?
АТОМИСТИЧЕСКОЕ КОМПЬЮТЕРНОЕ МОДЕЛИРОВАНИЕ ГИДРОКАЛЮМИТА КАК АДСОРБЕНТА РАДИОАКТИВНЫХ АНИОНОВ ИЗ ВОДНЫХ РАСТВОРОВ
Russian Journal of Physical Chemistry A. 2022. Т. 96. № 4. С. 535–537.
Results are presented from atomistic computer modeling of hydrocalumite (cement AFm-phase) with Cl− and I− anions in the interlayer space as a potential adsorbent of radionuclides 36Cl, 129I, 137Cs. Properties of the crystals themselves and the interaction between aqueous solutions of CsCl and CsI and surfaces of crystalline phases are studied. It is shown the adsorption of Cl− is stronger than that of I− on surfaces of hydrocalumite, which can be explained by the difference in ionic radii of hydrated anions.
Keywords: молекулярная динамикаmolecular dynamicsAdsorptionАдсорбцияhydrocalumiteaqueous solutions of CsCl and CsIГИДРОКАЛЮМИТВОДНЫЕ РАСТВОРЫ CsCl И CsI
Publication based on the results of:
Budkov Y., Journal of Chemical Physics 2026 Vol. 165 No. 9 Article 094902
We derive the stress tensor of a flexible polymer solution within the Gaussian-chain self-consistent field theory (SCFT) without invoking the ground-state dominance (GSD) approximation. Starting from a covariant formulation of the single-chain partition function in a background metric, we obtain the symmetric stress tensor expressed through the full Edwards propagators. The result contains the local ...
Added: September 2, 2026
Pikina E., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2026 Vol. 113 No. 5
In this work, we investigate the elastic properties of deflated vesicles and their shape dynamics in uniaxial extensional flow. By analyzing the Helfrich bending energy and viscous flow stresses in the limit of highly elongated shapes, we demonstrate that all stable vesicle configurations are metastable. For vesicles with small reduced volume, we identify the type ...
Added: September 1, 2026
Chernyshov A., Padokhin A. M., Grach S. M. et al., Geophysical Research Letters 2026 Vol. 53 P. 1–11
This paper presents the first results of a coordinated experiment on the ionospheric plasma response to high-frequency (HF) overdense heating, conducted using the SURA heating facility and the Ionosfera-M satellite. The experiment combined ground-based observations with in situ satellite measurements, enabling a comprehensive study of artificial ionospheric disturbances. During the experiment, the SURA facility transmitted ...
Added: August 31, 2026
D. A. Dorofeev, A. A. Chernyshov, Mogilevsky M. M. et al., JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS 2025 Vol. 130 Article e2025JA033900
This study analyzes data from the ERG (Arase) satellite over a period of nearly 7 years (2017–2023). During this time, about 1,000 cases of hectometric continuum (HMC) radiation in near‐Earth space were detected, which made it possible to identify characteristic features on different time scales. On a daily scale, it was established that HMC is ...
Added: August 31, 2026
Mogilevsky M. M., Shaposhnikov V., Chernyshov A. et al., Physics of Plasmas 2025 Vol. 32 P. 1–10
The ERG (Arase) satellite recently discovered a non-thermal hectometric continuum with a narrowband frequency structure. The mechanism behind the generation of this type of emission in the near-Earth plasma is still unknown. This study examines the potential use of electron cyclotron harmonics instability to explain the line structure of hectometric radio emissions for the first ...
Added: August 31, 2026
Kobtsev Danil, Albert J., Nitzan M. et al., Applied Sciences (Switzerland) 2026 Vol. 16 No. 17 Article 8577
AIVBVI semiconductors, particularly lead chalcogenides, remain key materials for mid-wave infrared (MWIR) photodetection due to their narrow bandgap and exceptional carrier transport properties. However, the realization of high-quality p-type PbTe thin films, suitable for p–n junction devices, remains a technological challenge. In this work, we report the fabrication of high-mobility p-type PbTe thin films grown on ...
Added: August 30, 2026
Воронеж: Издательский дом ВГУ, 2026.
В сборник вошли материалы XXXII Международной научно-технической конференции «Радиолокация, навигация, связь» (RLNC*2026), прошедшие ре цензирование членами программного комитета конференции. Основной целью конференции является организация взаимодействия научных и научно технических коллективов для обмена опытом и новыми творческими успехами. Достижение этой цели также способствует внедрению перспективных разрабо ток, имеющих практическое значение для дальнейшего развития промышленно сти, экономики ...
