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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:
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
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
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
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
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
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
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
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
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
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
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
Корзникова Е. А., Babicheva R. I., Davletbakov A. A. et al., JOURNAL OF MATERIALS SCIENCE: MATERIALS IN ENGINEERING 2026 Vol. 21 Article 84
The influence of crack position and its size on short-range ordering (SRO) and high-temperature cyclic deformation behavior of refractory high-entropy alloy (RHEA) HfNbTiZr using bicrystal models has been investigated by combined Monte-Carlo (MC) and molecular dynamics (MD) simulations. It was revealed that the SRO process is affected not only by the crack size, namely the ...
Added: September 24, 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