Related papers: Room temperature compressibility and diffusivity o…
We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examine energetic, structural, and vibrational properties of these…
In this work, the molar volume thermal expansion coefficient of 60 room temperature ionic liquids is compared with their van der Waals volume Vw. Regular correlation can be discerned between the two quantities. An average free volume model,…
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…
In our recent works we proposed a theory of turbulence in inertial gas flow via the mean field effect of an intermolecular potential. We found that, in inertial flow, turbulence indeed spontaneously develops from a laminar initial…
We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…
It is argued that the van der Waals force exerted by the liquid and vapor/air on the molecules escaping from one phase into the other strongly affects the characteristics of evaporation. This is shown using two distinct descriptions of the…
Fluids confined in nanopores exhibit properties different from the properties of the same fluids in bulk, among these properties are the isothermal compressibility or elastic modulus. The modulus of a fluid in nanopores can be extracted…
Molecular simulation study of the heat capacity of metastable water between 100K and 300K Molecular simulations have been used to study the heat capacity of metastable liquid water at low temperature adsorbed on a smooth surface. These…
The diffusivity of water in aqueous cesium iodide solutions is larger than that in neat liquid water, and vice versa for sodium chloride solutions. Such peculiar ion-specific behavior, called anomalous diffusion, is not reproduced in…
A structural transformation in water upon compression was recently observed at the temperature $T=277$~K in the vicinity of the pressure $p \approx 2\;000$~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids \textbf{357}, 1677…
'A basic and basically unsolved problem in fluid dynamics is to determine the evolution of rising bubbles and falling drops of one miscible liquid in another' [1]. Here, we address this important literature gap and present the first theory…
Condensation is an important aspect of many flow applications due to the universal presence of humidity in the air at ambient conditions. For direct numerical simulations of such flows, simulating the gas phase as a mixture characterized by…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
The Lifshitz theory of van der Waals forces is utilized for the systematic calculation of the non-retarded room temperature Hamaker constants between 26 identical isotropic elemental metals that are embedded in vacuum or in pure water. The…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…
The generalized van der Waals equation of state for anisotropic liquids in porous media consists of two terms.One of them is based on the equation of state for hard spherocylinders in random porous media obtained from the scaled particle…
In recent years, research and development in nanoscale science and technology have grown significantly, with electrical transport playing a key role. A natural challenge for its description is to shed light on anomalous behaviours observed…
The evaporation of a tiny amount of water on the solid surface with different wettability has been studied by molecular dynamics simulations. We found that, as the surface changed from hydrophobicity to hydrophility, the evaporation speed…
Results from molecular dynamics simulations of two viscous molecular model liquids -- the Lewis-Wahnstrom model of ortho-terphenyl and an asymmetric dumbbell model -- are reported. We demonstrate that the liquids have a ``hidden''…