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Extensive molecular dynamics computer simulations have been conducted for ethanol-water liquid mixtures in the water-rich side of the composition range, with 10, 20 and 30 mol % of the alcohol, at temperatures between room temperature and…
The use of metamaterial as a way to mitigate the negative effects of absorption in metals on the Purcell effect in metal-dielectric structures is investigated. A layered metal-dielectric structure is considered as an anisotropic medium in…
Proton ordering in water ice is a paradigmatic order-disorder transition in a locally constrained system. The ice rules require exactly two hydrogens close to each oxygen, restricting the disorder to an exponentially large yet strongly…
The surface charge of a water interface determines many fundamental processes in physical chemistry and interface science, and it has been intensively studied for over a hundred years. We summarize experimental methods to characterize the…
Water behaves very differently at surfaces and under extreme confinement, but the boundary between these two regimes has remained unclear. Despite evidence that interfacial effects persist under sub-nanometre confinement, the…
Water's ability to self-dissociate into H$_3$O$^+$ and OH$^-$ ions is central to acid-base chemistry and bioenergetics. Recent experimental advances have enabled the confinement of water down to the nanometre scale, even to the…
The separation of liquid mixture has been studied for a long time. Separation proceeds based on the difference in physical properties including pore size and electrostatic interaction. Therefore, there are many difficulties in separation of…
Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry highly relevant. In this work, we investigate the hydrogen…
In alloys exhibiting substitutional disorder, the variety of atomic environments manifests itself as a `disorder broadening' in their core level binding energy spectra. Disorder broadening can be measured experimentally, and in principle…
A theoretical model for the effect of water hydrogen bonding on the thermodynamics of hydrophobic hydration is proposed as a combination of the classical density functional theory with the recently developed probabilistic approach to water…
A theoretical study is made on He scattering from three fundamental classes of disordered ad-layers: (a) Translationally random adsorbates, (b) disordered compact islands and (c) fractal submonolayers. The implications of the results to…
The line tension of an electrolyte wetting a non-polar substrate is computed analytically and numerically. The results show that, depending on the value of the apparent contact angle, positive or negative line tension values may be…
The theoretical description of the thermodynamics of water is challenged by the structural transition towards tetrahedral symmetry at ambient conditions. As perturbation theories typically assume a spherically symmetric reference fluid,…
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…
Intermolecular polarization interactions in water are determined using a minimal atomic multipole model constructed with distributed polarizabilities. Hydrogen bonding and other properties of water-water interactions are reproduced to fine…
$\delta$-AlOOH ($\delta$) is a high-pressure hydrous phase that participates in the deep geological water cycle. At 0 GPa, $\delta$ has asymmetric hydrogen bonds (H-bonds). Under pressure, it exhibits H-bond disordering, tunneling, and…
The modification of the potential-energy surface (PES) of H_2 dissociation over Pd(100) as induced by the presence of a (2x2) S adlayer is investigated by density-functional theory and the linear augmented plane wave method. It is shown…
We study the phase diagram of a system of spherical particles interacting in three dimensions through a potential consisting of a strict hard core plus a linear repulsive shoulder at larger distances. The phase diagram (obtained…
Hydrogen produced from the photocatalytic splitting of water is one of the reliable alternatives to replace the polluting fossil and the radioactive nuclear fuels. Here, we provide unequivocal evidence for the existence of blue- and…
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure of the hydrogen bonded network of hydrating water molecules.…