Related papers: Energy absorbency and phase stability during NaCl …
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
We develop a series of approximations to calculate free energy of a polar liquid. We show that long range nature of dipole interactions between the molecules leads to para-electric state instability at low temperatures and to a second-order…
We present a comprehensive density-functional theory study addressing the adsorption, dissociation and successive diffusion of water molecules on the two regular terminations of SrTiO3(001). Combining the obtained supercell-geometry…
Transient Grating experiments performed on supercooled LiCl, RH2O solutions with R>6 reveal the existence of a strong, short time, extra signal which superposes to the normal signal observed for the R=6 solution and other glass forming…
Periodic supercell models of electric double layers formed at the interface between a charged surface and an electrolyte are subject to serious finite size errors and require certain adjustments in the treatment of the long-range…
We report the evidence of proton incorporations in a newly-discovered cobalt oxyhydrate superconductor. During the hydration process for Na$_{0.32}$CoO$_{2}$ by the direct reaction with water liquid, it was shown that substantial NaOH was…
The transfer of charges, including electrons and holes, is a key step in heterogeneous catalysis, taking part in the reduction and oxidation of adsorbate species on catalyst surfaces. In plasmonic catalysis, electrons can transfer from…
We report 23Na NMR studies of the polycrystalline samples of double-layer hydrated cobalt oxides NaxCoO2.yH2O (x ~ 0.35 and y ~ 1.3) with the superconducting transition temperatures Tc < 1.8K and ~4.5K, and the dehydrated NaxCoO2 (x ~…
When an ice crystal is born from liquid water two key changes occur: (i) the molecules order; and (ii) the mobility of the molecules drops as they adopt their lattice positions. Most research on ice nucleation (and crystallization in…
We present a detailed model for the thermal balance, chemistry, and radiative transfer within quiescent dense molecular cloud cores that contain a central protostar. Large variations in the gas temperature are expected to affect the…
Water interactions with organic surfaces are of central importance in biological systems and many Earth system processes. Here we describe experimental studies of water collisions and uptake kinetics on liquid and solid butanol from 160 to…
The effects of ionic ordering in DNA water solutions are studied by conductivity experiments. The conductivity measurements are performed for the solutions of DNA with KCl salt in the temperature range from 28 to 70 C. Salt concentration…
An atomistic effective Hamiltonian technique is used to investigate the finite-temperature energy storage properties of a ferroelectric nanocomposite consisting of an array of BaTiO$_{3}$ nanowires embedded in a SrTiO$_{3}$ matrix, for…
The presence of salt in ocean water strongly affects the melt rate and the shape evolution of ice, both of utmost relevance in geophysical and ocean flow and thus for the climate. To get a better quantitative understanding of the physical…
Silicon nanocrystals with diameters between 1 and 3 nm and surfaces passivated by chlorine or a mixture of chlorine and hydrogen were modeled using density functional theory, and their properties compared with those of fully hydrogenated…
The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_142, whose atoms are distributed in two (surface and inner)…
The nonlinear polaronic response of electrons solvated in liquid 2-propanol is studied by two-dimensional terahertz spectroscopy. Solvated electrons with a concentration of c$_e \approx$ 800 $\mu$M are generated by femtosecond…
Rates of aggregation of dodecane-in-water (d/w) nanoemulsions stabilized with 7.5 mM sodium dodecylsulfate (SDS) are evaluated beyond 500 mM NaCl. As in the case of hexadecane-in-water (h/w) emulsions, it is found that flocculation rates…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…