相关论文: Molecular dynamic simulation on the density of tit…
Surface nanobubbles are stable gaseous phases in liquids that form on solid substrates. While their existence has been confirmed, there are many open questions related to their formation and dissolution processes along with their structures…
One of the long standing challenges in molecular simulation is the description of interfaces. On the molecular length scale, finite size effects significantly influence the properties of the interface such as its interfacial tension, which…
The existence of nanoscale ductility during the fracture of silicate glasses remains controversial. Here, based on molecular dynamics simulations coupled with topological constraint theory, we show that nano-ductility arises from the…
The widespread application of surface-attached nanobubbles and nanodroplets in biomedical engineering and nanotechnology is limited by numerous experimental challenges, in particular, the possibility of contamination in nucleation…
The use of ultra-thin, i.e., monolayer films plays an important role for the emerging field of nano-fluidics. Since the dynamics of such films is governed by the interplay between substrate-fluid and fluid-fluid interactions, the transport…
We have revisited the composition dependence of principal properties of liquid water-DMSO mixtures by using the isobaric-isothermal molecular dynamics computer simulations. A set of non-polarizable semi-flexible models for the DMSO molecule…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
Knowledge of thermal properties is essential to design and evaluate thermal systems and processes using nanofluids. This paper presents different analytical models to predict thermal conductivity and viscosity. The efforts have been made to…
We use molecular dynamics simulations to study the behavior of supercooled water subject to different stimuli from a diluted azobenzene hydrophobic probe. When the molecular motor does not fold, it acts as a passive probe, modifying 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…
This paper examines friction as a function of the sliding velocity and applied normal load from air to UHV in a scanning force microscope (SFM) experiment in which a sharp silicon tip slides against a flat Si(100) sample. Under ambient…
Understanding heat transfer characteristics of phase change and enhancing thermal energy transport in nanoscale are of great interest in both theoretical and practical applications. In the present study, we investigated the nanoscale…
Nanoporous metals or nanofoams are a promising material class that is considered for sensing, actuation, and catalysis. To date, they mostly based on simple noble metals such as nanoporous gold, which exhibit peculiar stress-strain response…
Silicon nanowires have attracted considerable interest due to their wide-ranging applications in nanoelectromechanical systems and nanoelectronics. Molecular dynamics simulations are powerful tools for studying the mechanical properties of…
CO2 cooling systems are the wave of the future for industrial refrigeration. CO2 refrigeration systems are gaining traction in recent years which involves heat transfer between CO2 and the base fluid. The high viscosity of CO2 is of…
The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through the comparison with sophisticated quantum mechanical calculations. Here a set of CLASS2 force field parameters…
We experimentally investigate drop impact dynamics onto different superhydrophobic surfaces, consisting of regular polymeric micropatterns and rough carbon nanofibers, with similar static contact angles. The main control parameters are the…
We collected literature data of thermal conductivity experimentally measured in ethylene glycol-based nanofluids and investigated the influence of concentration, temperature and nanoparticle size. We implemented statistical linear…
When a micron-sized magnetizable particle is introduced into a suspension of nanosized magnetic particles, the nanoparticles accumulate around the microparticle and form thick anisotropic clouds extended in the direction of the applied…
Water, the ubiquitous solvent, is also prominent in forming liquid solid interfaces with catalytically active surfaces, in particular with promoted oxides. We study the complex interface of a gold nanocatalyst, pinned by an F center on…