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81.
Oleg N. Tretinnikov Natalya I. Sushko Anastasia V. Protosovskaya Artsiom V. Radkevich Eryk I. Pavalanski 《先进技术聚合物》2022,33(1):254-259
Radiochromic films composed of polymer matrices and organic dyes are widely used for routine dosimetry purposes in operation of various radiation facilities—gamma and X-ray-irradiation, electron accelerators, and so on. However, the sensitivity of these films rapidly decreases at doses exceeding 30–50 kGy due to a saturation of their optical response, making them unsuitable for accurate dosimetry in radiation processing of polymers and composites where doses up to 200 kGy are typically employed. To overcome this limitation, the use of inorganic substances as the coloring agents of polymer-based radiochromic films was proposed in this paper, specifically, heteropolyacidacid H3PW12O40 (tungstophosphoric acid) in the matrix of poly(vinyl alcohol) (PVA). Nanocomposite PVA/H3PW12O40 films were prepared by solution casting and their optical responses toward 60Co gamma radiation and beams of 6 MeV electrons for a dose range of 10–200 kGy were investigated. It was established that upon exposure to gamma rays and electron beams, the films turn blue and a broad absorption band at 750 nm appears in their spectra. Importantly, the radiation-induced optical absorption increases in a linear fashion up to the dose of 150 kGy and only slightly deviates from linearity at 200 kGy. Moreover, it was found that the PVA/H3PW12O40 films have a long shelf life, are dose-rate independent within a wide range, and color-stable after irradiation. All these features make the nanocomposite PVA/H3PW12O40 films promising for use as routine dosimeters and dose labels in a much wider range of high doses as compared to radiochromic films based on organic dyes. 相似文献
82.
Even systems in which strong electron correlation effects are present, such as the large near-degeneracy correlation in a
dissociating electron pair bond exemplified by stretched H2, are represented in the Kohn–Sham (KS) model of non-interacting electrons by a determinantal wavefunction built from the
KS molecular orbitals. As a contribution to the discussion on the status and meaning of the KS orbitals we investigate, for
the prototype system of H2 at large bond distance, and also for a one-dimensional molecular model, how the electron correlation effects show up in the
shape of the KS σ
g
orbital. KS orbitals φHL and φFCI obtained from the correlated Heitler-London and full configuration interaction wavefunctions are compared to the orbital
φLCAO, the traditional linear combination of atomic orbitals (LCAO) form of the (approximate) Hartree-Fock orbital. Electron correlation
manifests itself in an essentially non-LCAO structure of the KS orbitals φHL and φFCI around the bond midpoint, which shows up particularly clearly in the Laplacian of the KS orbital. There are corresponding
features in the kinetic energy density t
s
of the KS system (a well around the bond midpoint) and in the one-electron KS potential v
s
(a peak). The KS features are lacking in the Hartree-Fock orbital, in a minimal LCAO approximation as well as in the exact
one.
Received: 11 December 1996 / Accepted: 10 January 1997 相似文献
83.
Dr. Victor A. Klushin Dr. Vera P. Kashparova Anastasia A. Chizhikova Dr. Veronica E. Andreeva Dr. Daria V. Chernysheva Anna A. Ulyankina Dr. Olga Yu. Kutsevalova Prof. Dr. Nina V. Smirnova Prof. Dr. Oleg A. Kravchenko Prof. Dr. Valentin P. Ananikov 《Chemistry (Weinheim an der Bergstrasse, Germany)》2021,27(10):3382-3396
Development of sustainable bio-based materials for removal of toxic contaminants from water is a high priority goal. Novel bio-based binary and ternary copolymers with enhanced ion-exchange, adsorption and antibacterial properties were obtained by using plant biomass-derived diallyl esters of furandicarboxylic acid (FDCA) as crosslinking agents and easily available vinyl monomers. The synthesized copolymer materials showed higher sorption capacities for NiII, CoII and CuII compared to the commercial ion-exchange resins, and they maintained their high metal adsorption capacities for over 10 cycles of regeneration. The synthesized copolymer gels containing 1–5 wt % of the crosslinker showed excellent water absorption capacities. The synthesized copolymers with 1 % crosslinker content showed swelling ratios high enough to also act as moisture absorbents. Synthesized copolymers with crosslinker content of 10 wt % performed as contact-active antibacterials by inhibiting the growth of Gram-positive (S. aureus) and Gram-negative bacteria (E. coli, K. pneumonia) in suspension tests. 相似文献
84.