Added: August 29, 2026
Melnikov I., Pelinovsky E., Nonlinear Dynamics 2026 No. 114 Article 934
Pyramidal solitons (solitons with more than two inflection points) of the generalized Korteweg–de Vries (KdV) equation are investigated. Necessary and sufficient conditions for the existence of such structures are presented. Within the framework of the generalized Gardner equation — the simplest model that admits pyramidal solitons as solutions — it is shown that these solutions ...
Added: August 27, 2026
Zhukov A., Kryzhanovskaya N., Moiseev E. et al., Nature 2026 Vol. 656 P. 80–85
Reaching lasing in electrically pumped microdevices based on solution-processed
semiconductors poses a substantial scientific and technological challenge. Halide
perovskites offer a promising platform for electrical injection1, as their optically
excited single-crystal cavities2–4 and predesigned5,6 or postprocessed microstructures7,8
have exhibited low lasing threshold. Indirect electrical pumping of a dual-cavity
perovskite laser was recently obtained9, using a well-established technological
concept of embedding a ...
Added: August 27, 2026
Belousov Y., Кискин М. А., Sidoruk A. et al., Australian Journal of Chemistry 2022 Vol. 75 No. 9 P. 572–580
Four new complexes [Ln(pfaa)3(H2O)2]n (Ln = Eu (1), Tb (2)) and [Ln2Cd2(pfaa)10 (phen)2(EtOH)2]·2MeCN (Ln = Eu (3), Tb (4), phen = 1,10-phenanthroline) based on pentaphorphenylacetic acid (Hpfaa) have been prepared and completely investigated. The structures of compounds 1 and 3 were studied by single crystal X-ray diffraction analysis: the isostructural complexes 1 and 2 represent ...
Added: August 26, 2026
Mazur D., Petr E. Brandyshev, Doronin S. et al., Electrochimica Acta 2026 Vol. 577 Article 149729
The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 2026
Gimaev R., Karpenkov A., Shelkovyi F. et al., Journal of Alloys and Compounds 2026 No. 1080 Article 190307
The magnetothermal properties of the quaternary Fe49Rh46.1Pd3.1Ir1.8 alloy are investigated by a combination of first-principles calculations, structural characterization, magnetometry, calorimetry, and direct measurements of the adiabatic temperature change. An exceptional magnetocaloric response is obtained, with ΔTad reaching −11.9 K in a field of 1.85 T under the discontinuous protocol and −8.6 K under the continuous ...
Added: August 18, 2026
Beck M. E., Seidov S., Mukhin S., Physical Review A: Atomic, Molecular, and Optical physics 2026 Vol. 113 No. 6 Article 063706
Quantum dissipation is studied in the superradiant phase of the extended Dicke model. It is demonstrated analytically by quantum mechanical derivation of the Lindblad equation for the Dicke model in the superradiant state coupled to Caldeira-Leggett thermal bath that the effective viscosity appearing in the semiclassical equations of motion of polaritonic condensate survives in the zero-temperature limit ...
Added: August 13, 2026
S. S. Seidov, N. G. Pugach, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 7 Article 074504
In this manuscript we consider a superconducting film in the vicinity of the critical temperature and presence of the proximity effect. We analytically solve the corresponding linearized Usadel equation and the self-consistency equation, defining the critical temperature. This is a system of coupled differential and integral equations for the anomalous Green's function and the order parameter of ...
Added: August 13, 2026
Ievlev E., Marshakov A., Sumbatian G. et al., Physical Review D - Particles, Fields, Gravitation and Cosmology 2026 Vol. 114 Article 046006
We continue the study of non-Abelian vortex string in 4D N =2 supersymmetric QCD (SQCD) as
critical superstring, and extend this analysis to UðNÞ gauge theory with arbitrary even N and Nf = 2N
number of quarks. We introduce a special mass deformation and show that the SQCD hadron spectrum is
still given by the string spectrum on the ...
Added: August 13, 2026
Мальцева В. Е., Милевская А. В., Милевский Н. А. et al., Теоретические основы химической технологии 2025 Т. 59 № 3 С. 13–22
Проведено квантово-химическое моделирование механизма экстракции Fe(III) из солянокислого раствора с использованием гидрофобных эвтектических растворителей на основе 1-октанола. Установлено, что путь реакции существенно различается в зависимости от того, является ли инертный компонент донором или акцептором водородной связи в димере с октанолом. На основе оценки прочности водородных связей показано, что более слабое взаимодействие между компонентами упрощает протекание ...
