相关论文: Thermodynamic Description of Interfaces applying t…
Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modelling techniques rooted on quantum mechanics. We show that static geometries of stoichiometric…
The injection of liquid fuel at supercritical pressures is a relevant topic in combustion, but usually overlooked. In the past, the wrong assumption whereby the liquid experiments a fast transition to a supercritical state was made, thus…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
Diffuse-interface theory provides a foundation for the modeling and simulation of microstructure evolution in a very wide range of materials, and for the tracking/capturing of dynamic interfaces between different materials on larger scales.…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
High-fidelity flow boiling simulations are conducted in a vertical minichannel with offset strip fins (OSF) using R113 as a working fluid. Finite-element code PHASTA coupled with level set method for interface capturing is employed to model…
Premelting at the ice-polymer interfaces, in which a quasi-liquid layer (QLL) forms below the melting point, is strongly influenced by polymer surface chemistry; however, the molecular-scale mechanisms underlying these effects remain poorly…
Molecular dynamics simulations are used to study the behavior of closely-fitting spherical and ellipsoidal particles moving through a fluid-filled cylinder at nanometer scales. The particle, the cylinder wall and the fluid solvent are all…
We introduce a variation of the dissipative particle dynamics (DPD) thermostat that allows for controlling transport properties of molecular fluids. The standard DPD thermostat acts only on a relative velocity along the interatomic axis.…
We provide novel random surface density functional theory (RSDFT) formulation in the case of geometric heterogeneous surface of solid media which is essential for description of thermodynamic properties of confined fluids. The major…
Accurate estimation of surface wettability for various degrees of hydrophobicity becomes increasingly important in the molecular design of membrane. In this paper, we develop simple yet physically realistic model for estimating contact…
Based on recent studies on hydrophobic interactions, it is devoted to investigate the directional nature of hydrophobic interactions. It means that the hydrophobic interactions are dependent on the relative orientations as the solutes tend…
The structure of polymers at solid interfaces evolves over time, but the corresponding changes in their rheological properties remain poorly understood. Here, using a home-built quartz tuning fork atomic force microscope-based…
This study has numerically investigated the effect of surface wettability on two-phase immiscible flow and dynamics of droplet pinch-off in a T-junction microchannel using finite element method. A conservative level set method (CLSM) has…
The current resurgence in the phase diagram study beyond the critical point has questioned the conventional belief of supercritical fluid as a single phase with varying properties. On the same line, a novel two-phase approach has been…
Interfacial thermal transport is a critical bottleneck in nanoscale systems, where heat dissipation and energy efficiency are strongly modulated by molecular ordering at solid-liquid boundaries. Here, using atomistic simulations of…
The rate of melting of a solid and the rate of deformation of the resulting melt due to capillary forces are comparable in additive manufacturing applications. This dynamic structural change of a melting solid is extremely challenging to…
The dynamics of a thin layer of liquid, between a flat solid substrate and an infinitely-thick layer of saturated vapor, is examined. The liquid and vapor are two phases of the same fluid, governed by the diffuse-interface model. The…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…