Search results for "Bonding"
showing 10 items of 996 documents
Polyacrylates in aqueous solution. The dependence of protonation on molecular weight, ionic medium and ionic strength
2003
Abstract The protonation constants of polyacrylates with different molecular weights ( W =2000–750 000 Da) were determined in different ionic media (alkali metal chlorides and nitrates, tetraalkylammonium chlorides), at 25 °C, by potentiometric measurements (H + –glass electrode). Literature data were also considered. Different models used to analyse protonation data were compared: the first was the modified Henderson–Hasselbalch two-parameter equation, and the second was the three-parameter equation proposed by Hogfeldt. The dependence on the ionic strength of the different supporting electrolytes and all the protonation parameters involved in the two models showed the trend Et 4 N + ≫Li +…
Uranium(VI) sequestration by polyacrylic and fulvic acids in aqueous solution
2011
Stability data on the formation of dioxouranium(VI) species with polyacrylic (PAA) and fulvic acids (FA) are reported with the aim to define quantitatively the sequestering capacity of these high molecular weight synthetic and naturally occurring ligands toward uranium(VI), in aqueous solution. Investigations were carried out at t = 25 °C in NaCl medium at different ionic strengths and in absence of supporting electrolyte for uranyl–fulvate (\( {{\text{UO}}_{2}}^{2+} \)–FA) and uranyl–polyacrylate (\( {{\text{UO}}_{ 2}}^{ 2+ } \)–PAA, PAA MW 2 kDa) systems, respectively. The experimental data are consistent with the following speciation models for the two systems investigated: (i) UO2(FA1),…
Modeling of Point Defects in Corundum Crystals
1994
Several different approaches including Hartree-Fock ab initio cluster calculations, semiempirical INDO calculations, and atom-atom potentials were used for modeling of the spatial and electronic structure as well as migration mechanisms of both intrinsic defects (self-trapped and defect-trapped holes, O and Al vacancies) and impurities (transition-metal ions like Co, Fe, Mg, Mn, Ti). The atomic structure of all hole centers is found to be similar to V[sub K] centers in alkali halides (two-site model); their formation is energetically favorable. The energy required for 60[degree] hole reorientations inside the basic oxygen triangles is found to be similar to both the energy for hops between …
Ion equilibrium in lichen surrounding.
2003
In laboratory conditions, the ionic equilibriums between a solution and a cation-active layer of epiphytic lichens Hypogymnia physodes immersed in the solution were examined. It was found that such equilibriums, due to exchange of mobile cations: H, Na, K, Ca, and Mg, are established in natural conditions between a lichen and atmospheric water.
Ab initio study of the C60+Na system
2004
Abstract In this work we present the first CAS-CI calculation of the potential-electronic curves for the lowest states of the C 60 +Na system using a set of local orbitals. These orbitals permit to select a small active space describing the ionic interaction between the C 60 and the Na atom. A binding energy of about 3 eV has been found, a value substantially larger than previous theoretical results.
Metal-support and preparation influence on the structural and electronic properties of gold catalysts
2006
Abstract Nanostructured gold catalysts supported on CeO2 and SiO2 were prepared by the deposition–precipitation (DP) and the solvated metal atom dispersion (SMAD) techniques. The structural and electronic properties of the catalysts were investigated by X-ray diffraction (XRD), X-ray absorption spectroscopy (XAS) and X-ray photoelectron spectroscopy (XPS). Gold was found as small metal nanoparticles (cluster size ∼2 nm) in the SMAD-prepared samples and in ionic state in the DP catalysts. The catalytic activity of the samples was tested in the reaction of low temperature CO oxidation. Gold nanosized particles in a pure metallic state exhibited a worse catalytic performance, both on ceria and…
Bile acid–cysteamine conjugates: Structural properties, gelation, and toxicity evaluation
2011
Abstract Design, synthesis, and characterization of six novel bile acid–cysteamine conjugates together with investigation of their structural studies, gelation properties, and preliminary toxicity evaluation, are reported. Solid state properties of selected compounds were studied by means of X-ray diffraction and 13C CPMAS NMR spectroscopy. N-(2-thioethyl)-3α,7α,12α-trihydroxy-5β-cholan-24-amide was shown to exhibit (pseudo)polymorphism, and a single crystal structure of its non-stoichiometric hydrate is reported herein. Cholyl and dehydrocholyl derivatives bearing three functionalities in their steroidal backbone were shown to undergo self-assembly leading to gelation in certain organic so…
Emocionālā statusa un saiknes ar jaundzimušo salīdzinājums sievietēm pēc dzemdībām pa dabiskiem ceļiem un pēc ķeizargrieziena operācijas
2017
Pētījuma mērķis bija izpētīt, vai dzemdību veids – ķeizargrieziens vai dzemdības pa dabīgiem ceļiem, ietekmē mātes pēcdzemdību psiho-emocionālo status un mātes-bērna saiknes izveidošanos. Mātes emocionālais stāvoklis tika novērtēts ar tā saucamo Edinburgas Pēcdzemdību Depresijas Skalu (EPDS). Skala tika iekļauta pētījumā izmantotā anketā, kuru aizpildīja pētījuma dalībnieces. Ar EPDS nosaka mātes risku uz pēcdzemdību depresijas attīstību, kur iegūto punktu skaitu interpretē sekojoši: 0-9 punkti nozīmē zemu, 9-13 vidējo un >13 punktiem augstu risku uz pēcdzemdību depresijas attīstību. Pēcdzemdību perioda pirmās nedēļas laikā siviete stresa rezultātā var piedzīvot tā saucamo “Baby Blues”, jeb…
Comparative analysis of the electronic structures of mono- and bi-atomic chains of IV, III–V and II–VI group elements calculated using the DFT LCAO a…
2015
Using the first principle non-relativistic linear combination of atomic orbitals (LCAO) and relativistic linearized augmented cylindrical wave (LACW) methods, the band structure of the covalent and partially ionic ANB8−N single atom width chain is calculated. Both the LCAO and LACW methods show that the chains of C, Si, Ge, Sn, and Pb are metallic. However, there is a great difference between the relativistic and non-relativistic band structures. The π bands crossing the Fermi level are orbitally doubly degenerate in the non-relativistic model. The relativistic LACW calculations demonstrate that the spin and orbital motion of electrons are coupled, thereby splitting the π bands. The spin–or…
<title>Functional models of electrochromic devices: cycling capacity and degradation</title>
1997
Electrical transfer and diffusion of ions and the irreversibility of ion and electron processes in heterojunctions are responsible for degradation of ionic devices. These processes for electrochromic devices (ECD) determine the cycling capacity and lifetime. The basic problem here is how to match the electrochemical parameters (including chemical potential) of heterojunction. The experiments had been carried out on ECD based on system: (phi) - -(phi) , where AAH is solid electrolyte based on antimony acid hydrates. The cycling capacity and degradation processes of ECD are investigated by electro-optical and electro-chemical spectroscopy. The analysis of experimental data are based on assump…