?
Effect of morphology and size on the thermodynamic stability of cerium oxide nanoparticles: Experiment and molecular dynamics calculation.
Nanotechnology Reviews. 2022. Vol. 11. No. 1. P. 620–624.
Cerium oxide nanoparticles have unique catalytic and oxygen storage capacity properties. In this work, the morphology and size of cerium oxide nanoparticles were experimentally and theoretically investigated. For the synthesis of nanoparticles, the laser ablation method was used. The analysis of the size and morphological characteristics of nanoparticles was performed using transmission electron microscopy. Using the method of molecular dynamics, we reveal the limiting dimensional transition from octahedral morphology to a spherical form in cerium oxide nanoparticles. The results obtained will be relevant for the controlled synthesis of nanostructured materials based on cerium oxide.
Shi R., Yu Y., Chibisov A., International Journal of Hydrogen Energy 2025 Vol. 107 P. 52–62
Cyanide containing wastewater can cause livestock death and reduce agricultural production and electrochemical reduction of cyanide (CNRR) is a promising way to eliminate its harm and turn waste into valuable products. However, the reaction mechanism and function of electrocatalysts for CNRR have not been fully understood yet. Herein we identify a two-dimensional (2D) conductive copper-organic ...
Added: October 11, 2026
Ostovari Moghaddam A., Mehrabi-Kalajahi S., Solizoda I. A. et al., Metals and Materials International 2026 P. 1–9
Off-stoichiometric boron-doped chemically complex intermetallic alloys (CCIMAs) have recently emerged as a new avenue for overcoming the low temperature brittleness of ordered superlattices. However, their behavior at high temperatures remains unexplored. In this study, a novel (Ni39.6Co29.3Cr10Al15.8Ta3.3Nb2)98.5B1.5 CCIMA was prepared and its oxidation resistance over a wide temperature range (500 °C–950 °C) was studied. The ...
Added: October 1, 2026
Yurova P., Stenina I., Yaroslavtsev A. B., Membranes and Membrane Technologies 2026 Vol. 8 No. 1 P. 1–8
In this work, the effect of applying layers of polyethyleneimines with different molecular weights
(1300 and 25000 Da), polystyrene sulfonic acid or sodium polyacrylate on the surface of the heterogeneous
membrane MK-40 on the selectivity to singly charged ions was investigated. It is shown that the modification
leads to an increase in the selectivity coefficients P(Na+/Ca2+) and P(Li+/Mg2+), ...
Added: September 24, 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
Ahsan M., Imran Ali, Chemical Papers 2026
Benzenoid hydrocarbons are structurally regular aromatic compounds, which makes them well suited for quantitative structure–property relationship (QSPR) studies. This study presents a QSPR analysis of nineteen benzenoid hydrocarbon species using degree-based topological co-indices. We developed a Python program to compute eleven degree-based topological co-indices from molecular graphs and evaluated their ability to explain variations in ...
Added: September 8, 2026
Zhou J., Zhou X., Zaman N. et al., ACS Applied Materials & Interfaces 2026 Vol. 18 No. 36 P. 49359–49369
Blue QLEDs face a critical challenge in balancing high luminous efficiency with operational stability, primarily due to uncontrolled electron injection and interfacial trap-assisted recombination. Here, we present a facile aqueous ZnCl2 post-treatment strategy to engineer ZnMgO (ZMO) electron transport layers (ETLs). This approach leverages a synergistic mechanism of hydrolysis-induced recrystallization and chloride-mediated surface passivation to transform ...
Added: September 5, 2026
Taye B. Z., Zhu J., Liu Z. et al., Materials Science and Engineering: R: Reports 2026 Vol. 171 Article 101262
Wide-bandgap (WBG) perovskites used in monolithic tandem solar cells are limited by nonradiative recombination losses and operational instability originating from defect formation during crystallization and their subsequent evolution under illumination. Here, we show that defect formation can be regulated at the precursor stage by coordination chemistry, instead of relying only on post-crystallization passivation. A fluorinated ...
Added: July 1, 2026
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
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
Гущина В. А., Mendeleev Communications 2025 Vol. 35 No. 2 P. 193–195
All-inorganic perovskite CsPbBr3 and Cs4PbBr6 nanoparticles are intensively studied for their unique optical properties, though synthesizing single-phase nanoparticles has posed challenges. Detailed synthesis method of CsPbBr3 and Cs4PbBr6 single-phase nanoparticles and their chemical and phase analysis are described. Distinctive optical characteristics, such as photoluminescence, optical band gap and the Urbach tail region, are revealed and explained within the current ...
Added: May 14, 2026
Гущина В. А., Physics of Complex System 2026 Vol. 7 No. 1 P. 3–15
Heterostructures based on ZnO nanorods and CsPbBr3 nanocrystals were investigated for their potential as semiconductor SERS substrates. We found that ZnO morphology governs the efficiency of interfacial energy transfer, leading to enhanced photoluminescence under 390 nm excitation and a noticeable reduction of the bandgap in the composites. Raman analysis revealed a pronounced intensity enhancement and ...
