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101.
Yuri Feldman Alexander Puzenko Paul Ben Ishai Anna Gutina Greenbaum 《Colloid and polymer science》2014,292(8):1923-1932
Water is the universal solvent in nature. Does this imply, however, that its interaction with its environment is also a universal feature? While this question maybe too fundamental to be answered by one method only, we present evidence that the broadening of the dielectric spectra of water presents universal features of dipolar interactions with different types of matrixes. If in aqueous solutions the starting point of water’s state can be considered as bulk, with only partial interactions with the solute, then the state of water adsorbed in heterogeneous materials is determined by various hydration centers of the inhomogeneous material (the matrix) and it is significantly different from the bulk. In both cases, the dielectric spectrum of water is symmetrical and can be described by the Cole–Cole (CC) function. The phenomenological model that describes a physical mechanism of the dipole–matrix interaction in complex systems underlying the CC behavior has been applied to water adsorbed in porous glasses. It was then extended to analyses of the dynamic and structural behavior of water in nonionic and ionic aqueous solutions. The same model is then used to analyze the CC relaxation processes observed in clays, aqueous solutions of nucleotides, and amino acids. 相似文献
102.
Dr. Iryna Antonyshyn Dipl.-Eng. Ana M. Barrios Jiménez Dr. Olga Sichevych Dr. Ulrich Burkhardt Dr. Igor Veremchuk Dr. Marcus Schmidt Dr. Alim Ormeci Dr. Ioannis Spanos Dr. Andrey Tarasov Dr. Detre Teschner Dr. Gerardo Algara-Siller Prof. Dr. Robert Schlögl Prof. Yuri Grin 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(38):16913-16919
103.
Nadezhda A. Shcherbina Anna V. Pomogaeva Anna S. Lisovenko Igor V. Kazakov Nikita Yu. Gugin Olesya V. Khoroshilova Yuri V. Kondrat'ev Alexey Y. Timoshkin 《无机化学与普通化学杂志》2020,646(13):873-881
Complexes formed by interaction of E(C6F5)3 (E = B, Al, Ga, In) with excess of acetonitrile (AN) were structurally characterized. Quantum chemical computations indicate that for Al(C6F5)3 and In(C6F5)3 the formation of a complex of 1:2 composition is more advantageous than for B(C6F5)3 and Ga(C6F5)3, in line with experimental observations. Formation of the solvate [Al(C6F5)3 · 2AN] · AN is in agreement with predicted thermodynamic instability of [Al(C6F5)3 · 3AN]. Tensimetry study of B(C6F5)3 · CH3CN reveals its stability in the solid state up to 197 °C. With the temperature increase, the complex undergoes irreversible thermal decomposition with pentafluorobenzene formation. 相似文献
104.
Yuri A. de Oliveira Só Mônica de Abreu Silva Fernando M. Carvalho Alessandra S. Kiametis Ricardo Gargano 《International journal of quantum chemistry》2020,120(11):e26194
Oxidative stress is an imbalance between the production of free radicals and the antioxidant defenses of the organism. Heart diseases, anemia, inflammation, and neurodegenerative disorders have been associated with this biological condition. Trolox is a notable antioxidant drug similar to vitamin E, and it is used to decrease the oxidative stress or repair the damage caused by it. In this work, the virtual screening technique is applied to identify compounds with antioxidant activities similar to Trolox. The antioxidant activity of these compounds was assessments by the mechanisms of hydrogen atom transfer and single electron transfer. Properties such as bond dissociation enthalpy, adiabatic ionization potential, Gibbs free reaction energy, spin density, highest occupied molecular orbital (HOMO), and GAP (HOMO-LUMO) energies, obtained from the DFT approach, point out to the predominance of the HAT mechanism for the antioxidant action of these compounds. The obtained results contribute to a better understanding of the chemical and physical properties responsible for antioxidant activity and the design of new antioxidant agents. 相似文献
105.