Added: May 13, 2026
Luo S., Bi Z., Xiong L. et al., Energy and Environmental Sciences 2026 Vol. 19 No. 6 P. 2069–2083
The insufficient coverage of self-assembled monolayer (SAM) and inadequate control of the buried interface of perovskite still limited the performance of perovskite solar cells (PSCs). Herein, we report a reinforcing SAM and managing perovskite buried interface strategy using ethylenediamine tetramethylenephosphonic acid (EAPA) to address these challenges. Firstly, the EAPA solution washes away the unbound or ...
Added: February 25, 2026
B.V. Andryushechkin, Denisenkov V. S., Komarov N. S. et al., Surface Science 2025 Vol. 760 Article 122769
Adsorption of iodine on Ag(110) has been studied in ultra high vacuum with room temperature scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) in combination with density functional theory (DFT) calculations. It was found that at low coverages iodine forms structure. Further adsorption of iodine leads to compression of atoms in the troughs along direction and formation of domain walls separating domains. As ...
Added: February 17, 2026
Tararushkin E., Ruban A., Bu H. et al., Journal of Molecular Liquids 2026 Vol. 448 Article 129359
This study investigates the molecular mechanisms governing ammonium interactions with glauconite, a potassium- and iron-rich phyllosilicate, focusing on the structure and dynamics of aqueous NH4NO3 solutions confined at mineral interfaces. Glauconite-ammonium nanocomposites (GANs) were prepared with varying ammonium concentrations and characterized by X-ray diffraction, Fourier transform infrared spectroscopy, transmission electron microscopy, scanning electron microscopy, Brunauer-Emmett-Teller method, ...
Added: February 9, 2026
Mikhail R. Samatov, Liu D., Emir S. Amirov et al., The Journal of Physical Chemistry Letters 2025 Vol. 16 No. 51 P. 13068–13074
Ion migration at grain boundaries (GBs) is a key issue leading to the performance degradation of metal halide perovskites (MHPs). Given the weak lattice interactions, the properties of MHPs are highly sensitive to external strain, which is inevitable in practical applications. Nevertheless, a fundamental understanding of the GB behavior under strain is still lacking. Using ...
Added: December 20, 2025
Babicheva R., Kumar A., Kiran R. et al., Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science 2025 Vol. 56 P. 5646–5663
In the work, simulations using Monte Carlo (MC) and molecular dynamics (MD) methods are carried out to investigate the Nb–Ta–Hf–Zr system refractory high-entropy alloys (HEAs). In particular, the effects of chemical composition and grain boundary (GB) network on short-range ordering (SRO) during combined MC/MD modeling of relaxation mimicking diffusion process are investigated on single-crystalline and ...
Added: November 27, 2025
Aliper E., Ryzhov I., Obukhova P. et al., Biochimica et Biophysica Acta - Biomembranes 2026 Vol. 1868 No. 1 Article 184472
Antibodies to peptide 1147 (amino acids 1147-61) of the SARS-CoV-2 protein S are highly diagnostic. Peptide 1147, although located in a region that is partly spatially hidden in the intact protein, is not subject to mutations, suggesting therapeutic potential. The aim of this study was to elucidate the architecture of this region and the way ...
Added: October 20, 2025
Volynsky P., Urban A., Pavlov K. et al., International Journal of Molecular Sciences 2025 Vol. 26 No. 2 Article 553
Alzheimer’s disease (AD) pathogenesis is correlated with the membrane content
of various lipid species, including cholesterol, whose interactions with amyloid precursor
protein (APP) have been extensively explored. Amyloid-β peptides triggering AD are
products of APP cleavage by secretases, which differ depending on the APP and secretase location
relative to ordered or disordered membrane microdomains. We used high-resolution
NMR to probe ...
Added: October 12, 2025
Ustinov A., Гузев М. А., Дальневосточный математический журнал 2016 Т. 16 № 1 С. 39–43
We use the number theory methods for explicit calculation of a static stress field in the system of a 1D chain harmonic oscillators. The sums defining stress field are presented in terms of Korobov polynomials for arbitrary number of oscillators and arbitrary averaging scale. ...
Added: October 9, 2025