• A
  • A
  • A
  • АБВ
  • АБВ
  • АБВ
  • A
  • A
  • A
  • A
  • A
Обычная версия сайта
  • RU
  • EN
  • HSE University
  • Publications
  • Articles
  • Layered double hydroxide - borate composites supported on magnetic nanoparticles: preparation, characterization and molecular dynamics simulations
  • RU
  • EN
Расширенный поиск
Высшая школа экономики
Национальный исследовательский университет
Priority areas
  • business informatics
  • economics
  • engineering science
  • humanitarian
  • IT and mathematics
  • law
  • management
  • mathematics
  • sociology
  • state and public administration
by year
  • 2027
  • 2026
  • 2025
  • 2024
  • 2023
  • 2022
  • 2021
  • 2020
  • 2019
  • 2018
  • 2017
  • 2016
  • 2015
  • 2014
  • 2013
  • 2012
  • 2011
  • 2010
  • 2009
  • 2008
  • 2007
  • 2006
  • 2005
  • 2004
  • 2003
  • 2002
  • 2001
  • 2000
  • 1999
  • 1998
  • 1997
  • 1996
  • 1995
  • 1994
  • 1993
  • 1992
  • 1991
  • 1990
  • 1989
  • 1988
  • 1987
  • 1986
  • 1985
  • 1984
  • 1983
  • 1982
  • 1981
  • 1980
  • 1979
  • 1978
  • 1977
  • 1976
  • 1975
  • 1974
  • 1973
  • 1972
  • 1971
  • 1970
  • 1969
  • 1968
  • 1967
  • 1966
  • 1965
  • 1964
  • 1963
  • 1958
  • More
Subject
News
July 24, 2026
'Physics Is What the World Is Literally Built On'
Physicist Nina Dzhanayeva, recipient of a Vladimir Potanin Foundation scholarship, focuses her research on nanophotonics. In this interview for the HSE Young Scientists project, she discusses nanowells, scientific intuition, and how physics can help in making frangipane cream puffs.
July 20, 2026
Scientists Create Open Dataset for Studying Concentration
A team of Russian researchers, including scientists from HSE University–St Petersburg, has developed the first open multimodal dataset containing recordings of brain activity, heart function, and video observations to help researchers understand what happens in the human brain during deep concentration. In the future, the dataset could accelerate the development of neural interfaces, rehabilitation technologies, and AI systems. The article has been published in Scientific Data.
July 20, 2026
‘Science Is Universal-It Knows No Borders
Fuad Aleskerov, Tenured Professor and Director of the International Centre of Decision Choice and Analysis at HSE University, together with his colleagues, has developed methods of network analysis in bibliometrics that have made it possible to identify patterns in the appearance and citation of publications in academic journals, as well as their influence on each other. When one or a number of studies are frequently cited by a wide range of journals, this is an indicator that the research is of high quality. By contrast, extensive cross-citation within a limited group of journals increases the likelihood of identifying a network of predatory publications.

 

Have you spotted a typo?
Highlight it, click Ctrl+Enter and send us a message. Thank you for your help!

Publications
  • Books
  • Articles
  • Chapters of books
  • Working papers
  • Report a publication
  • Research at HSE

?

Layered double hydroxide - borate composites supported on magnetic nanoparticles: preparation, characterization and molecular dynamics simulations

Journal of Porous Materials. 2020. Vol. 27. P. 735–743.
Ay A. N., Zumreoglu-Karan, B., Kalinichev A. G., Rives V., Trujillano R., Temel A.

Magnetic nanocomposites involving tetraborate ion (TB)-intercalated Mg–Al-layered double hydroxide (LDH) shell supported on magnesium ferrite core particles are synthesized, characterized, and compared with their non-magnetic analogues. The compositions of the obtained nanocomposites were determined and structural investigations were made by powder X-ray diffraction and Fourier transform infrared spectroscopy. Particle characteristics were examined by size distribution, specific surface area measurements, scanning electron microscopy and transmission electron microscopy. Room-temperature magnetic measurements were performed with a vibrating sample magnetometer. The dynamics and structure of the interlayer water molecules and borate ions were studied by molecular dynamics simulations. Analytical and modeling studies verified that the TB ions were arranged between the LDH layers in oblique positions. The products were found to carry ca. 6% boron (10**17 B atom/μg nanocomposite). The magnetic nanocomposite showed superparamagnetic properties and can potentially find applications in biomedical fields for the site-specific delivery of bio-potent boron agents.

