?
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:
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
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
Nesterova I., Kondratyuk N., Budkov Y. et al., Advances in Colloid and Interface Science 2025 Vol. 346 Article 103623
Room temperature ionic liquids show great promise as electrolytes in various technological applications, such as energy storage or electrotunable lubrication. These applications are particularly intriguing due to the specific behavior of ionic liquids in nanoconfinement. While previous research has been focused on optimizing the required characteristics through the selection of electrolyte properties, the contribution of ...
Added: September 2, 2025
Kashurin O., Deshchenya V., Kondratyuk N., Fluid Phase Equilibria 2025 Vol. 589 Article 114244
The shear viscosity of organic liquids is very important for industrial applications. This paper focuses on the blind prediction of concentration-viscosity dependencies for organic mixtures at 298.15 K and 1 bar using molecular dynamics methods. Two mixtures are considered: tributyrin+1-decanol and 1,2-butanediol+1-decanol. The interatomic interactions are described using the COMPASS force field, which is modified ...
Added: August 12, 2025
Semenchuk A., Kondratyuk N., Kopanichuk I., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2025 Vol. 708 Article 135994
The surface effects play a major role in various problems. In this paper, we present a new method for calculating contact angles in simulations based on density profiles of liquids in slit pores. We derive analytical expressions for the interface area, range of existence, and density profiles for different types of interface shapes in a ...
Added: August 12, 2025
Kobernik T. N., A. I. Kartsev, The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 49 P. 12151–12155
We report a numerical investigation of the chemical adsorption of acetone and carbon dioxide gases by a cobalt telluride (III) 2D layer. Calculations were performed using first principles calculations within the density functional theory to evaluate the adsorbed gas impact on the material’s conductivity. The adsorption of carbon dioxide was found to significantly affect the ...
Added: February 27, 2025
Ahmad Ostovari Moghaddam, Fereidonnejad R., Mikhailov D. et al., Materials Letters 2024 Vol. 359 Article 135968
Interatomic potentials based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) have been developed for Al-Mn, Ti-Mn and Cu-Mn binary alloys. The potentials were utilized to determine structural, mechanical and thermodynamic properties of intermetallic phases, which were in good agreement with the experimental data or first-principles calculations. The potentials can be utilized to study different properties ...
Added: January 23, 2025
Ostovari Moghaddam A., Fereidonnejad R., Mikhailov D. et al., Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 2024 Vol. 87 Article 102753
Interatomic potentials based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM)
have been developed for Fe-V and Cr-V binary alloys. The structural, mechanical and thermodynamic properties
of various stable and metastable phases in Fe-V and Cr-V binary systems were calculated by molecular dynamic
(MD) simulation using the developed 2NN-MEAM potentials. A good consistency between the MD-calculated
data and the ...
Added: January 12, 2025
Darya Gurina, Budkov Y., Journal of Molecular Liquids 2025 Vol. 419 Article 126734
In this study, we used molecular dynamics simulations to investigate the effects of diluting [EMIM][NTf2] with DMSO on the behavior of the electrolyte within negatively charged slit-like micropores. Our results demonstrate clear differences in electrolyte composition between confined and bulk phase. Increasing the DMSO content leads to higher concentrations of counterions within the pores, particularly ...
Added: December 22, 2024
Neuberger A., Shalygin A., Trofimov Y. A. et al., Structure 2025 Vol. 33 No. 1 P. 91–103.e5
TRPV6 is a Ca2+ selective channel that mediates calcium uptake in the gut and contributes to the development
and progression of human cancers. TRPV6 is represented by the ancestral and derived haplotypes
that differ by three non-synonymous polymorphisms, located in the N-terminal ankyrin repeat domain
(C157R), S1–S2 extracellular loop (M378V), and C-terminus (M681T). The ancestral and derived haplotypes
were ...
Added: December 9, 2024
Ahmad Ostovari Moghaddam, Fereidonnejad R., Moaddeli M. et al., Computational Materials Science 2025 Vol. 247 Article 113534
The second nearest-neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials were developed for Zr-X (X = Co, Fe, Ni) binary alloys. The structural, mechanical and thermodynamic properties of various stable and metastable phases in Zr-Co, Zr-Fe and Zr-Ni binary systems were calculated by molecular dynamic (MD) simulation using the developed 2NN-MEAM potentials. The results obtained by ...
Added: November 12, 2024
Bug D., Moiseev I. S., Porozov Yu.B. et al., Frontiers in Molecular Biosciences 2024 Vol. 11 Article 1441180
The Dicer protein is an indispensable player in such fundamental cell pathways as miRNA biogenesis and regulation of protein expression in a cell. Most recently, both germline and somatic mutations in DICER1 have been identified in diverse types of cancers, which suggests Dicer mutations can lead to cancer progression. In addition to well-known hotspot mutations ...
Added: October 16, 2024
Полянский А. А., Efremov R., Биологические мембраны 2024 Т. 41 № 4 С. 403–421
The paper overviews the results of computational studies of the molecular mechanisms underlying
the adaptation of model cell membranes taking place during their interaction with proteins and peptides. We
discuss changes in the structural and dynamic parameters of the water–lipid environment, the hydrophobic/
hydrophilic organization of the lipid bilayer surface (the so-called “mosaicity”), etc. Taken together,
these effects are ...
Added: September 19, 2024