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NMR diffusion studies of proton-exchange membranes in wide temperature range
Journal of Membrane Science. 2020. Vol. 596. Article 117691.
Galitskaya E., Privalov A., Weigler M., Vogel M., Vitaly Sinitsyn
It is established that the values of the coefficients of self-diffusion of water in proton-exchange membranes at a fixed temperature and the amount of moisture content depend on the method of membrane manufacture, the length of the side chain (diameter of channels), but within the experimental error do not depend on the thickness of the membrane. It is shown that at low hydration, a "short-chain" membrane is more preferable for practical use in a fuel cell than a membrane with a long side chain.
Nazarov D., Faraonov M., Gritsan N. P. et al., Dalton Transactions 2026 Vol. 55 P. 14394–14408
Two axial anionic Dy complexes with the open form of a photochromic spirooxazine and TBA + or Cp* 2 Co + cations were obtained. Both complexes are a single-ion magnets with a high U eff of 680–750 cm −1 and T b = 6 K. One of them is photoresponsive. ...
Added: October 21, 2026
Novikov A., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 485 No. 1 Article 117796
A series of new coumarin-azine fluorophores based on 1,2,4-triazinyl and pyridinyl substituted derivatives of 7-aminocoumarin was synthesized via a nucleophilic substitution of hydrogen (SNH) reaction followed by an inverse electron-demand Diels–Alder transformation. The primary photophysical properties of 3-triazinyl coumarins and their pyridine analogs was investigated in toluene and acetonitrile solutions. Thus, the emission of the fluorophores in ...
Added: October 20, 2026
Ивченко В. С., Иевлева В. А., Matienko D. et al., Журнал технической физики 2026 № 9 С. 1738–1749
Задача о возбуждении бегущих фонон-поляритонных волн на поверхности полярного кристалла падающей извне световой волной (с частотой, близкой к частоте решеточных колебаний) решена теоретически только для бесконечной открытой поверхности кристалла. В случаях, когда часть поверхности покрыта металлической маской, препятствующей проникновению возбуждающего излучения к атомам среды, и эта маска имеет произвольную форму, общепризнанного решения неоднородной задачи нет. ...
Added: October 20, 2026
Logvenkov S. A., Известия РАН. Механика жидкости и газа 2026 № 3 С. 59–75
The problem of the evolution of cell volume fraction in a spherical aggregate composed of cells,
extracellular matrix, and fluid is considered. The aggregate is surrounded by extracellular matrix. The
problem formulation employs a multiphase model of a biological continuum, previously developed by the
author, consisting of two actively interacting solid phases and a fluid. The propagation of ...
Added: October 20, 2026
Lavrukhina E. A., Krasavin D. P., Krishtopenko S. S. et al., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 22 Article 225414
We study coherent electric manipulation of magnetic field induced localized states at a double kink of a helical edge in a HgTe/CdHgTe quantum well. An in-plane magnetic field opens a gap in the one-dimensional (1D) edge spectrum, while changes in the edge orientation generate localized in-gap states at the kinks. We show that, for suitable ...
Added: October 19, 2026
Смерчанский П. С., Koledov V. V., Kamantsev A. P. et al., Physics of Metals and Metallography 2026 Vol. 127 No. 6-7 P. 689–693
Heusler alloys of the Ni2MnX family, where X = Ga, In, Sn, …, which have been shown to exhibit
giant magnetocaloric effect (MCE) and magnetically controlled shape memory effect due to thermoelastic
magnetostructural phase transition (MSPT), continue to attract attention. However, these functional properties are fully manifested in strong magnetic fields of at least several T. Currently, ...
