Self-diffusion micromechanism in Nafion studied by 2H NMR relaxation dispersion

Galitskaya E.; Privalov A.; Vogel M.; Ryzhkin I.; Vitaly V. Sinitsyn

doi:10.1063/5.0036605

Publications

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Self-diffusion micromechanism in Nafion studied by 2H NMR relaxation dispersion

Journal of Chemical Physics. 2021. Vol. 154. No. 3. Article 034904.

Galitskaya E., Privalov A., Vogel M., Ryzhkin I., Vitaly V. Sinitsyn

The Field Cycling (FC) 2H NMR relaxometry was applied to study dynamics in Nafion NR 212 in the temperature range from 300K to 190K and water content l=8.2. The sensitive time window of FC was extended up to 8 decades using temperature-frequency superposition principle and master curve. The rotational correlation times obtained from 2H FC NMR coincide with translational correlation times gained from static field 2H NMR diffusometry in temperature range applied. This fact means that a long-range mass transport in Nafion is coupled to molecular rotations. It is assumed that confined water in Nafion has more ordered oxygen sublattice as compared with bulk water, on a short range is similar to ice. We discuss the possible role of D and the L defects, typical for ordered ice structure and using this concept to describe the processes of self-diffusion of confined water in Nafion, as well as similarity of temperature and humidity dependence of self-diffusion and proton conductivity.

Research target: Physics Chemistry

Keywords: water diffusion диффузия воды NMR spectroscopy ЯМР-спектроскопия confined water ограниченная вода

The lattice effects on the supramolecular structure and magnetic properties of the bicomponent [MnIII(5-F-sal2323)]2[ReIVCl6] complex

Kazakova A., Inorganic Chemistry Communications 2023 Vol. 156 Article 111208

The complex [Mn(5-F-sal2323)]2[ReCl6] was synthesized, and its crystal structure and magnetic properties were studied in comparison with the complexes [Mn(5-Cl-sal2323)]2[ReCl6] and [Mn(5-Br-sal2223)]2[ReCl6], which demonstrate spin crossover and field‑induced single‑ion magnetism. ...

Added: October 29, 2026

A Novel Tetrazole-Oxadiazole Hybrid: Synthesis, Computational Insights, and Biological Evaluation as a Potential Anticancer Agent

Antonenko D., Skryl’nikova M., Mikolaichuk O. et al., Journal of Molecular Structure 2027 Vol. 1382 No. 1 Article 147918

This study reports the design, synthesis, and comprehensive experimental and computational evaluation of a novel isopropyl 2-((5-((5-phenyl-2H-tetrazol-2-yl)methyl)-1,3,4-oxadiazol-2-yl)thio)acetate. As the first investigation in a planned series, this proof-of-concept study concentrates on a single model compound to validate the virtually unexplored tetrazole–oxadiazole hybrid class as a promising scaffold for anticancer agents. The target compound was synthesized via S-alkylation of ...

Added: October 28, 2026

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Nikitiuk B., Lenev D., Pisarev V. et al., Journal of Colloid and Interface Science 2026 Vol. 718 Article 140444

Hypothesis:Accurate determination of interfacial tension values is crucial for many modeling applications in the oil and gas industry. However, many of the presently used empirical and theoretical models show poor prediction accuracy and do not allow for direct consideration of the concentrations of gases and salts dissolved in the system as well as the specific ...

Added: October 28, 2026

Predicting multi-component oil viscosity using machine learning methods

Deshchenya V., Nikolay D. Kondratyuk, Sivakova A. et al., Chemical Engineering Sciences 2027 Vol. 337 Article 124616

Accurate prediction of complex formulation viscosity is crucial for the lubricant industry and engineering processes. However, developing generalizable models remains challenging due to the complexity of industrial mixtures and the scarcity of public experimental data, often resulting from corporate proprietary restrictions. This study presents a machine-learning workflow for viscosity estimation from a proprietary pseudonymized dataset, ...

Added: October 28, 2026

PARSE: Physical attribute representativity and stationarity evaluator open-source library for 3D images using scalar and vector metrics

Zubov A., Zubov A., Малявко, Я. et al., Computer Physics Communications 2025 Vol. 317 Article 109860

The concept of representative volume (REV, or RVE in material sciences) is the cornerstone of continuum scale models – one needs to get the volume big enough so that it could be represented with an averaged value (scalar, vector or tensorial, etc.). While REV should be established in all larger scale simulations, this is rarely ...

Added: October 28, 2026

From frozen Coulomb decoherence to thermalization: Classical and quantum density-matrix routes to Balescu–Lenard and Landau kinetics

Budkov Y., Annals of Physics 2026 Vol. 495 No. 3 Article 170796

We study the density-matrix kinetics of a charged test particle in two types of Coulomb environment. For a prescribed Gaussian potential, averaging the random-unitary dynamics leads to a Born–Novikov memory equation; Novikov’s identity is exact, but its closure requires a second-order approximation. An equilibrium quantum bath instead yields a Born–Redfield equation with ordered correlators and ...

Added: October 26, 2026

On non-Abelian waves repeatedly changing sign at constant phases

Alexander S. Rabinowitch, International Journal of Modern Physics A 2026 Vol. 41 No. 30 Article 2650168

In this paper, we study a new class of wave solutions to the SU(2) Yang-Mills equations in the region outside field sources. They represent a significant addition to the wave solutions obtained in our previous publications describing non-Abelian transverse progressive waves propagating in the direction of the Cartesian z-axis. In the new paper, wave solutions to the considered system ...

