Hydration numbers of calcium ions are determined from extensive measurements of colligative properties of water solutions of calcium salts. The hydration numbers reported refer to the average number of water molecules that are bound sufficiently strongly to calcium ions so as to be removed from the solvent and become part of the solute. Contrary to common descriptions of deviations from ideal b...

Implicit solvent models are increasingly popular for estimating aqueous solvation (hydration) free energies in molecular simulations and other applications. In many cases, parameters for these models are derived to reproduce experimental values for small molecule hydration free energies. Often, these hydration free energies are computed for a single solute conformation, neglecting solute confor...

The solvation of prilocaine has been investigated in pure water and in an amphiphilic methanol/water solution using a combination of neutron diffraction with isotopic substitution augmented by Empirical Potential Structure Refinement (EPSR) simulations. This combination of techniques allows for details of the solvation structure on the atomic scale to be unravelled. The hydration of prilocaine ...

We have studied the hydration and diffusion of the hydroxyl radical OH0 in water using classical molecular dynamics. We report the atomic radial distribution functions, hydrogen-bond distributions, angular distribution functions, and lifetimes of the hydration structures. The most frequent hydration structure in the OH0 has one water molecule bound to the OH0 oxygen (57% of the time), and one w...

The initial microscale mechanisms and materials interfacial process responsible for hydration of calcium silicates are poorly understood even in model systems. The lack of a measured microscale chemical signature has confounded understanding of growth mechanisms and kinetics for microreaction volumes. Here, we use Raman and optical spectroscopies to quantify hydration and environmental carbonat...

This work investigates the impact of mud from a zinc-plating plant and zeolite saturated with zinc on early hydration processes of ordinary Portland cement. During the first 48 hours of hydration, the addition of mud significantly affects the cement hydration kinetics. The partial replacement of cement with zeolite saturated with zinc ions, reduces the negative impact of mud on the hydration pr...

This study aimed to evaluate and compare the hydration states prior to different sporting events (training sessions, friendly and official matches) in elite female soccer players and relate that to the importance that the player attached to the hydration state as a determinant of sports performance. The hydration state of 17 female elite soccer players (age: 21.5 ± 3 years; body mass: 62 ± 6 kg...

Kinetic isotope effects (KIEs) during the inorganic hydration of carbon dioxide (CO2) in aqueous solution cause reduced stable carbon and oxygen isotope ratios (C=C and O=O) in the reaction product carbonic acid (H2CO3) or bicarbonate ion (HCO 3 ), relative to CO2. While such KIEs are of importance in various physicochemical, geochemical, and biological systems, very few experimental and theore...

Isopropyl alcohol has been called the first petrochemical (IARC, 1992). It can be prepared via three different methods: indirect hydration of propylene, direct hydration of propylene, and catalytic hydrogenation of acetone. Indirect hydration, also called the sulfuric-acid process, was the only method used to produce isopropanol worldwide until the first commercial direct-hydration process was ...

With the final goal set at theoretical elucidation of experimentally observed isotope salt effects, molecular orbital calculations were performed to estimate the 18 O/16 O and D/H isotopic reduced partition function ratios (RPFRs) of water molecules around lithium, sodium, and potassium ions. As model water molecules in the ith hydration sphere of the cation in aqueous solutions containing that...