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The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…
We present a methodology that combines Mach-Zehnder interferometry, a custom relative humidity (RH) controlled chamber, and a confined two-dimensional droplet geometry to enable precise investigations of drying of complex fluids and the…
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…
A real-time recording setup combining exhaled breath VOC measurements by proton transfer reaction mass spectrometry (PTR-MS) with hemodynamic and respiratory data is presented. Continuous automatic sampling of exhaled breath is implemented…
Evaporation of multicomponent droplets is important in a wide range of applications, albeit complex, and requires a careful investigation. We experimentally and numerically investigate the evaporation characteristics of spherical,…
We carried out a study of the pressure dependence of the solidification temperature in nine pressure transmitting media that are liquid at ambient temperature, under pressures up to 2.3 GPa. These fluids are: 1:1 isopentane/n-pentane, 4:6…
We perform molecular dynamics and Monte Carlo simulations of two-dimensional melting with dipole-dipole interactions. Both static and dynamic behaviors are examined. In the isotropic liquid phase, the bond orientational correlation length 6…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
Liquid water and vitreous B$_2$O$_3$ are the endpoints of a continuous range of random networks in which hydrogen bonds gradually replace covalent bonds. Previous work has shown that glasses can be obtained by quenching in the range $x \le$…
We present molecular dynamics simulations studying the influence of pressure on the correlation between the constant-volume thermal equilibrium fluctuations of virial W and potential energy U, focusing on liquids that are not strongly…
We investigate the properties of water along the liquid/vapor coexistence line in the supercooled regime down to the no-man's land. Extensive molecular dynamics simulations of the TIP4P/2005 liquid/vapor interface in the range 198 -- 348 K…
In this paper we propose the Ising model to study the propagation of water in 2 dimensional (2D) petroleum reservoir in which each bond between its pores has the probability $p$ of being activated. We analyze the water movement pattern in…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
Supercooled water exhibits remarkably slow dynamics similar to the behavior observed for various glass-forming liquids. The local order of tetrahedral structures due to hydrogen-bonds (H-bonds) increases with decreasing temperature. Thus,…
The dynamics of hydrogen bonds among water molecules themselves and with the polar head groups (PHG) at a micellar surface have been investigated by long molecular dynamics simulations. The lifetime of the hydrogen bond between a PHG and a…
We propose a new flexible force field for water. The model in addition to the Lennard-Jones and electrostatic parameters, includes the flexibility of the OH bonds and angles. The parameters are selected to give the experimental values of…
Butanol, an alcohol which can be produced from biomass sources, has received recent interest as an alternative to gasoline for use in spark ignition engines and as a possible blending compound with fossil diesel or biodiesel. Therefore, the…
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to ambient conditions…
Neutron Compton Scattering measurements presented here of the momentum distribution of hydrogen in $KH_2PO_4$ (KDP) just above and well below the ferroelectric transition temperature show clearly that the proton is coherent over both sites…
At low concentrations of methanol in ethanol-methanol binary system, the molecular interactions are seen to be uniquely complex. It is observed that the ethanol aggregates are not strictly hydrogen-bonded complexes; dispersion forces also…