Russian Journal of Physical Chemistry B最新文献

{"title":"Phase Behavior of the Freon R404A–Acetone Binary System and SCF Extraction of Acetone from an Aqueous Solution by Freon R404A","authors":"Z. I. Zaripov,&nbsp;R. R. Nakipov,&nbsp;R. A. Usmanov,&nbsp;A. U. Aetov,&nbsp;F. M. Gumerov","doi":"10.1134/S1990793125701830","DOIUrl":"10.1134/S1990793125701830","url":null,"abstract":"<p>The phase behavior of a binary mixture of freon R404A and acetone was experimentally studied at temperatures of 356.15, 372.15, and 392.15 K. The mixture was found to exhibit type I–II phase behavior according to the Williams classification. Supercritical fluid (SCF) extraction was investigated as applied to the separation of acetone from 3.5 and 10 wt % aqueous solutions thereof. In the process carried out at a temperature of 356.15 K (82.85°C), the extraction efficiency was determined to increase as the pressure approached its critical value for the binary system under investigation.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 8","pages":"1681 - 1687"},"PeriodicalIF":1.4,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147621083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of Pressure on CO2 Hydrogenation over a Catalyst Containing Iron on a Carbon Support","authors":"D. V. Vaskova,&nbsp;A. E. Koklin,&nbsp;T. V. Bogdan,&nbsp;N. V. Minaev,&nbsp;V. I. Bogdan","doi":"10.1134/S199079312670003X","DOIUrl":"10.1134/S199079312670003X","url":null,"abstract":"<p>The regularities of carbon dioxide hydrogenation on an Fe-containing catalyst supported on a carbon carrier have been studied in the temperature range of 250–400°C at pressures of 0.1 and 8.5 MPa. Hydrogenation of CO₂ at 0.1 MPa yields only CO. At 8.5 MPa, CO₂ undergoes deeper hydrogenation, forming hydrocarbons (the chain growth probability (α) is 0.54–0.65), the selectivity to which increases with increasing temperature. The best hydrocarbon formation results were obtained at 8.5 MPa and 400°C, with the C₂–C₄ olefin/alkanes ratio of 1.6.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 8","pages":"1747 - 1751"},"PeriodicalIF":1.4,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147621049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT Modeling of Sequential Adsorption of Hydrogen on Active Centers on Mn8O16, Mn8O24 Clusters in Dehydrogenation of Cumene, Ethylbenzene, Propane and Ethane","authors":"N. V. Dokhlikova,&nbsp;A. S. Fedotov,&nbsp;D. Yu. Grachev","doi":"10.1134/S1990793125701684","DOIUrl":"10.1134/S1990793125701684","url":null,"abstract":"<p>The reactions of dehydrogenation of ethane to ethylene, propane to propylene, ethylbenzene to styrene, and cumene to α-methylstyrene on the surface of clusters of manganese oxides have been studied using quantum chemical simulation. The calculations of sequential two-stage hydrogen adsorption on various active centers of clusters’ of manganese oxides MnO₂, MnO₃ were carried out. The modeling results indicate that the intermediates and adsorption complex products on the oxygen active sites of manganese oxide clusters exhibit higher energy stability. In addition, manganese oxide clusters with MnO₃ stoichiometry, which are characterized by a greater number of oxygen active sites, showed enhanced reactivity.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 3","pages":"314 - 325"},"PeriodicalIF":1.4,"publicationDate":"2026-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147667876","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Acidity-Controlled Crystallization, Microstructural and Optical Behavior in Sol–Gel-Derived TiO2 Thin Films","authors":"S. Khodja,&nbsp;M. Atoui,&nbsp;T. Touam,&nbsp;A. Chelouche","doi":"10.1134/S1990793125701635","DOIUrl":"10.1134/S1990793125701635","url":null,"abstract":"<p>Titanium dioxide thin films were synthesized by the sol–gel dip-coating technique under different acidic conditions (pH 5, 3, and 1) to investigate the influence of solution acidity on their structural, morphological, and optical properties. The deposited layers were annealed in air at 400°C for one hour and characterized by X-ray diffraction, Raman spectroscopy, scanning electron microscopy, atomic force microscopy, and ultraviolet–visible spectrophotometry. Structural analyses confirmed that all films crystallize in the anatase phase with a preferred orientation along the (101) plane, without any evidence of anatase–rutile transition. The diffraction and Raman peak intensities, as well as the crystallite size, increased with decreasing pH, indicating enhanced crystallinity under more acidic conditions. Surface imaging revealed that both the grain coarsening and surface roughness increased slightly with increasing sol acidity, in agreement with the observed structural evolution. All films exhibited high optical transparency, with average transmittance values exceeding 70% in the visible region, while the optical band gap slightly decreased with increasing acidity. These results demonstrate that controlled sol acidity effectively tailors the microstructure and optical response of sol–gel-derived titanium dioxide thin films for optoelectronic and photonic applications.