Added: May 14, 2026
Semenova D., Radygina A., Zaripova J. et al., Nutrition and Food Science 2026 Vol. 56 No. 5 P. 969–981
Purpose
This study aims to investigate how objective (chemical composition, processing method) and subjective (perceived fat content) milk characteristics influence taste perception.
Design/methodology/approach
A blind tasting experiment was conducted with 36 participants who evaluated six commercial milk samples (all 2.5% fat) differing in thermal processing and brand territorial coverage. Each sample was tasted twice, yielding 432 observations. Fatty ...
Added: May 14, 2026
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
Ekaterina G. Odintsova, Darya L. Gurina, Yury A. Budkov, Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 736 Article 139693
The behavior of water under nanoscale confinement is crucial for numerous technologies; yet predicting its
properties remains challenging due to the complex interplay of pore geometry and surface chemistry. While the
influence of general hydrophilicity is recognized, the specific role of the flexibility of surface functional groups - a
key molecular-scale feature - has remained underexplored. To address ...
Added: January 24, 2026
Taye B., Bi Z., Zhilenkov A. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 2 P. 685–690
Interfacial defects remain a key limitation of the performance of perovskite solar cells (PSCs). Using first-principles density functional theory (DFT) and SCAPS-1D device simulations, we examine how sulfonate and primary amine salts can jointly passivate the SnO2/perovskite buried interface. The sulfonate group forms strong S–O–Sn bonds with surface Sn atoms, while the ammonium cation anchors ...
Added: December 29, 2025
Gurina D., Budkov Y., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 733 Article 139276
Molecular dynamics (MD) simulations were employed to investigate the solubilization of gallic acid (GA) and quercetin (QCTN) in water reverse micelles (RMs) stabilized by sodium bis(2-ethylhexyl) sulfosuccinate (AOT) in isooctane, carbon tetrachloride (CCl4), and supercritical carbon dioxide (scCO2). The results revealed distinct solvent-dependent RM morphologies: ellipsoidal and near-spherical in isooctane, near-spherical in CCl4, and elongated, ...
Added: December 17, 2025
СПб.: Университет ИТМО, 2024.
Издание содержит результаты научных работ молодых ученых, доложенные на Пятьдесят третьей (LIII) научной и учебно-методической конференции Университета ИТМО, проходившей с 29 января по 02 февраля 2024 года, по тематикам: робототехника и искусственный интеллект, системы управления и электроинженерия, мультимедиа-технологии, дизайн и юзабилити, программная инженерия и компьютерные технологии, цифровые технологии в индустрии, фотоника и прикладная оптика, деятельность ...
Added: December 13, 2025
MDProcessing.jl: Julia Programming Language Application for Molecular Dynamics Trajectory Processing
Pisarev V., Panov M., , in: Supercomputing: 9th Russian Supercomputing Days, RuSCDays 2023, Moscow, Russia, September 25–26, 2023, Revised Selected Papers, Part II* 2.: Springer, 2023. P. 209–222.
Molecular simulations and molecular dynamics in particular are among the most performance-demanding computational methods. As the scale of simulations increases, the task of processing the simulation results becomes a computationally-hungry problem as well. The usual approach to build easy-to-use post-processing tools is based on providing an interface to a high-performance library called from a scripting ...
Added: November 11, 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
Zhu X., Jiang X., Fu S. et al., Advanced Energy Materials 2025 Vol. 15 No. 47 Article e03666
Perovskite solar cells (PSCs), as a promising photovoltaic technology, have achieved remarkable progress in efficiency. However, perovskite with soft-lattice nature inherently suffers from severe iodine losses under photothermal operation, leading to the irreversible degradation in their photovoltaic performance, thereby remaining a great challenge to achieving durable PSCs. Here, electrostatic iodine regulation is reported by rational ...
Added: October 4, 2025
Туханова В. Ю., Костюмология 2025 Т. 10 № 2
The article presents the method of developing the digital animated presentation of clothing. The features of the design stages of digital products of fashion industry are considered, taking into account the immersive effect. The author provides an overview of the current state of development of immersive technologies in the global context. Immersiveness is defined as ...
Added: October 3, 2025
Туханова В. Ю., Kankulov A., Костюмология 2025 Т. 9 № 4
The article presents the study focused on the development of a conceptual scientific and methodological model for designing products in the apparel and footwear industries within a digital environment. It examines the specific features of the design stages of light industry products, considering the integration of innovative technologies into higher education programs for training specialists ...
Added: October 3, 2025
Туханова В. Ю., Бородина Е. В., Костюмология 2024 Т. 9 № 2
The article presents a study of the technology of creating digital 3D models using computer programs. The impact of Computer-Generated Imagery on the formation of fashion trends in creative industries is analyzed. The purpose of the study is to study Computer-Generated Imagery in the development of the fashion industry and the formation of fashion trends. ...
Added: October 3, 2025