Added: October 19, 2026
Тукачев Н. В., Bataev V., Abramenkov A. et al., Computational and Theoretical Chemistry 2016 No. 1080 P. 23–32
Electronic state calculations, such as equilibrium geometry parameters, harmonic vibrational frequencies and potential barriers to conformational transitions (as well as conformer energy differences in excited states), using ab initio methods, such as MP2, CCSD(T), CASSCF, CASPT2 and MRCI, were carried out on the formamide molecule in the ground (S0) and the lowest excited singlet (S1) ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2016 Vol. 177 P. 291–300
For conformers of the N-methylformamide (HCONHCH3) molecule, calculations of equilibrium geometry parameters, harmonic vibration frequencies, energy differences and potential barriers to conformational transitions were performed in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states. In the S0 state, the molecule exists in trans and cis stable conformations (having Cs symmetry). ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2017 Vol. 192 P. 30–41
For acetamide molecule (CH3CONH2) in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states calculations of equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions (also conformer energy differences in excited states) using following ab initio methods: MP2, CCSD(T), CASSCF, CASPT2 and MRCI were performed. One-, two- and three-dimensional ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. A., Godunov I. A., Computational and Theoretical Chemistry 2017 Vol. 1113 P. 82–93
Equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions and conformer energy differences for N-methylacetamide (CH3CONHCH3) molecule in S0, S1 and T1 electronic states were calculated in MP2 (S0) and CASPT2 (S1, T1) levels of theory. It is known that there are two planar (or effectively planar) conformers of N-methylacetamide in the ground ...
Added: October 14, 2026
Тукачев Н. В., Maslennikov D., Sosorev A. et al., The Journal of Physical Chemistry Letters 2019 Vol. 10 No. 12 P. 3232–3239
Conformational space of polyphenylenevinylene oligomers is systematically investigated computationally at energies relevant for room temperature dynamics in a solvent and in a solid state. Our calculations show that optimal oligomer structures are essentially planar. However, lack of a deep minimum at the planar geometry allows for large molecular deformations even at very low temperatures. At ...
Added: October 14, 2026
Тукачев Н. В., Akkuratov A., Kuznetsov I. et al., Synthetic Metals 2020 Vol. 259 Article 116231
Four new conjugated polymers based on benzodithiophene, thiophene and 2,1,3-benzothiadiazole or 5,6-difluoro-2,1,3-benzothiadiazole were synthesized and investigated as absorber materials for organic photovoltaics. The effect of (bi)thiophene π-spacers and fluorine substitution on the physicochemical and optoelectronic properties of the polymers was revealed and correlations were drawn with their electrical characteristics in organic solar cells. In particular, ...
Added: October 14, 2026
Тукачев Н. В., Nuraliev M., Parashchuk O. et al., Journal of Chemical Physics 2020 Vol. 153 No. 17 Article 174303
Electron–phonon interaction strongly affects and often limits charge transport in organic semiconductors (OSs). However, approaches to its experimental probing are still in their infancy. In this study, we probe the local electron–phonon interaction (quantified by the charge-transfer reorganization energy) in small-molecule OSs by means of Raman spectroscopy. Applying density functional theory calculations to four series ...
Added: October 14, 2026
Тукачев Н. В., Akkuratov A., Nikitenko S. et al., Solar Energy 2020 Vol. 198 P. 605–611
One of the major challenges in the field of organic photovoltaics is associated with high-throughput manufacturing of efficient and stable organic solar cells. Practical realization of technologies for production of large-area organic solar cells requires the development of novel materials with a defined combination of properties ensuring sufficient reliability and scalability of the process in ...
Added: October 14, 2026
Veretennikov A., Moscow Mathematical Journal 2024 Vol. 24 No. 1 P. 107–124
Second order recurrence are established for a d-dimensional diffusion with an additive Wiener process, with switching, and with one recurrent and one transient regime and constant switching intensities, under suitable conditions. As a corollary, the rate of convergence towards the invariant regime of order t^{−2} is claimed. The approach is based on embedded Markov chains ...
Added: July 16, 2026
Veretennikov A., Stochastics and Partial Differential Equations: Analysis and Computations 2022 Vol. 10 P. 1165–1179
Positive recurrence of a $d$-dimensional diffusion with an additive Wiener process, with switching and with one recurrent and one transient regimes and variable switching intensities is established under suitable conditions. The approach is based on embedded Markov chains. ...
