a classical density functional theory for associating fluids with different association strength concerned with wetting of solid surfaces. The four associating sites water-like models with…

Experiments were performed to study the effects of surface wettability on flow boiling of water at atmospheric pressure. The test channel is a single rectangular channel 0.5 mm high, 5 mm wide and 180 mm long. The mass flux was set at 100…

Looking back at seven decades of highly extensive application in the semiconductor industry, silicon and its native oxide SiO$_2$ are still at the heart of several technological developments. Recently, the fabrication of ultra-thin oxide…

We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…

The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…

Hydrophobic interactions are central to biological self-assembly and soft matter organization, yet their microscopic origins remain debated. A key hallmark is the strengthening of attraction between hydrophobic solutes with increasing…

This study introduces an anisotropic interfacial potential that provides an accurate description of the van der Waals (vdW) interactions between water and hexagonal boron nitride (h-BN) at their interface. Benchmarked against the strongly…

The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found to adsorb and dissociate on the oxidised surface leading to…

We discuss unreported transitions of oxidized GaAs surfaces between (super)hydrophilic and hydrophobic states when stored in ambient conditions. Contact angles higher than 90deg and high adhesive force were observed for several air-aged…

The adsorption of a collagen fragment on both a hydrophobic, hydrogen-terminated and a hydrophilic, natively oxidised Si surface is investigated using all-atom molecular dynamics. While favourable direct protein-surface interactions via…

In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…

Efficient thermal transport across solid-liquid interfaces is essential for optimizing heat dissipation in modern technological applications. This study employs molecular dynamics (MD) simulations to investigate the impact of surface…

With recent advances in micro- and nanofabrication, superhydrophilic and superhydrophobic surfaces have been developed. The statics and dynamics of fluids on these surfaces have been well characterized. However, few investigations have been…

The characterization of the wetting on superhydrophobic surfaces is rather complex. Usual contact angle experiments are difficult to perform and the lateral movement of droplets as well as the pinning at point defects on the surface can…

An accurate prediction of the surface potential at the air-water interface is critical to calculating ion hydration free energies and electrochemical half-cell potentials. Using Density Functional Theory (DFT), model interfacial…

In this paper, we develop a novel phase-field model for fluid-structure interaction (FSI), that is capable to handle very large deformations as well as topology changes like contact of the solid to the domain boundary. The model is based on…

Surface properties of mixtures of charged platelike colloids and salt in contact with a charged planar wall are studied within density functional theory. The particles are modeled by hard cuboids with their edges constrained to be parallel…

We consider the wetting transition on a planar surface in contact with a semi-infinite fluid. In the classical approach, the surface is assumed to be solid, and when interaction between solid and fluid is sufficiently short-range, the…

Silicon together with its native oxide SiO$_2$ was recognized as an outstanding material system for the semiconductor industry in the 1950s. In state-of-the-art device technology, SiO$_2$ is widely used as an insulator in combination with…