相关论文: Bridging the gap between mesoscopic and molecular …
We investigate compound drops composed of two immiscible nonvolatile partially wetting liquids that slide down an inclined homogeneous smooth solid substrate based on a mesoscopic hydrodynamic two-layer model in full-curvature formulation.…
The crystal-melt interfaces of a binary hard-sphere fluid mixture in coexistence with a single-component hard-sphere crystal is investigated using molecular-dynamics simulation. In the system under study, the fluid phase consists of a…
This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…
A long-standing goal of materials science is to understand, predict and control the evolution of microstructures in crystalline materials. Most microstructure evolution is controlled by interface motion; hence, the establishment of rigorous…
Understanding ion adsorption at electrified metal-electrolyte interfaces is essential for accurate modeling of electrochemical systems. Here, we systematically investigate the free energy profiles of Na$^+$, Cl$^-$, and F$^-$ ions at the…
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…
When a fluid flows past a solid surface, its macroscopic motion arises from a subtle interplay between microscopic hydrodynamic and thermodynamic effects at the fluid-solid interface. Classical hydrodynamic models often rely on an…
Abstract. The present work considers a change in the momentum under the transfer of a solution through the interface. It is shown that pressure related to the partial volumes of components arises in a solution under diffusion. As a result,…
In this study, we employ molecular simulations to investigate the enhancement in thermal conductance at the solid/liquid interface in the presence of a meniscus reported previously (Klochko et al., Phys. Chem. Chem. Phys. 25(4):3298-3308,…
Recent developments in fabrication techniques enabled the production of nano- and angstrom-scale conduits. While scientists are able to conduct experimental studies to demonstrate extreme evaporation rates from these capillaries,…
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…
Using Molecular Dynamics (MD) and Monte Carlo (MC) simulations interfacial properties of crystal-fluid interfaces are investigated for the hard sphere system and the one-component metallic system Ni (the latter modeled by a potential of the…
Recent laboratory experiments on solute migration in composite porous columns have shown an asymmetry in the solute arrival time upon reversal of the flow direction, which is not explained by current paradigms of transport. In this work, we…
A phase-field model that allows for quantitative simulations of low-speed eutectic and peritectic solidification under typical experimental conditions is developed. Its cornerstone is a smooth free-energy functional, designed so that the…
Two-fluid interfaces in porous media, an example of driven disordered systems, were studied by a real time three-dimensional imaging technique with pore scale resolution for a less viscous fluid displacing a more viscous one. With…
Thin liquid films with floating active protein machines are considered. Cyclic mechanical motions within the machines, representing microscopic swimmers, lead to molecular propulsion forces applied to the air-liquid interface. We show that,…
Nanofluidic systems show great promises for applications in energy conversion, where their performance can be enhanced by nanoscale liquid-solid slip. However, efficiency is also controlled by surface charge, which is known to reduce slip.…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
A solid-liquid-gas moving contact line is considered through a diffuse-interface model with the classical boundary condition of no-slip at the solid surface. Examination of the asymptotic behaviour as the contact line is approached shows…
The present work is an endeavour to determine analytically features of the stationary measure of a non-integrable zero-range process, and to investigate the possible existence of phase transitions for such a nonequilibrium model. The rates…