A molecular dynamics study of uranyl hydration

Molecular dynamics calculations were carried out in order to investigate the hydration structure of uranyl in aqueous solution. The CF1 model of flexible water molecules is used. This model allows one to investigate a hydrolysis reaction for water molecules in the first uranyl hydration shell. Charge redistribution effects on hydrolysis products are also taken into account. We found five ligands in uranyl hydration shell, which is of bipyramidal pentacoordinated structure. The charge redistribution effects resulted in ligands of four water molecules and one hydroxyl, which was found closer to uranium than the other ligands.     

Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics

Simulations using ab initio quantum mechanical charge field molecular dynamics (QMCF MD) and classical molecular dynamics using two‐body and three‐body potentials were performed to investigate the hydration of the Ca²⁺ ion at different temperatures. Results from the simulations demonstrate significant effects of temperature on solution dynamics and the corresponding composition and structure of hydrated Ca²⁺. Substantial increase in ligand exchange events was observed in going from 273.15 K to 368.15 K, resulting in a redistribution of coordination numbers to lower values. The effect of temperature is also visible in a red‐shift of the ion‐oxygen stretching frequencies, reflecting weakened ligand binding. Even the moderate increase from ambient to body temperature leads to significant changes in the properties of Ca²⁺ in aqueous environment. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010     

State of Water in Hydration Spheres of Potassium Iodide

Ion hydration has been studied for potassium iodide solutions with concentrations from 0 to 51 wt.% at temperatures from 288.15 to 308.15 K based on ultrasonic measurements and molar adiabatic compressibility data. For hydration complexes, structural characteristics have been determined. The structure of noncoordinated water plays a significant role even in concentrated solutions. An electrostatic ion field has a strong effect on the temperature dependence of the molar volume of hydration water. A method for the precise determination of the total solvation boundary is presented.     

Colloidal microstructure of binary systems and model creams stabilized with an alkylpolyglucoside non-ionic emulsifier

The aim of this study was to examine the lyotropic potential of an alkylpolyglucoside mixed emulsifier (Cetearyl glucoside&Cetearyl alcohol), which belongs to the new generation of natural (sugar) surfactants, and to elaborate the potential stabilization mechanism and relation between the colloid microstructure and water distribution within the systems. Polarization and ordinary light as well as transmission electron microscopy, wide and small-angle X-ray diffraction, thermal analysis and rheological measurement were employed for the systems characterization.It was suggested that Cetearyl glucoside&Cetearyl alcohol stabilizes the o/w creams by synergistic effects of viscoelastic hydrophilic gel of lamellar type and lipophilic gel network built up from cetostearyl alcohol semi-hydrates as well as by lamellar liquid crystalline bilayers surrounding the oil droplets. The hydrophilic gel consists of mixed cetearyl glucoside/cetearyl alcohol crystalline bilayers entrapping the water interlamellarly by hydrogen bonding. It is also showed that oil addition into the chosen binary system influences the creams microstructure significantly, which particularly reflects onto the mode of water distribution within the creams and consequently their potential of skin hydration.     

Calorimetric studies of β-Ca2SiO4 hydration in solutions of electrolytes

The hydration of β-Ca₂SiO₄ stabilized by thermal treatment and barium addition was studied in CaCl₂, Ca(NO₃)₂ and BaCl₂ solutions. The heat evolution kinetics was followed by calorimetry. A considerable acceleration of the hydration process was found in the presence of electrolytes. The positive influence of barium ions was confirmed. The highest total heat output during the 3-day hydration was found for samples doped with 3 mole % BaO.     

稀土双(11-钨硅酸)钾的质子导电性研究(英)

研究了K13［Ln（SiW11O39）2］nH2O（Ln=La，Ce，Pr，Nd，Sm，Gd）的质子导电性研究表明其导电性不仅与物质本性有关，也与外界条件如温度、频率等有关，不同结构的杂多化合物给出不同结构的质子导电性．总结了质子导电性随温度、结晶水数目、频率的变化总趋势．基于实验数据得出一些重要结论，所得数据未见文献报道．     

Ultrasonic velocity hydration numbers of polyamines

Ultrasonic velocity hydration numbers of diamines, triamines and tetraamines and hydrochlorides of these amines were determined by measuring the maximum velocity of ultrasound in aqueous-ethanolic solutions. The results are interpreted on the basis of the hydrogen-bonded framework model of the water structure.     

Computational Study of Proton Transfer in Tautomers of 3‐ and 5‐Hydroxypyrazole Assisted by Water

The tautomerism of 3‐ and 5‐hydroxypyrazole is studied at the B3LYP, CCSD and G3B3 computational levels, including the gas phase, PCM–water effects, and proton transfer assisted by water molecules. To understand the propensity of tautomerization, hydrogen‐bond acidity and basicity of neutral species is approached by means of correlations between donor/acceptor ability and H‐bond interaction energies. Tautomerism processes are highly dependent on the solvent environment, and a significant reduction of the transition barriers upon solvation is seen. In addition, the inclusion of a single water molecule to assist proton transfer decreases the barriers between tautomers. Although the second water molecule further reduces those barriers, its effect is less appreciable than the first one. Neutral species present more stable minima than anionic and cationic species, but relatively similar transition barriers to anionic tautomers.     

Ratiometric detection of Raman hydration shell spectra

The micro‐structure of hydration shell of solute in water is significant for understanding the properties of aqueous solutions. However the spectra of hydration shell are difficult to be obtained. Herein, a novel Raman ratio spectra, which is obtained through dividing the Raman spectra of aqueous solutions from the spectrum of water, was applied to deduce the spectra of hydration shell of organic (acetone‐D6) and inorganic compounds (NaNO₃, NaSCN, NaClO₄, Na₂SO₄, NaCl) in water. Those spectra of the hydration shell were employed to study the micro‐structures of the first hydration shells of anions, the number of water molecules in the first hydration shell of free anions and acetone‐D6, and the aggregation behavior of ions in the concentrated aqueous NaNO₃. The number of water molecules in the hydration shell was supported by our molecular dynamic simulations. The Raman ratio spectra can be widely employed to obtain the spectra of the first hydration shell, and it is helpful to understand the micro‐structure of aqueous solutions. Copyright © 2016 John Wiley & Sons, Ltd.