相关论文: An All-Atom Force Field for Dry and Water-Lubricat…

We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidised Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and…

Soft lubricated contacts exhibit complex interfacial behaviours governed by the coupled effects of multiscale surface roughness and non-linear fluid-solid interactions. Accurately capturing this interplay across thin-film flows is…

Many devices, including touchscreens and robotic hands, involve frictional contacts. Optimizing these devices requires fine control of the interface's friction law. We lack systematic methods to create dry contact interfaces whose…

We study the effective forces acting between colloidal particles trapped at a fluid interface which itself is exposed to a pressure field. To this end we apply what we call the ``force approach'', which relies solely on the condition of…

The present work proposes an approach for fluid-solid and contact interaction problems including thermo-mechanical coupling and reversible phase transitions. The solid field is assumed to consist of several arbitrarily-shaped, undeformable…

The complexity of binary droplet collisions increases for the collision of immiscible liquids with the occurrence of triple lines and thin encapsulating films. The Volume of Fluid (VOF) method is extended with an efficient interface…

Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled non-bonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield…

The morphogenesis of cells and tissues involves an interplay between chemical signals and active forces on their surrounding surface layers. The complex interaction of hydrodynamics and material flows on such active surfaces leads to…

This article presents a new phase-field formulation for non-equilibrium interface conditions in rapid phase transformations. With a particular way of defining concentration fields, the classical sharp and diffuse (thick) interface theories…

Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…

Elastic contact in hydrodynamic environments is a complex multiphysics phenomenon and can be found in applications ranging from engineering to biological systems. Understanding the intricacies of this coupled problem requires the…

Measuring the mechanical response of liquid interfaces without direct contact remains a major experimental challenge, particularly in liquid-liquid systems where no solid reference exists. Here, we develop a frequency-modulation atomic…

Different hypotheses have been proposed to explain the mechanism for the extremely low friction coefficient of carbon coatings and its undesired dependence on air humidity. A decisive atomistic insight is still lacking because of the…

Alumina and aluminum oxyhydroxides underpin chemical-engineering technologies from heterogeneous catalysis, corrosion protection, functional coatings, energy-storage devices, to biomedical components. Yet molecular models that predictively…

Interface-specific hydrogen- (H-)bonding network of water next to a substrate (including air) directly controls the energy transfer and chemical reaction pathway at many charged aqueous interfaces. Yet, experimental characterization of such…

The reconfiguration of soft, deformable particles upon adsorption at the interface between two fluids underpins many aspects of their dynamics and interactions, ultimately controlling the macroscopic properties of particle monolayers of…

Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their applications are in aqueous environments, to understand their function it is essential to know the structure and dynamics of the water…

We present a hybrid Volume-of-Fluid (VoF) Phase-Field method for general soluble surfactant-laden interfacial flows. The scheme retains the VoF method for interface tracking and momentum solution, while a diffused Phase-Field serves as a…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

Empirical force fields employed in molecular dynamics simulations of complex systems can be optimised to reproduce experimentally determined structural and thermodynamic properties. In contrast, experimental knowledge about the rates of…