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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 influence of the external pressure and surface energy on the wetting transition at nanotextured interfaces is studied using molecular dynamics and continuum simulations. The surface roughness of the composite interface is introduced via…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conjunction with an instantaneous surface definition [A. P.…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
In this work, we first propose a diffuse-interface model for the freezing processes of three-phase flows in complex geometries, and the core of the model to intergratge the Navier-Stokes equations for fluid flows, a modified phase-field…
Understanding what happens inside the rippling and dancing surface of a liquid remains one of the great challenges of fluid dynamics. Using molecular dynamics (MD) we can pick apart the interface structure and understand surface tension. In…
Nanoconfined liquid crystals (LCs) and their nanocomposites are driving the next generation of photonic applications. Consequently, deepening our understanding of mesophase stability, defect topology, and the dynamic response of LCs at the…
Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces. We have…
Understanding the high-pressure phase behavior of carbon dioxide-hydrocarbon mixtures is of considerable interest owing to their wide range of applications. Under certain conditions, these systems are not amenable to direct visual…
Kinetic theory has long predicted that temperature inversion may happen in the vapor-phase for evaporation and condensation between two parallel plates, i.e., the vapor temperature at the condensation interface is higher than that at the…
Contrary to common assumptions, a transcritical domain exists during the early times of liquid hydrocarbon fuel injection at supercritical pressure. A sharp two-phase interface is sustained before substantial heating of the liquid. Thus,…
Predicting the spatial configuration of gas molecules in nanopores of shale formations is crucial for fluid flow forecasting and hydrocarbon reserves estimation. The key challenge in these tight formations is that the majority of the pore…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
Correlation effects arising during liquid infiltration into hydrophobic porous medium are considered. On the basis of these effects a mechanism of energy absorption at filling porous medium by nonwetting liquid is suggested. In accordance…
Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials…
We present a numerical method for interface-resolved simulations of evaporating two-fluid flows based on the volume-of-fluid (VoF) method. The method has been implemented in an efficient FFT-based two-fluid Navier-Stokes solver, using an…
We report on recent progress in the physical and numerical modeling of compressible two-phase flows that involve phase transition between the liquid and gaseous state of the fluid. The high-speed dynamics of cavitation bubbles is studied in…
We propose an accurate and energy-stable parametric finite element method for solving the sharp-interface continuum model of solid-state dewetting in three-dimensional space. The model describes the motion of the film\slash vapor interface…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…