Research target: Chemistry Materials Technologies Nanotechnologies
Priority areas: engineering science
Language: English
DOI
Text on another site
Keywords: молекулярная динамикаnanoparticlesнаночастицы molecular dynamics
Publication based on the results of:
Methods for the analysis of the supercomputer efficiency, novel parallel algorithms for molecular dynamics calculations and modeling of transport processes in liquids and biomembranes (2020)
Similar publications
Modeling of the Influence of Temperature on Interaction of a Cathode with a Thin Insulating Film and a Glow Gas Discharge Plasma in a Mixture of Argon and Mercury Vapor
Bondarenko G.G., Kristya V. I., Savichkin D. O. et al., Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques 2026 Vol. 20 No. 2 P. 417–423
A model of a glow gas discharge in a mixture of argon and mercury vapor is formulated in the presence of a thin insulating film on the cathode surface. Dependences of the discharge characteristics on the mixture temperature are calculated in the range of its variation, in which a noticeable contribution to ionization of the working gas is ...
Added: August 1, 2026
Surface-sulfonated Al₂O₃, CeO₂, and TiO₂ as functional fillers for Nafion-type gel polymer electrolytes for lithium metal batteries
Voropaeva D., S. Novikova, I. Stenina et al., Solid State Ionics 2026 Vol. 445 Article 117288
Composite gel polymer electrolytes based on a perfluorinated sulfonic acid cation-exchange MF-4SC membrane containing surface-sulfonated nanoparticles of aluminum oxide, cerium (IV) oxide, and titanium oxide (sAl2O3, sCeO2, and sTiO2, respectively) were prepared by casting from a dispersion in N,N-dimethylformamide and plasticized with a 1,3-dioxolane/1,2-dimethoxyethane mixture. The influence of the filler nature on ionic conductivity, solvent uptake, activation energy, lithium ...
Added: July 30, 2026
A simplified approach to predicting thermal expansion anisotropy of solids from first principles: application to the orthorhombic phase of Mo2C
Dmitry Vasilyev, Gorev V., Ikhsanov R. et al., Journal of Materials Science 2026 No. 61 P. 25452–25470
The orthorhombic phase of 𝛼-Mo2 C is a key component in electrocatalytic applications, as Mo2C-based catalysts can exhibit catalytic performance comparable to or exceeding that of noble metals. Despite its technological relevance, theoretical understanding of the anisotropy in the thermal expansion and related thermoelastic properties of 𝛼-Mo2 C remains limited. In this work, first-principles calculations ...
Added: July 23, 2026
Influence of Pulsed Laser Radiation on the Morphology and Surface Properties of Tungsten Implanted with Helium Ions
Borovitskaya I. V., Pimenov V. N., Korshunov S. N. et al., Physics of Atomic Nuclei 2026 Vol. 89 No. 1 P. S48–S55
The effect of high-power pulsed laser radiation (LR) generated in the GOS 1001 setup in the Q-modulated mode (with a flux power density q equal to 1 × 1014 W/m2, pulse duration t = 50 ns, and the number of pulses N from 1 to 8 in vacuum) on the structure and microhardness of the surface of ...
Added: July 22, 2026
Long-range machine-learning potentials with environment-dependent charges enable predicting LO-TO splitting and dielectric constants
Korogod D., Shapeev A., Ivan S. Novikov, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 2 Article 024104
We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an atomic system. We combine the proposed long-range models with the local moment tensor potential (MTP) and demonstrate that they ...
Added: July 22, 2026
De-Dollarization, Global Economic Integration, and Resilience in BRICS+ Economies
Economies 2026 Vol. 14 No. 07 P. 277
The increasingly rapid process of de-dollarization in the context of growing geopolitical fragmentation has significantly altered the monetary dynamics of the global economy, thereby posing important questions about economic resilience and sustainable development in the emerging world. This research investigates de-dollarization-related macro-financial conditions and their association with economic resilience in the BRICS+ countries during the ...
Added: July 14, 2026
Digital InGaAs/InAlAs short-period superlattices intended for 1.3-μm InP-lasers
V.I. Voitovich, I.S. Makhov, Andryushkin V. V. et al., Journal of Luminescence 2026 Vol. 295 Article 121936
We report on a comparative study of the optical and structural properties of short-period superlattices (SPSLs) based on digital ternary InGaAs/InAlAs alloys and their counterparts with quaternary InGaAlAs barriers, both grown on InP substrates and emitting in the 1.3 μm wavelength range. The heterostructures were grown by molecular beam epitaxy and analyzed using photoluminescence spectroscopy ...
Added: July 8, 2026
Room-temperature, continuous wave lasing in planar microcavities with quantum dots
Babichev A., Bobrov M., Vasil'ev A. et al., Applied Physics Letters 2026 Vol. 128 Article 241102