Eugene A. Kotomin Yuri A. Mastrikov Rotraut Merkle Joachim Maier 《Current Opinion in Electrochemistry》2020
The efficiency of solid oxide fuel cells (SOFC) depends critically on materials, in particular for the cathode where the oxygen reduction reaction (ORR) occurs. Typically, mixed conducting perovskite ABO3-type materials are used for this purpose. The dominating surface terminations are (001) AO and BO2, with the relative fractions depending on materials composition and ambient conditions.Here, results of recent large-scale first principles (ab initio) calculations for the two alternative polar (La,Sr)O and MnO2 (001) terminations of (La,Sr)MnO3 cathode materials are discussed. The surface oxygen vacancy concentration for the (La,Sr)O termination is more than 5 orders of magnitude smaller compared to MnO2, which leads to drastically decreased estimated ORR rates. Thus, it is predicted for prototypical SOFC cathode materials that the BO2 termination largely determines the ORR kinetics, although with Sr surface segregation (long-term degradation) its fraction of the total surface area decreases, which slows down cathode kinetics. 相似文献
106.
Aleksei S. Pronin Spartak S. Yarovoy Yakov M. Gayfulin Aleksey A. Ryadun Konstantin A. Brylev Denis G. Samsonenko Ilia V. Eltsov Yuri V. Mironov 《Molecules (Basel, Switzerland)》2020,25(24)
Compounds based on new cyanide cluster anions [{Mo6I8}(CN)6]2–, trans-[{Mo6I8}(CN)4(MeO)2]2– and trans-[{W6I8}(CN)2(MeO)4]2− were synthesized using mechanochemical or solvothermal synthesis. The crystal and electronic structures as well as spectroscopic properties of the anions were investigated. It was found that the new compounds exhibit red luminescence upon excitation by UV light in the solid state and solutions, as other cluster complexes based on {Mo6I8}4+ and {W6I8}4+ cores do. The compounds can be recrystallized from aqueous methanol solutions; besides this, it was shown using NMR and UV-Vis spectroscopy that anions did not undergo hydrolysis in the solutions for a long time. These facts indicate that hydrolytic stabilization of {Mo6I8} and {W6I8} cluster cores can be achieved by coordination of cyanide ligands. 相似文献
107.
Nikita K. Kulachenkov Dapeng Sun Yuri A. Mezenov Andrei N. Yankin Sergey Rzhevskiy Vyacheslav Dyachuk Alexandre Nomin Ghouti Medjahdi Evgeny A. Pidko Valentin A. Milichko 《Angewandte Chemie (International ed. in English)》2020,59(36):15522-15526
We demonstrate herein an all‐optical switch based on stimuli‐responsive and photochromic‐free metal–organic framework (HKUST‐1). Ultrafast near‐infrared laser pulses stimulate a reversible 0.4 eV blue shift of the absorption band with up to 200 s?1 rate due to dehydration and concomitant shrinking of the structure‐forming [Cu2C4O8] cages of HKUST‐1. Such light‐induced switching enables the remote modulation of intensities of photoluminescence of single crystals of HKUST‐1 as well visible radiation passing through the crystal by 2 order of magnitude. This opens up the possibility of utilyzing stimuli‐responsive MOFs for all‐optical data processing devices. 相似文献
108.
We suggest here a least-change correction to available finite element (FE) solution. This postprocessing procedure is aimed at recovering the monotonicity and some other important properties that may not be exhibited by the FE solution. Although our approach is presented for FEs, it admits natural extension to other numerical schemes, such as finite differences and finite volumes. For the postprocessing, a priori information about the monotonicity is assumed to be available, either for the whole domain or for a subdomain where the lost monotonicity is to be recovered. The obvious requirement is that such information is to be obtained without involving the exact solution, e.g. from expected symmetries of this solution.The postprocessing is based on solving a monotonic regression problem with some extra constraints. One of them is a linear equality-type constraint that models the conservativity requirement. The other ones are box-type constraints, and they originate from the discrete maximum principle. The resulting postprocessing problem is a large scale quadratic optimization problem. It is proved that the postprocessed FE solution preserves the accuracy of the discrete FE approximation.We introduce an algorithm for solving the postprocessing problem. It can be viewed as a dual ascent method based on the Lagrangian relaxation of the equality constraint. We justify theoretically its correctness. Its efficiency is demonstrated by the presented results of numerical experiments. 相似文献
109.
110.