Using classical molecular dynamics simulations, we investigate the dielectric properties at interfaces of water with graphene, graphite, hexane, and water vapor. For graphite, we compare metallic and nonmetallic versions. At the vapor-liquid water and hexa ...
One of the biggest driving forces in cement research today is the mitigation of the CO2 emissions caused by its production. A potential solution to reduce the environmental impact is to replace cement with supplementary cementitious materials (SCMs). This ...
We present a comprehensive review of methods and applications of molecular simulations of interfacial systems. We give a detailed overview of the main techniques and major challenges in the following aspects of solid and fluid surfaces: adsorption at solid ...
Secondary electron emission (SEE) of solid materials due to electron bombardment is influenced by numerous properties of materials, where the surface condition plays a critical role in the value of secondary electron yield (SEY). Here, a 3D random microstr ...
Recent results of directional solidification experiments with Fe-Co alloys were not consistent with the presently accepted peritectic phase diagram. Therefore, the Fe-rich part of this phase diagram was re-examined. High-temperature gradient plane front so ...
An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 ...
Amorphous materials exhibit complex material properties with strongly nonlinear behaviors. Below a yield stress they behave as plastic solids, while they start to yield above a critical stress sigma(c). A key quantity controlling plasticity which is, howev ...
A detailed synchrotron X-ray diffraction (XRD) study performed with a single crystal of BaVS3 (barium vanadium trisulfide) in the temperature range between 10 and 295 K is reported. Aside from the known tetragonal–orthorhombic (240 K) and orthorhombic–mono ...
Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...
In this work we dive into key questions regarding the wetting of a nanoscale droplet which
provides fundamental understanding of Vapor-Liquid-Solid growth mode of nanowires. This
understanding is important to performreproducible NW fabrication and allow th ...