Elena S. Osipova Ekaterina S. Gulyaeva Evgenii I. Gutsul Vladislava A. Kirkina Alexander A. Pavlov Yulia V. Nelyubina Andrea Rossin Maurizio Peruzzini Lina M. Epstein Natalia V. Belkova Oleg A. Filippov Elena S. Shubina 《Chemical science》2021,12(10):3682
The reaction between basic [(PCP)Pd(H)] (PCP = 2,6-(CH2P(t-C4H9)2)2C6H4) and acidic [LWH(CO)3] (L = Cp (1a), Tp (1b); Cp = η5-cyclopentadienyl, Tp = κ3-hydridotris(pyrazolyl)borate) leads to the formation of bimolecular complexes [LW(CO)2(μ-CO)⋯Pd(PCP)] (4a, 4b), which catalyze amine-borane (Me2NHBH3, tBuNH2BH3) dehydrogenation. The combination of variable-temperature (1H, 31P{1H}, 11B NMR and IR) spectroscopies and computational (ωB97XD/def2-TZVP) studies reveal the formation of an η1-borane complex [(PCP)Pd(Me2NHBH3)]+[LW(CO3)]− (5) in the first step, where a BH bond strongly binds palladium and an amine group is hydrogen-bonded to tungsten. The subsequent intracomplex proton transfer is the rate-determining step, followed by an almost barrierless hydride transfer. Bimetallic species 4 are easily regenerated through hydrogen evolution in the reaction between two hydrides.Bimetallic complexes [LW(CO)2(μ-CO)⋯Pd(PCP)] cooperatively activate amine-boranes for their dehydrogenation via N–H proton tunneling at RDS and H2 evolution from two neutral hydrides. 相似文献
85.
Oleg S. Tkachenko Luana V. Souza Monique Deon Emilene M. Becker Eliana W. de Menezes Leliz T. Arenas Edilson V. Benvenutti 《Electroanalysis》2021,33(1):29-37
A new electrochemical sensor based on a carbon nanotube paste electrode modified with a Santa Barbara Amorphous material (SBA-15) decorated with silver nanoparticles, namely CNT/SBA/Ag-PE, was developed. It was successfully applied for individual and simultaneous determination of both paracetamol (PC) and sulfamethoxazole (SMZ) medicines. The electrode exhibited a linear dynamic range of 0.12–110 μmol L−1 for paracetamol and 0.06–70 μmol L−1 for sulfamethoxazole, and detection limits of 38 and 19 nmol L−1, respectively. The proposed sensor offered high sensitivity, fast response time and the potential for detecting both drugs simultaneously. The CNT/SBA/Ag-PE enabled the simultaneous determination of PC and SMZ in urine samples with high recovery rates. 相似文献
86.
Roman V. Tominov Zakhar E. Vakulov Vadim I. Avilov Daniil A. Khakhulin Nikita V. Polupanov Vladimir A. Smirnov Oleg A. Ageev 《Molecules (Basel, Switzerland)》2021,26(1)
We have experimentally studied the influence of pulsed laser deposition parameters on the morphological and electrophysical parameters of vanadium oxide films. It is shown that an increase in the number of laser pulses from 10,000 to 60,000 and an oxygen pressure from 3 × 10−4 Torr to 3 × 10−2 Torr makes it possible to form vanadium oxide films with a thickness from 22.3 ± 4.4 nm to 131.7 ± 14.4 nm, a surface roughness from 7.8 ± 1.1 nm to 37.1 ± 11.2 nm, electron concentration from (0.32 ± 0.07) × 1017 cm−3 to (42.64 ± 4.46) × 1017 cm−3, electron mobility from 0.25 ± 0.03 cm2/(V·s) to 7.12 ± 1.32 cm2/(V·s), and resistivity from 6.32 ± 2.21 Ω·cm to 723.74 ± 89.21 Ω·cm. The regimes at which vanadium oxide films with a thickness of 22.3 ± 4.4 nm, a roughness of 7.8 ± 1.1 nm, and a resistivity of 6.32 ± 2.21 Ω·cm are obtained for their potential use in the fabrication of ReRAM neuromorphic systems. It is shown that a 22.3 ± 4.4 nm thick vanadium oxide film has the bipolar effect of resistive switching. The resistance in the high state was (89.42 ± 32.37) × 106 Ω, the resistance in the low state was equal to (6.34 ± 2.34) × 103 Ω, and the ratio RHRS/RLRS was about 14,104. The results can be used in the manufacture of a new generation of micro- and nanoelectronics elements to create ReRAM of neuromorphic systems based on vanadium oxide thin films. 相似文献
87.
