Related papers: Energy absorbency and phase stability during NaCl …
The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…
A field theoretic variational approach is introduced to study ion penetration into water-filled cylindrical nanopores in equilibrium with a bulk reservoir. It is shown that (i) an ion located in a neutral pore undergoes two opposing…
A new computational model for Sodium Chloride, the NaCl/{\epsilon}, is proposed. The Force Fields employed here for the description of the NaCl is based on a set of radial particle-particle pair potentials involving Lennard-Jones (LJ) and…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
By confining water in nanopores, so narrow that the liquid cannot freeze, it is possible to explore its properties well below its homogeneous nucleation temperature TH ~ 235 K. In particular, the dynamical parameters of water can be…
We investigate the hydrogen adsorption capacity of Na-coated carbon nanotubes (Na-SWCNTs) using first-principles electronic structure calculations at absolute temperature and pressure. A single Na atom is always found to occupy the hollow…
Cu2O nanorods have been deposited on soda-lime glass (SLG) substrates by the modified SILAR technique by varying the concentration of NaCl electrolyte into the precursor complex solution. The structural, electrical, and optical properties…
When an excess charge carrier is added to a one-dimensional (1D) semiconductor immersed in a polar solvent, the carrier can undergo self-localization into a large-radius adiabatic polaron. We explore the local optical absorption from the…
[Abridged] Observations of protoplanetary disks suggest that they are depleted in gas-phase CO. It has been posed that gas-phase CO is chemically consumed and converted into less volatile species through gas-grain processes. Observations of…
We analyze the AC electro-osmotic motion of a 1:1 aqueous solution, taking into account the difference in mobilities and diffusion coefficients between positive and negative ions. This model serves to understand the behavior of common…
We present a theory of vortex liquid-to-solid transition in homogeneous quasi 2D superconductors. The free energy is written as a functional l of density of zeroes of the fluctuating order parameter. The transition is weakly first-order and…
The hydration phase diagram for sodium cobalt oxyhydrate, Na0.3CoO2*yH2O (y=0, 0.6, 1.3), was determined as a function of relative humidity at 298K. It is found that greater than 75% relative humidity is needed for complete hydration of…
Despite its relevance in numerous natural and industrial processes, the solubility of molecular oxygen has never been directly measured in capillary condensed liquid water. In this article, we measure oxygen solubility in liquid water…
Within the quasichemical approach, the hydration free energy of an ion is decomposed into a chemical term accounting for ion specific ion-water interactions within the coordination sphere and nonspecific contributions accounting for packing…
An analysis of water clustering is used to study the quasi-2D percolation transition of water adsorbed at planar hydrophilic surfaces. Above the critical temperature of the layering transition (quasi-2D liquid-vapor phase transition of…
We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…
Weck et al. (1) report on the existence and stability fields of two superionic (SI) phases of H2O ice at high P-T (P-T) conditions, which has been a topic of static and dynamic experiments and theoretical calculations (see Ref. (2) and…
Reverse osmosis and nanofiltration are membrane-based methods that remove solutes from solvent, for instance they remove salts from water (desalination). In these methods, an applied pressure is the driving force for solvent to pass the…
Water electrolysis in a microsystem is observed and analyzed on a short-time scale ~10 us. Very unusual properties of the process are stressed. An extremely high current density is observed because the process is not limited by the…
We present Herschel/HIFI observations of nine transitions of \hho and \hheo towards six high-mass star-forming regions, obtained as part of the PRISMAS Key Program. Water vapor in translucent clouds is detected in absorption along every…