High-quality planar cavities with low-absorption mirrors based on Al0.2Ga0.8As/Al0.9Ga0.1As layers demonstrate continuous wave lasing at a wavelength of 956 nm. At 300 K, the threshold power density and the quality-factor at the threshold are 4.2 kW/cm2 and 6800. Increasing the pump level above two thresholds results in an enlargement in the quality-factor to at least 19 ...
Added: July 8, 2026
A Way to Create Mn-Containing GdFe3(BO3)4 and the Dopant Effect on Its Magnetic Properties
Moshkina E., Molokeev M., Zolotov A. et al., Journal of Alloys and Compounds 2026 Vol. 1077 Article 189412
A wide series of substitutions in a subsystem of small radii cations M = Al, Cr, Fe, Ga, Sc is possible in rare-earth borates ReM3(BO3)4 with the huntite structure. However, the existence of these compounds where M = Mn still raises doubts. The study presents a synthetic approach developed in the framework of the flux method allowing for the required ...
Added: June 29, 2026
Incorporating Scientific Knowledge into Neural Network Density Functionals
Schneider M., Zaripov D., Dokin R. et al., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414
Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constraints or by machine learning. In this work, we show how both of these approaches can be fused to build both ...
Added: June 26, 2026
Electrodeposition and electrochromic properties of hydrated mixed oxides MoxW1-xO3·2H2O films
Laurinavichyute V., Levin E. E., Mironkova A. A. et al., Surfaces and Interfaces 2026 Vol. 81 Article 108389
In this work we characterize mixed Mo-W acidic deposition solutions with Mo content ranging from 0 to 100 mol.% by Raman and UV–Vis spectroscopy. The obtained distribution diagram of mixed isopolyanions allows one to explain the observed change in film deposition rate with increase in Mo content. It was found that the initial decrease in ...
Added: June 24, 2026
Моделирование влияния температуры на взаимодействие катода с тонкой диэлектрической пленкой и плазмы тлеющего газового разряда в смеси аргона и паров ртути
Г. Г. Бондаренко, Кристя В. И., Савичкин Д. О. et al., Поверхность. Рентгеновские, синхротронные и нейтронные исследования 2026 № 4 С. 29–36
Сформулирована модель тлеющего газового разряда в смеси аргона и паров ртути при наличии на поверхности катода тонкой диэлектрической пленки. Рассчитаны зависимости характеристик разряда от температуры в интервале ее изменения, в котором заметный вклад в ионизацию рабочей газовой смеси дает ионизация атомов ртути метастабильными возбужденными атомами аргона (реакция Пеннинга). Показано, что в случае катода без диэлектрической пленки при повышении температуры до ...
Added: June 20, 2026
Impact of heat treatment on microstructure and mechanical properties of additively manufactured aluminum bronze
Filippova A. V., Yurchenko N. Y., Smirnov S. A. et al., Journal of Alloys and Compounds 2026 No. 1074 Article 189162
This study investigates the effects of post-processing heat treatment at 300–500 °C on the microstructure, hardness, and tensile properties of laser powder bed fusion (PBF-LB) processed Al-bronze processed with energy densities (ED) in the range of 125–938 J/mm3. In the as-printed state, sharp needle-like α + β′ laths form at lower ED whereas with increasing ED, the β′ ...
Added: June 12, 2026
Structural and broadband radio-frequency properties of InGaZnO4 nanoparticles synthesized by gel decomposition method
Zirnik G., Ostovari Moghaddam A., Zhukov S. et al., Journal of Materials Science: Materials in Electronics 2026 Vol. 37 Article 738
In regards to the advances in InGaZnO for flexible transistors applications, herein for the first time we measure the broadband radio-frequency range (10 Hz to 1 MHz) dielectric permittivity ε′ and electrical conductivity σ of InGaZnO4 nanoparticle layers at different temperatures ranging from 10 to 300 K. The InGaZnO4 nanoparticles prepared by metal–nitrate–glycol gel decomposition method exhibited ...
Added: June 6, 2026
DFT-guided charge-state engineering of gold clusters for levodopa recognition: fundamental principles for drug delivery applications
Obijiofor O., Novikov A., New Journal of Chemistry 2026 Vol. 50 No. 23 P. 9749–9768
Rational design of gold-based nanocarriers for neurotherapeutics requires atomic-scale understanding of drug-material interactions. Density functional theory calculations were performed to investigate levodopa (L-DOPA) adsorption on small gold clusters (Au2–Au4) with cationic, neutral, and anionic charges, with additional validation on a larger Au10 cluster using multiple low-energy isomers. Binding free energies (ΔGbind), charge transfer, and electronic descriptors ...
Added: June 3, 2026
Facile and Green Approach to Synthesize Biomass-Derived Zero-/Two-Dimensional Carbon Dots/g-C3N4 Heterojunction for Efficient Photocatalytic and Photoelectrocatalytic Applications
