Quantum chemical studies of the hydration of Sr2+ in vacuum and aqueous solution

The geometric structures of gas-phase Sr(2+) hydrates are calculated quantum chemically by using hybrid (B3LYP) and meta-GGA (TPSS) density functional theory, and a range of thermodynamic data (including sequential bond enthalpies, entropies and free energies for the reactions Sr(2+)(H(2)O)(n-1)+H(2)O→Sr(2+)(H(2)O)(n)) are shown to be in excellent agreement with experiment. When the number of coordinating water molecules exceeds six, such that water begins to occupy the second solvation shell, it is found that detailed analysis based on both geometrical and conformational entropy is required in order to confidently identify the experimentally observed structures. The significant increase in coordination number observed experimentally between the gas- and aqueous-phase species is successfully reproduced, as is the first solvation shell geometry. Inaccurate second shell geometries imply that larger model systems may be required to achieve agreement with experiment. Candidate species for on-going computational studies of the interaction of hydrated Sr(2+) with brucite surfaces have been identified.     

Determination of heptacaine hydrochloride in solution using nuclear analytical methods

The applicability of two nuclear analytical methods for the determination of hepatacaine hydrochloride in solution was studied, i. e. radionuclide X-ray fluorescence analysis and radiometric titrations based on precipitate formations. Methods used were evaluated on the basis of obtained sensitivity values.     

Interaction of three pradimicin derivatives with divalent cations in aqueous solution

This study focused on further analysis of the aggregation behavior of pradimicin derivatives and their interaction with cations in aqueous solution. BMY was compared with two other pradimicin antibiotics (T2 and FB) with the same aglycone moiety but consisting of different substitute groups. The surface tension measurement showed a clear critical micelle concentration at 1-2 mM of the BMY aqueous solution. The role of Zn2+ in replacing the Ca2+ was examined using 1H nuclear magnetic resonance (NMR) method. From changes in the NMR spectrum and precipitability, it was concluded that zinc ion has lower affinity and higher precipitating ability to BMY than the divalent cations of alkaline earth metal. The aggregation behavior of T2 and FB in aqueous solution was also studied using NMR method. The results suggest that the supramolecular behavior of T2 is similar to BMY whether or not Ca2+ ions are present in solution and that there are two binding sites for calcium ions in a T2 molecule. Unlike BMY and T2, the NMR spectrum of FB does not show distinct change upon Ca2+ addition. The interaction of pradimicin antibiotics with divalent metal ions was thought to be related to ionic electronegativity and to the amphoteric property of the antibiotics.     

Thermodynamic modeling for the removal of Cs+, Sr2+, Ca2+and Mg2+ions from aqueous waste solutions using zeolite A</p> </p>

Summary The batch removal ofCs⁺, Sr²⁺, Ca²⁺and Mg²⁺ions from aqueous solutions using synthetic zeolite A was investigated. The influence of the initial ion concentration, pH and temperature was studied. The obtained isotherm data have been correlated with Langumir, Freundlich, and Dubinin-Radushkevich(D-R) isotherm models. The effect of the temperature on the equilibrium distribution values has been utilized to evaluate the standard thermodynamic parameters such as free energy (DG), enthalpy (DH) and entropy (DS). Based on the D-R isotherm expression, the maximum ion-exchange capacity and the mean free energy of each studied ion has been determined. The selectivity sequence, deduced from the equilibrium isotherm data is: Sr²⁺>Ca²⁺>Mg²⁺>Cs⁺>Na⁺.</p> </p>     

Selenium research in mammals using nuclear analytical methods and related techniques in conjunction with biochemical procedures

Due to the essential functions of selenium-containing enzymes and the relationships between changes in the selenium status and diseases, the determination of the element and its compounds is of great interest. Radiotracer studies with ⁷⁵Se have been valuable tools in selenium research. NAA and ICP-MS allow both total element and stable isotope measurements. ICP-MS in conjunction with chromatographic separation techniques and gel electrophoretic procedures coupled with scanning methods such as XRF, PIXE and laser ablation ICP-MS have been used in the determination of the selenium compounds. In this survey the application of these methods in selenium research is discussed with the help of examples on the regulation of the selenium metabolism and the detection and investigation of novel selenium-containing proteins. This revised version was published online in August 2006 with corrections to the Cover Date.     