Added: October 26, 2026

Electrically driven Rabi dynamics of magnetic field induced corner states in a two-dimensional topological insulator

D.V. Khomitsky, Lavrukhina E. A., Krasavin D. P. 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 23, 2026

A 2D chlorobismuthate(III) framework built via Cl2-mediated halogen bonding

Novikov A., Polyhedron 2026 Vol. 301 Article 118454

New dichloro-chlorobismuthate supramolecular hybrid, (Me3NH)2{[BiCl5](Cl2)}, has been prepared and characterized by X-ray diffractometry as well as Raman spectroscopy. The self-assembly of 2D dihalogen-halometalate architecture succeeds via Cl⋯Cl halogen bonds (3.066 and 3.543 Å). These features were assessed with DFT calculations and Interaction region indicator analysis. ...

Added: October 23, 2026

Stress tensor in fundamental measure theory of hard-sphere fluids: A thermomechanical approach

Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 No. 16 Article 164108

We derive the local pressure tensor generated by the original Rosenfeld fundamental measure theory (FMT) for hard-sphere fluids from an arbitrary infinitesimal deformation. The variation of a finite-distance FMT kernel is written via the line integrals of the local deformation gradient along the straight segment connecting its end points. The resulting symmetric pressure tensor consists ...

Added: October 22, 2026

Anionic dysprosium complexes with two axial photochromic spirooxazine ligands, {(TMI-NSO)2.DyIIII4)(-), with TBA+ and Cp*2Co+ counter cations: zero-field SIM behaviour with high magnetization blocking barriers

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

Synthesis and photophysical properties of 3-azinyl-7-aminocoumarins: tuning solvatochromism, HLCT excited state, and static fluorescence quenching by picric acid

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

Отсутствие отражения фонон-поляритона от края металлической маски на поверхности SiC

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

Исследование движения сферического фронта клеток в вязком матриксе: роль клеточных делений и взаимодействия клеток с матриксом при развитии опухолей

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

Electrically driven Rabi dynamics of magnetic field induced corner states in a two-dimensional topological insulator

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

Added: October 19, 2026

Phase Transitions in the Ni2.14Mn0.81Fe0.05Ga Heusler Alloy under the Influence of a Magnetic Fild and Hydrostatic Pressure

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

Structure and conformational dynamics of formamide molecule in the ground and lowest excited electronic states

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

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

Specific binding of the α-component of the lantibiotic lichenicidin to the peptidoglycan precursor lipid II predetermines its antimicrobial activity

Panina I., Balandin S., Tsarev A. et al., International Journal of Molecular Sciences 2023 Vol. 24 No. 2 P. 1

To date, a number of lantibiotics have been shown to use lipid II — a highly conserved peptidoglycan precursor in the cytoplasmic membrane of bacteria — as their molecular target. The α-component (Lchα) of the two-component lantibiotic lichenicidin (Lchα), previously isolated from the Bacillus licheniformis VK21 strain, seems to contain two putative lipid II binding ...

Added: February 21, 2023

Soil Organic Matter in Soils of Suburban Landscapes of Yamal Region: Humification Degree and Mineralizing Risks

Alekseev I., Kraev G., Shein A. et al., Energies 2022 Vol. 15 No. 6 Article 2301

Various research issues related to soil organic matter in permafrost soils are still poorly investigated. At the same time, numerous investigations have shown the importance of permafrost soils, as they serve as a huge reservoir of organic matter. This work is aimed at the investigation of permafrost-affected soils in the southern part of the Yamal ...

Added: October 26, 2022

NMR diffusion studies of proton-exchange membranes in wide temperature range

Galitskaya E., Privalov A., Weigler M. et al., Journal of Membrane Science 2020 Vol. 596 Article 117691

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 ...

Added: October 12, 2022

Model of confined water self-diffusion and its application to proton-exchange membranes

Galitskaya E., Ulyana M. Zavorotnaya, Ryzhkin I. et al., Ionics 2021 Vol. 27 No. 6 P. 2717–2721

A model of self-diffusion in confined water is proposed. It is based on the idea that confined water forms structures similar to hexagonal ice and its transport characteristics can be described in the framework of a quasiparticle approach. It is assumed that the quasiparticles responsible for self-diffusion are D- and L-bond defects, which in the ...

Added: September 16, 2022

Validation of an NMR-Spectroscopic Method for Authenticity Confirmation of Buserelin Acetate Pharmaceutical Substance

Kuz’mina N. E., Krylov V. I., Moiseev S. V. et al., Pharmaceutical Chemistry Journal 2018 No. 52 P. 159–165

The specificity of different variants of an NMR spectroscopic method for authenticity confirmation of buserelin acetate drug substance was estimated by comparing PMR and 13C NMR spectra of buserelin acetate and [5-D-tyrosine]buserelin acetate in various solvents. Spectra of these diastereomers differed most if deuterated water was used as the solvent. Solvent and intramolecular non-bonded interactions influenced ...

Added: June 17, 2022

All-d-Enantiomeric Peptide D3 Designed for Alzheimer's Disease Treatment Dynamically Interacts with Membrane-Bound Amyloid-β Precursors

Bocharov E. V., Gremer L., Urban A. S. et al., Journal of Medicinal Chemistry 2021 Vol. 64 No. 22 P. 16464–16479

Alzheimer’s disease (AD) is a severe neurodegenerative pathology with no effective treatment known. Toxic amyloid-β peptide (Aβ) oligomers play a crucial role in AD pathogenesis. All-D-Enantiomeric peptide D3 and its derivatives were developed to disassemble and destroy cytotoxic Aβ aggregates. One of the D3-like compounds is approaching phase II clinical trials; however, high-resolution details of its disease-preventing or pharmacological actions ...

Added: February 1, 2022