Das A., Saikia J., Maji N. et al., ChemNanoMat 2026 Vol. 12 No. 5 Article e202500733
Developing efficient photoactive materials from bio-derived resources is vital yet challenging for achieving effective water splitting performance. In this work, nano carbon dots (CDs) of zero-dimensional (0D) were synthesized from papaya peel through a simple and eco-friendly process and subsequently anchored onto the two-dimensional (2D) layered structure of graphitic carbon nitride (g-C3N4, GCN) at various ...
Added: June 2, 2026
Optimal Design of Copper-Doped ZnO Heterostructures for Photocatalytic and Photoeletrochemical Performance: A Combined Experimental and DFT Study
Wary R. R., Mahato B., Sharma N. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 5099–5107
Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed ...
Added: June 2, 2026
Scaling Up Molecular Hydrodynamics of Non-Laminar Flows with GPU-Aware MPI
Khnkoian G., Galigerov V., Grishichkin Y. et al., , in: Parallel Computational Technologies, 19th International Conference, PCT 2025, Moscow, Russia, April 8–10, 2025, Revised Selected Papers. (CCIS, volume 2891)Vol. 2891.: Springer, 2026. P. 532–545.
This work presents atomic-scale modeling of the perturbed flow of a Lennard-Jones fluid in a quasi-two-dimensional system containing one billion atoms. A statistically stationary flow regime corresponding to a Reynolds number of Re ≈ 1000 has been achieved, the flow structure has been analyzed, and the energy spectrum of velocities has been calculated. The results ...
Added: May 19, 2026
Perovskite nanoparticles Cs4PbBr6 and CsPbBr3: synthesis, analysis and peculiar optical properties
Гущина В. А., / Series chemrxiv-2023-vpzhz-v2 "ChemRxiv". 2023.
All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are being intensively studied due to their unique properties and wide range of applications; however, however, the nature of their optical properties is not yet fully understood due to the difficulty of synthesis of singlephase nanoparticles. In this article we describe the features of the synthesis of single-phase particles ...
Added: May 14, 2026
КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ МЕХАНИЗМА ЭКСТРАКЦИИ Fe(III) ИЗ СОЛЯНОКИСЛОГО ВОДНОГО РАСТВОРА ЭВТЕКТИЧЕСКИМИ РАСТВОРИТЕЛЯМИ НА ОСНОВЕ 1-ОКТАНОЛА
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
Synthesis, Structures, and Optical Properties of Semiconductor Perovskite Nanoparticles CsBX3 (B = Pb, Mn; X = Br, Cl)
Гущина В. А., Russian Journal of Inorganic Chemistry 2024 Vol. 69 No. 6 P. 940–948
Currently, ABX3 nanoparticles (NPs) based on lead halides attract the attention due to their unique optical properties and a wide range of applications. The preparation of NPs with lead as a partial or complete replacement is particularly interesting because of the toxicity of this chemical element and most of its compounds. In this study, we propose a ...
Added: May 6, 2026
Algorithmic overlaps as thermodynamic variables: from local to cluster Monte Carlo dynamics in critical phenomena
Pilé I., Deng Y., Shchur L., / Series arXiv "math". 2026. No. 2604.10254.
We investigate the spatial overlap of successive spin configurations in Markov chain Monte Carlo simulations using the local Metropolis algorithm and the Svendsen-Wang and Wolff cluster algorithms. We examine the dynamics of these algorithms for two models in different universality classes: the Ising model and the Potts model with three components. The overlap of two ...
Added: April 20, 2026
Multiphosphorylated molecules for buried interface regulation of inverted perovskite solar cells in a two-step process
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
Compression-Induced Lattice Tilting Quenches Ion Migration at Metal Halide Perovskite Grain Boundaries: A Machine Learning Molecular Dynamics Study
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
  • About
  • About
  • Key Figures & Facts
  • Sustainability at HSE University
  • Faculties & Departments
  • International Partnerships
  • Faculty & Staff
  • HSE Buildings
  • HSE University for Persons with Disabilities
  • Public Enquiries
  • Studies
  • Admissions
  • Programme Catalogue
  • Undergraduate
  • Graduate
  • Exchange Programmes
  • Summer University
  • Summer Schools
  • Semester in Moscow
  • Business Internship
  • Research
  • International Laboratories
  • Research Centres
  • Research Projects
  • Monitoring Studies
  • Conferences & Seminars
  • Academic Jobs
  • Yasin (April) International Academic Conference on Economic and Social Development
  • Media & Resources
  • Publications by staff
  • HSE Journals
  • Publishing House
  • iq.hse.ru: commentary by HSE experts
  • Library
  • Economic & Social Data Archive
  • Video
  • HSE Repository of Socio-Economic Information
  • HSE1993–2026
  • Contacts
  • Copyright
  • Privacy Policy
  • Site Map
Edit