Fabrication of reusable sensor for detection of Cu2+ in an aqueous solution using a self-assembled monolayer with surface plasmon resonance spectroscopy

The proposed procedure for recycling the sensor surface consists of (1) the self-assembly of 2-aminoethanethiol hydrochloride (AET) on the Au substrate, (2) the neutralization of zwitterion-like species, -NH3+Cl- to -NH2 by treatment with a NaOH solution (pH 11), (3) the detection of Cu2+ on the NaOH-treated AET-Au substrate, and finally (4) regeneration of the sensor surface from [-NH2--> Cu2+] to [-NH3+Cl-] by treatment with 1 M HCl.     

Optimizing the degradation of dichlorvos in aqueous solution using nZVI DTPA+H2O2 and its detection using ac conductivity measurement with the help of response surface methodology

Degradation of organic pollutants in wastewater is a common subject of discussion under advanced oxidation process. To detect the degradation of colourless organic pollutants conventional analytical techniques are available but their sophistication makes it difficult to pursue in all form of chemical laboratories. In the present study it was found that during degradation of Dichlorvos using diethylene triamine pent acetic acid (DTPA) stabilized nano zero valent iron (nZVI), COD removal and ac conductivity change has been done simultaneously. In this degradation study the heterogeneous Fenton type oxidation method was employed and an LCR circuit (which contains inductor, capacitor and resistor) was used to measure the ac conductivity. This study aims to find out a correlation between ac conductivity and COD removal using simple response surface methodology (RSM) so that the degradation of colourless pollutants can be estimated easily and also to identify the best processing parameters to optimise Dichlorvos degradation. It was found that COD removal in most of all cases, was more than 60% when the change in final ac conductivity more than 600% with respect to initial value. All of the experimental results were in good accord with the projected outcome.     

Evaluation of a new magnetic zeolite composite for removal of Cs+ and Sr2+ from aqueous solutions: Kinetic,equilibrium and thermodynamic studies

In this research, a new magnetic zeolite composite (MZC) was prepared by the chemical co-precipitation of Fe²⁺ and Fe³⁺ in the presence of zeolite A. The materials were characterized by XRD, XRF, FT-IR, DTG, SEM and VSM. The capability of the composite for the removal of Cs⁺ and Sr²⁺ from aqueous solution based on magnetically assisted separation was evaluated. Adsorption studies were performed to assess the effect of relevant parameters, including pH, initial ion concentration, contact time and temperature. The kinetic data of the system were well fitted to a pseudo-second-order model, which indicates a faster kinetic sorption, by the composite. By comparison of the adsorption capacity of MZC to zeolite A, it was concluded that the iron oxide contributed to the uptake of Cs⁺ and Sr²⁺. After each adsorption experiment, the magnetic composite was efficiently separated from the solution by an easy, fast and simple magnetic separation process by a permanent magnet.     

Atmospheric aerosol studies in southern Norway using size-fractonating smapling devices and nuclear analytical techniques

Atmospheric aerosol samples were collected during spring sampling campaigns in 1988 and 1989 at Birkenes and Nordmoen in southern Norway. The aerosol collectors used included stacked filter units (SFUs), a low volume sampler (referred to as ILVS), which consists of a filter preceded by three impaction stages, and an 11-stage Berner low-pressure impactor (LPI). All samples were analyzed for up to about 40 elements by INAA and PIXE. The resuls obtained from parallel samplings were intercompared in terms of ratios ILVS/SFU and LPI/SFU, whereby these ratios were calculated separately for the coarse and fine size fractions. For the ILVS/SFU parallel samplings, excellent agreement was observed between the results for the fine fraction, with the overall mean average ratio (based on 21 samples and 22 elements) being 0.99±0.10. For the coarse fraction, the overall mean ILVS/SFU ratio (based on 21 elements) was 0.75±0.13. This low result is explained by different upper-particle-size cut-offs of the two samplers. For the parallel samplings with LPI and SFU, the agreement was poorer, but still reasonable. The atmospheric concentrations observed at the two sites in the two campaigns and also the LPI size distributions for the various elements are discussed briefly.     