Added: July 15, 2026
Pushkareva I., Wu Z., Liu X. et al., ACS Applied Materials & Interfaces 2025 Vol. 17 No. 22 P. 32216–32227
Electrolytic hydrogen production using abundantwater and renewable electricity is a key step toward achieving a carbon-neutral economy.Anion-exchange membrane water electrolyzers AEMWE)present an opportunity toenhance sustainability and reduce the costs of green hydrogen technology. This studyfocuses on reducing electrical losses in the AEMWE by designing an improved anode catalyst layer. The approach involves modifying nickel foam ...
Added: March 9, 2026
Fominykh N., Stegailov V., Journal of Chemical Physics 2025 Vol. 163 No. 11 Article 114704
First-principles modeling of exciton dynamics coupled with lattice vibrations is important for understanding exciton mobility, which is crucial for various applications. In order to shed light on such coupled exciton–lattice dynamics, in this paper, we use a restricted open-shell Kohn–Sham approach, which is a computationally efficient method for electronic structure calculations in the lowest excited ...
Added: September 16, 2025
Kazantsev K., Toukach P., International Journal of Biological Macromolecules 2024 Vol. 282 Article 137042
Primary structure elucidation in glycobiology is strongly affected by published structure-reporting NMR signals, especially on the 13C nucleus. The glycan NMR simulation accuracy and machine learning outcome depend on the quality of the NMR signal assignment in glycan databases. Within our work on improving the data quality in the Carbohydrate Structure Database (CSDB), we have ...
Added: November 13, 2024
Ivchenko N., Lebedev V., Vergeles S. S., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2024 Vol. 110 No. 1 Article 015102
Chaotic variations in flow speed up mixing of scalar fields via intensified stirring. This paper addresses the statistical properties of a passive scalar field mixing in a regular shear flow with random fluctuations against its background. We consider two-dimensional flow with shear component dominating over smooth fluctuations. Such flow is supposed to model passive scalar ...
Added: September 3, 2024
Khnkoian G. V., Nikolaev V. S., Stegailov V., Journal of Nuclear Materials 2024 Vol. 594 Article 155016
Microscopic description of solid Pb-O formation and dissolution in liquid lead coolant is important for the modelling of fast neutron reactors. For this purpose, in this work we develop interatomic potential models for lead melt with dissolved oxygen. Potentials fitting is based on \textit{ab initio} density functional theory (DFT) calculations and quantum molecular dynamics. Two ...
Added: April 18, 2024
Magnetic properties of LiCu3O3: A quasi-two-dimensional antiferromagnet on a depleted square lattice
Bush A. A., S. K. Gotovko, Ivanov V. Y. et al., Physical Review B: Condensed Matter and Materials Physics 2024 Vol. 109 No. 11 Article 115151
LiCu3O3 is a novel two-dimensional S=1/2 antiferromagnet with randomly depleted square lattice. The crystal structure contains two types of square planes with different Cu2+→Li+ substitution rates (20% and 40%). 7Li NMR and magnetization measurements performed on single crystals of LiCu3O3 revealed the occurrence of magnetic order at Tc1=123K and the change of the magnetic state ...
Added: March 27, 2024
Ivchenko N., Vergeles S. S., Журнал экспериментальной и теоретической физики 2023 Т. 163 № 5 С. 724–733
We study statistical properties of the passive scalar advection in a 2D flow that consist of a steady-state shear flow and a relatively weak smooth random component taking into account the effects of finite weak diffusion. The model is closely related to the dynamics of passive scalar transfer inside coherent vortices emerging as a result ...
Added: February 15, 2024
Privalov A., Vitaly V. Sinitsyn, Vogel M., The Journal of Physical Chemistry Letters 2023 Vol. 14 No. 30 P. 9335–9340
We use 1H and 17O NMR static field gradient diffusometry to measure self-diffusion coefficients of protons (DH) and oxygens (DO) in Nafion 212 with various hydration levels (λ = 4–18). For all samples and both nuclei, we obtain activation energies (Ea) of ≈0.19 eV. Analyzing the hydration-level dependence of DH and DO, we find DO/DH ≈ 1 at λ ≈ 18, resembling ...
Added: October 13, 2023