88.
Valeriy V. Bezrodnyi Sofia E. Mikhtaniuk Oleg V. Shavykin Igor M. Neelov Nadezhda N. Sheveleva Denis A. Markelov 《Molecules (Basel, Switzerland)》2021,26(21)
Novel peptide dendrimer with Lys-2His repeating units was recently synthesized, studied by NMR (Molecules, 2019, 24, 2481) and tested as a nanocontainer for siRNA delivery (Int. J. Mol. Sci., 2020, 21, 3138). Histidine amino acid residues were inserted in the spacers of this dendrimer. Increase of their charge with a pH decrease turns a surface-charged dendrimer into a volume-charged one and should change all properties. In this paper, the molecular dynamics simulation method was applied to compare the properties of the dendrimer in water with explicit counterions at two different pHs (at normal pH with neutral histidines and at low pH with fully protonated histidines) in a wide interval of temperatures. We obtained that the dendrimer at low pH has essentially larger size and size fluctuations. The electrostatic properties of the dendrimers are different but they are in good agreement with the theoretical soft sphere model and practically do not depend on temperature. We have shown that the effect of pairing of side imidazole groups is much stronger in the dendrimer with neutral histidines than in the dendrimer with protonated histidines. We also demonstrated that the capacity of a nanocontainer based on this dendrimer with protonated histidines is significantly larger than that of a nanocontainer with neutral histidines. 相似文献
89.
Marina G. Shelyapina Oleg I. Silyukov Elizaveta A. Andronova Denis Y. Nefedov Anastasiia O. Antonenko Alexander Missyul Sergei A. Kurnosenko Irina A. Zvereva 《Molecules (Basel, Switzerland)》2021,26(19)
The photocatalytic activity of layered perovskite-like oxides in water splitting reaction is dependent on the hydration level and species located in the interlayer slab: simple or complex cations as well as hydrogen-bonded or non-hydrogen-bonded H2O. To study proton localization and dynamics in the HCa2Nb3O10·yH2O photocatalyst with different hydration levels (hydrated—α-form, dehydrated—γ-form, and intermediate—β-form), complementary Nuclear Magnetic Resonance (NMR) techniques were applied. 1H Magic Angle Spinning NMR evidences the presence of different proton containing species in the interlayer slab depending on the hydration level. For α-form, HCa2Nb3O10·1.6H2O, 1H MAS NMR spectra reveal H3O+. Its molecular motion parameters were determined from 1H spin-lattice relaxation time in the rotating frame (T1ρ) using the Kohlrausch-Williams-Watts (KWW) correlation function with stretching exponent β = 0.28: eV, s. For the β-form, HCa2Nb3O10·0.8H2O, the only 1H NMR line is the result of an exchange between lattice and non-hydrogen-bonded water protons. T1ρ(1/T) indicates the presence of two characteristic points (224 and 176 K), at which proton dynamics change. The γ-form, HCa2Nb3O10·0.1H2O, contains bulk water and interlayer H+ in regular sites. 1H NMR spectra suggest two inequivalent cation positions. The parameters of the proton motion, found within the KWW model, are as follows: eV, s. 相似文献
90.
Evgeny A. Lisin Evgeny A. Kononov Eduard A. Sametov Mikhail M. Vasiliev Oleg F. Petrov 《Molecules (Basel, Switzerland)》2021,26(24)
Stability of a vertically aligned microparticle pair in a stratified glow DC discharge is experimentally investigated. Using laser perturbations, it is shown that, for the same discharge parameters, a pair of microparticles can be suspended in two stable configurations: vertical and horizontal. The interparticle interaction and the electric field of the stratum in the region of particle levitation are quantitatively investigated for the first time. The decharging effect of the lower (downstream) particle by the ion flow wake is also observed for the first time in a glow discharge. The obtained experimental data made it possible to check the analytical criteria for the configurational stability of the system. 相似文献