Thermodynamic quantities for the interaction of SO 4 2− with H+ and Na+ in aqueous solution from 150 to 320°C

The aqueous reactions,

Adsorption of indigo carmine from aqueous solution using coal fly ash and zeolite from fly ash

Coal fly ash, a waste generated at the Figueira coal-fired electric power plant located in Brazil, was used to synthesize zeolite by hydrothermal treatment with NaOH solution at 100 °C for 24 h. The fly ash (FA) and this synthesized zeolite (ZM) that was characterized predominantly as hydroxy-sodalite were used as adsorbents for anionic dye indigo carmine from aqueous solutions. The samples were analyzed by instrumental neutron activation analysis (INAA) for the determination of As, Co, Fe, La, Mo, Na, Sb, Sc, Sm, Th, U and Zn. Effects of contact time and initial dye concentration were evaluated in the adsorption processes. The kinetics studies indicated that the adsorption followed the pseudo-second order kinetics and that surface adsorption and intraparticle diffusion were involved in the adsorption mechanism for both the adsorbents. The Langmuir isotherm model provided the best correlation of the experimental data. The maximum adsorption capacity was found to be 1.48 mg L⁻¹ for FA and 1.23 mg L⁻¹ for ZM. Laboratory leaching and solubilization tests conducted to classify this ZM as if was a waste residue according to the Brazilian regulation classified it as a residue non-hazardous and non-inert.     

Structural parameters of close surroundings of Sr2+ and Ba2+ ions in aqueous solutions of their salts

Published data on various techniques of studying structural characteristics of close surroundings of strontium(II) and barium(II) ions in aqueous solutions of their salts under standard conditions (coordination numbers, interparticle distances, parameters of the second coordination sphere, and ionic association types) have been generalized. It has been concluded that the Sr²⁺ ion coordinates eight water molecules in the first coordination sphere, and the Ba²⁺ ion, nine water molecules, at average distances of 0.262 and 0.283 nm, respectively. Both ions form the second coordination sphere at average distances of 0.493 and 0.500 nm, respectively. There is a well-pronounced trend to the formation of ion pairs.     

Hydration and contact ion pairing of Ca2+ with Cl- in supercritical aqueous solution

X-ray absorption fine structure (XAFS) spectroscopy was used to measure the first-shell structure about Ca2+ in high-temperature aqueous solution. XAFS spectra were acquired at the Ca K edge at temperatures up to 400 degrees C and pressures up to 350 bars. For the system at 400 degrees C, both Ca (4038.5 eV) and Cl (2822.4 eV) K-edge data were acquired and a global model was used to fit the two independent sets of XAFS data. Measurements were made at the bending magnet beamline (sector 20) at the Advanced Photon Source, Argonne. Above 250 degrees C, a significant number of Ca2+-Cl- direct contact ion pairs form in agreement with existing thermodynamic data for this system. For a 1 m CaCl2 solution at 400 degrees C, the mean coordination structure about Ca2+ contains 3.2+/-0.6 water molecules at an average Ca-O distance of 2.356+/-0.026 A and 1.8+/-0.7 Cl- at a Ca-Cl distance of 2.677+/-0.007 A. An evaluation of the Ca and Cl preedge and near-edge (x-ray absorption structure) spectra provided further confirmation of the change in the Ca2+ first-shell structure and symmetry. Overall these measurements provide a structural basis for understanding solvation of Ca2+ in hydrothermal systems. These results also provide important new insights into the structural aspects of Ca2+ ion pairing that are the basis of many biological processes under ambient conditions.     

Influence of wettability and surface charge on the interaction between an aqueous electrolyte solution and a solid surface

The hydrodynamic drainage force of a Newtonian aqueous electrolyte solution squeezed between two surfaces of different wettability was measured using the AFM colloidal probe technique. The surface hydrophobicity, roughness, polarity and approach velocity, and thus the shearing rate of the liquid, were controlled. A direct relationship between the mobility of the aqueous electrolyte solution close to the surfaces and the hydrophobicity of the surfaces was not established. We predict that the mobility of the liquid depends in a more complex fashion on the polarity and charge of the surfaces and on the properties of the electrolyte.     

MnO2 electrodeposition at the positive electrode of zinc-ion aqueous battery containing Zn2+ and Mn2+ cations

Journal of Solid State Electrochemistry - Effects of MnO2 electrodeposition on α, β, γ, and δ-MnO2 polymorphs from aqueous zinc sulfate solution with manganese sulfate additive...