Related papers: Development of a Classical Force Field for the Oxi…
At room temperature and under ambient conditions, due to the adsorption, a water film is always present on silica surfaces. If the surface is investigated with a scanning probe method in Contact mode, this causes the formation of a meniscus…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
We observed strongly size-dependent viscoelasticity in amorphous SiO2 and Si nanotubes with shell thickness down to ~8 nm. A core-shell model shows that a ~1 nm thick fluid-like surface layer has a significant effect on the mechanical…
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…
Polar perovskite oxide surfaces are subject to structural reconstruction as a possible stabilisation mechanisms, which changes the surface structure and hence the surface chemistry. To investigate this effect, we study the oxygen evolution…
Realistic fluid-solid interaction potentials are essential in description of confined fluids especially in the case of geometric heterogeneous surfaces. Correlated random field is considered as a model of random surface with high geometric…
Dynamic wetting plays an important role in the physics of multiphase flow, and has significant influence on many industrial and geotechnical applications. In this work, a modified smoothed particle hydrodynamics (SPH) model is employed to…
We calculate density profiles of a simple model fluid in contact with a planar surface using density functional theory (DFT), in particular for the case where there is a vapour layer intruding between the wall and the bulk liquid. We apply…
We present an investigation of vibrational features in water clusters performed by means of our recently established divide-and-conquer semiclassical approach [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)].…
Ultra-wide bandgap and the absence of shallow dopants are the major challenges in realizing diamond based electronics. However, the surface functionalization offers an excellent alternative to tune electronic structure of diamonds. Herein,…
The paper reports on the comparison of the wetting properties of super-hydrophobic silicon nanowires (NWs), using drop impact impalement and electrowetting (EW) experiments. A correlation between the resistance to impalement on both EW and…
We have investigated the dynamics of liquid water confined in mesostructured porous silica (MCM-41) and periodic mesoporous organosilicas (PMOs) by incoherent quasielastic neutron scattering experiments. The effect of tuning the…
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…
To prevent the flocculation and phase separation of nanoparticles in solution, nanoparticles are often functionalized with short chain surfactants. Here we present fully-atomistic molecular dynamics simulations which characterize how these…
Experimental investigations of surface forces generally involve two solid bodies of simple and well-defined geometry interacting across a medium. Direct measurement of their surface interaction can be interpreted to reveal fundamental…
The (001)SrTiO3 crystal surface can be engineered to display a self-organized pattern of well-separated and nearly pure single-terminated SrO and TiO2 regions by high temperature annealing in oxidizing atmosphere. By using surface sensitive…
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the…
Superhydrophobic surfaces play an important role in the development of new product coatings such as cars, but also in mechanical engineering, especially design of turbines and compressors. Thus a vital part of the design of these surfaces…
The physics of dynamic friction on water molecule contaminated surfaces is still poorly understood. In line with the growing interest in hydrophobic contact for industrial applications, this paper focuses on friction mechanisms in such…
In this work a method is proposed for computing step free energies for faceted solid-liquid interfaces based on atomistic simulations. The method is demonstrated in an application to (111) interfaces in elemental Si, modeled with the…