Related papers: Room temperature compressibility and diffusivity o…
The isothermal compressibility of a general crystal is derived and discussed within (classical) density functional theory. Starting from the microscopic particle density, we carefully coarse grain to obtain the thermodynamic compressibility…
Motivated by an experimental finding on the density of supercooled water at high pressure [O. Mishima, J. Chem. Phys. 133, 144503 (2010)] we performed atomistic molecular dynamics simulations study of bulk water in the isothermal-isobaric…
Accurate prediction of the water properties from a low-cost ab-initio method still a foremost problem for chemists and physicist. Though density functional approaches starting from semilocal to hybrid functionals are tested, those are not…
The work is devoted to the investigation of properties of water vapor. The main attention is focused on the physical nature of its effective polarizability and heat capacity at constant volume. We show that the specific temperature…
In this work, the molar volume thermal expansion coefficient of 59 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,…
In the quest to understand the basic universal features of compressible convection, one would like to disentangle genuine consequences of compression from spatial variations of transport properties. In the present work, we consider a very…
The physical approach of a small particle (virus, medical drug) to the cell membrane represents the crucial first step before active internalization and is governed by thermal diffusion. Using a fully analytical theory we show that the…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
Water is an unusual liquid. Its thermophysical properties are non-monotonic with temperature T and pressure p. It's not been known how water's behaviors are encoded in its molecules. We give a statistical physics model, Cage Water, which…
For the water-air system, the bulk density ratio is as high as about 1000; no model can fully tackle such a high density ratio system. In the Navier-Stokes and Euler equations, the density $\rho$ within the water-air interface is assumed to…
A classical model for water-gas flows in porous media is considered. The degenerate coupled system of equations obtained by mass conservation is usually approximated by finite volume schemes in the oil reservoir simulations. The convergence…
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal…
The hydrogen dimer, (H2)2, is among the most weakly bound van der Waals complexes and a prototype species for first principles ab initio studies. The detection of the (H2)2 infrared absorption spectrum was reported more than thirty years…
In contrast to the abundance of work on the anomalous behavior of water, the relationship between the water's thermodynamic anomalies and kinetics of phase transition from metastable water is relatively unexplored. In this work, we have…
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…
Water is the most important liquid in the Universe. At the same time it is the most anomalous liquid. It demonstrates several dozens of anomalies, among which are density anomaly, diffusion anomaly etc. Anomalous behavior of water is a…
We discuss thermal and active fluctuations of a compressible bilayer vesicle by using the results of hydrodynamic theory for vesicles. Coupled Langevin equations for the membrane deformation and the density fields are employed to calculate…
Within the framework of density functional theory, the inclusion of exact exchange and non-local van der Waals/dispersion (vdW) interactions is crucial for predicting a microscopic structure of ambient liquid water that quantitatively…
The equation of state for dense fluids has been derived within the framework of the Sutherland and Katz potential models. The equation quantitatively agrees with experimental data on the isothermal compression of water under extrapolation…
We consider the possibilities for prediction of liquids' density under pressure basing on the inverse reduced fluctuations parameter, which is directly connected with the isothermal compressibility. This quantity can be determined basing on…