An empirical potential function for the interaction between univalent ions in water

A hydration-shell model has been developed for calculating the interaction energy between ions in water. The hydration shell around each ion contains a few tightly bound water molecules and a larger number of less tightly bound molecules. The energies of their interaction with the ion and the size of the hydration shell have been derived from published experimental data for ion-water clusters in the gas phase. An expression derived for the interaction energy of two univalent ions in water incorporates the following effects: a Lennard-Jones 6–12 interaction, a Coulomb interaction between the charges, the polarization of the hydration shells by a neighboring ion, and an energy term for the removal of water from the hydration shells when the hydration shells of two ions overlap. The effective dielectric constant at small ion-ion distances is the only adjustable parameter. Computed interaction energies for aqueous solutions of twelve alkali halides match experimental values, derived from conductimetric measurements, with an average error of ±14%.     

Thermodynamic properties of peptide solutions: 14. Partial molar expansibilities and isothermal compressibilities of some glycyl dipeptides in aqueous solution

The partial molar volumes at infinite dilution have been obtained for a series of glycyl dipeptides in aqueous solution at 15, 30, and 35°C. These results have been combined with data obtained at 25°C, that were reported earlier, to evaluate the partial molar expansibilities at infinite dilution for the dipeptides at 25°C. These quantities, along with the partial molar heat capacities and isentropic compressibilities at infinite dilution that were reported in previous studies, were used to derive the partial molar isothermal compressibilities at infinite dilution for the glycyl dipeptides at 25°C. The results obtained are rationalized in terms of the hydration of the constituent groups of the dipeptides.     

Verified analysis of hydration of electrolytes

Rigorous thermodynamic analysis of hydration parameters has been fulfilled. Water solutions of potassium chloride were studied in a wide range of concentrations from 0 to 23 wt.% in the temperature range 283.15–308.15 K by ultrasonic and densimetry measurements using heat capacity data at constant pressure. The structural characteristics of hydrated complexes are analyzed: hydration number, volume of the stoichiometric mixture of K⁺ and Cl^? ions without hydration shells, compressibility and molar volume of water in hydration spheres, and their concentration and temperature dependences. The mean pressure in the hydration spheres of KCl ions is shown to be about 350 atm at 298.15 K.     

Temperature dependences of heat capacity and volumetric characteristics of solutions of dipeptides in a water-dimethyl sulfoxide mixture

Temperature dependences of thermodynamic parameters characterizing intermolecular interactions in solutions of peptides are considered. It was observed that only in the case of glycylglycine do small additions of DMSO not cause a significant change of heat capacity volumetric characteristics of solutions. The nature of this effect depends on the structure of the peptides and the size of the side radicals. For the peptides -alanylglycine and -alanyl--alanine the values ofC _p2 ⁰ decrease significantly, and for peptides containing side alkyl radicals (DL--alanyl-DL--alanine andDL--alanyl-DL-valine) the addition of DMSO changes sharply the values of the partial molar volumes at infinite dilution.Institute of Chemistry of Nonaqueous Solutions, Russian Academy of Sciences, Ivanovo 153045. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 4, pp. 805–812, April, 1992.     

Study of wound dressing structure and hydration/dehydration properties

Hydrogels manufactured by radio-induced crosslinking and simultaneous sterilisation of hydrogels of PVP, PEG and agar, according to the Rosiak method, have many desirable properties for using as wound dressings. However, some properties need to be improved or better controlled. The membranes need to be strong enough to be freely used. Another important property to be controlled is the capacity of absorption of exudate and the kinetics of drying. Therefore, it was necessary to understand the role of main parameters (agar, PVP, PEG concentration and dose) in the structure of the net and in the hydration and dehydration properties. The structure of the membranes was studied by sol analysis and the hydrating/dehydrating properties were studied by isothermal thermogravimetric analysis. The gel content for all samples were always in agreement with expected values considering that only PVP undergoes crosslinking. The hydrating and dehydration results did not show variation with the tested parameters. It was concluded that the network was solely composed of crosslinked PVP plasticezed by the other compounds. The properties of hydration/dehydration is related rather to diffusion than to capillarity or osmose and to the chemical retention of water in the polymeric matrix.     

Interaction of DNA fragments with counterions in aqueous solution

Monte Carlo simulation of the hydration of metal ion—DMP⁻ and metal ion—9-methylguanine complexes was performed. A comparative analysis of the results for Na⁺ and K⁺ ions was carried out. The main stages of dissociation were revealed. The energy effects of dissociation were evaluated. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2174–2177, November, 1998.     

NH_4~+，尿素和聚乙二醇对蒙脱土的抑制膨胀作用

通过膨胀仪与粒度分布仪对NH_4~+, K~+，尿素和聚乙二醇（PEG）对蒙脱土／ 水悬浮体中土颗粒水化、膨胀及分钐的抑制作用进行了系统研究。发现NH_4~+与 K~+一样可通过嵌入蒙脱土晶体的六角网孔而产生相似的水化抑制作用。尿素随着 含量的升高对粘土水化产生更强的抑制作用，但存在一个最高点。PEG与K~+和 NH_4~+可形成复合物，产生协和的抑制作用，而尿素与PEG/K~+和PEG/NH_4~+的复 合是目前发现的最强的抑制蒙脱土水化分散与膨胀的体系。     

离子水化模型和水化能的计算

本文根据静电理论和晶体场理论将金属离子的水化分为水合和水溶剂化两个过程,水化能主要决定于这两个过程的能量变化,并由此推得水化能的计算公式。计算结果与实验值基本相符,从而证明这一模型是合理的。     

Calorimetry of portland cement with silica fume and gypsum additions

The use of active mineral additions is an important alternative in concrete design. Such use is not always appropriate, however, because the heat released during hydration reactions may on occasion affect the quality of the resulting concrete and, ultimately, structural durability. The effect of adding up to 20% silica fume on two ordinary Portland cements with very different mineralogical compositions is analyzed in the present paper. Excess gypsum was added in amounts such that its percentage by mass of SO₃ came to 7.0%. The chief techniques used in this study were heat conduction calorimetry and the Frattini test, supplemented with the determination of setting times and X-ray diffraction. The results obtained showed that replacing up to 20% of Portland cement with silica fume affected the rheology of the cement paste, measured in terms of water demand for normal consistency and setting times; the magnitude and direction of these effects depended on the mineralogical composition of the clinker. Hydration reactions were also observed be stimulated by silica fume, both directly and indirectly – the latter as a result of the early and very substantial pozzolanic activity of the addition and the former because of its morphology (tiny spheres) and large BET specific surface. This translated into such a significant rise in the amounts of total heat of hydration released per gram of Portland cement at early ages, that silica fume may be regarded in some cases to cause a synergistic calorific effect with the concomitant risk of hairline cracking. The addition of excess gypsum, in turn, while prompting and attenuation of the calorimetric pattern of the resulting pastes in all cases, caused the Portland cement to generate greater heat of hydration per gram, particularly in the case of Portland cement with a high C₃A content.