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 3","pages":"256 - 263"},"PeriodicalIF":1.4,"publicationDate":"2026-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147667877","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Spectroscopic Characterization and Computational Investigations (DFT, Docking, Molecular Dynamics, MM/PBSA) of New Benzylidene-amino-propan-2-ol Derivatives","authors":"N. Süleymanoğlu,&nbsp;R. Ustabaş,&nbsp;Ş. Direkel,&nbsp;F. Çelik,&nbsp;H. İ. Güler,&nbsp;Y. Ünver","doi":"10.1134/S1990793125701647","DOIUrl":"10.1134/S1990793125701647","url":null,"abstract":"<p>In this study, novel Schiff base derivatives were synthesized through the condensation reactions of aldehyde and amine-functionalized precursors. The structures of the synthesized compounds were confirmed using Fourier Transform Infrared (FT-IR), proton and carbon Nuclear Magnetic Resonance (¹H‑NMR and ¹³C-NMR) spectroscopies. Density Functional Theory (DFT) calculations at the 6‑311++G(d,p) level were performed to support the molecular structures. Schiff bases are well-known for their broad biological activity profiles, and their structural diversity makes them promising scaffolds for developing new agents against rising antimicrobial and antiparasitic drug resistance. Considering the urgent need for novel therapeutics due to the rapid development of resistance among pathogenic microorganisms, the antibacterial and leishmanicidal activities of three synthesized Schiff base derivatives were evaluated by the microdilution method. The results demonstrated that compound 2a shows significant activity and may be a potential drug candidate against both bacteria and <i>Leishmania</i>. Further in vitro and in vivo studies are important to validate its therapeutic potential. Trypanothione reductase (TR), a key redox enzyme in <i>Leishmania infantum</i>, was selected as a validated drug target, and compound 2a was examined using molecular docking and 100 ns molecular dynamics (MD) simulations. The TR–2a complex exhibited stable structural behavior with low Root Mean Square Deviation (RMSD), consistent Radius of Gyration (Rg), and stable Solvent Accessible Surface Area (SASA) values. Transient hydrogen bonds and a favorable MM/PBSA binding energy (–27.31 kcal/mol) supported strong ligand affinity. Overall, the combined biological and computational findings reveal that these Schiff base derivatives particularly compound 2a show promise as lead candidates for future antiparasitic drug development.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 3","pages":"264 - 279"},"PeriodicalIF":1.4,"publicationDate":"2026-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147667878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Facile Low-Temperature Solid-Phase Synthesis of Cubic SnS for Enhanced Photocatalytic Performance","authors":"J. X. Han,&nbsp;H. Chang,&nbsp;C. C. Zhang,&nbsp;B. Y. Liang,&nbsp;J. T. Wu","doi":"10.1134/S1990793125701659","DOIUrl":"10.1134/S1990793125701659","url":null,"abstract":"<p>This study employed tin hydroxysulfate and thiourea as raw materials to successfully prepare single-phase SnS and SnS/SnO composite photocatalysts with unique microstructures via a simple low-temperature solid-state reaction. X-ray diffraction (XRD) analysis revealed that the phase composition of the products was strongly dependent on the thiourea content: an appropriate amount favored the formation of single-phase cubic SnS, while excess thiourea induced the formation of a minor SnO phase. Characterization by scanning electron microscopy (SEM) and transmission electron microscopy (TEM) showed that the materials possessed a multi-scale heterojunction structure, composed of numerous SnS ultrafine nanoparticles (&lt;5 nm) and SnS/SnO crystalline grains (20–30 nm), along with a mesoporous system exhibiting a high specific surface area (80.44 m²/g). Photoelectrochemical tests confirmed that the samples exhibited enhanced photocurrent response and lower charge transfer resistance. In the photocatalytic degradation experiment of methyl orange (MO), the optimal sample achieved complete degradation of the pollutant in just 10 min under visible light and 18 min under UV light. Free radical trapping experiments indicated that superoxide radicals (<span>(centerdot {text{O}}_{2}^{ - })</span>) and hydroxyl radicals (•OH) were the primary active species in the degradation process.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 3","pages":"280 - 288"},"PeriodicalIF":1.4,"publicationDate":"2026-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147667879","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Density Functional Theory Evaluation for the Feasibility of the Li-Based Os-Family Quaternary Heusler Compounds LiNbOsX (X = Si, Ge, Sn) for Thermoelectric Devices","authors":"T. Kaur,&nbsp;J. Singh,&nbsp;K. Kaur,&nbsp;M. Goyal,&nbsp;A. F. Wani,&nbsp;A. P. Singh,&nbsp;D. Jagga","doi":"10.1134/S1990793125701660","DOIUrl":"10.1134/S1990793125701660","url":null,"abstract":"<p>The present study reports the structural stability, electronic features, mechanical robustness and thermoelectric performance of three newly identified 18-valence electron count follower Li-based quaternary Huesler compounds LiNbOsSi, LiNbOsGe, and LiNbOsSn in a unified framework. All properties are computed and examined within the framework of density functional theory and the Boltzmann transport equations. The calculated melting points of all three alloys LiNbOsSi, LiNbOsGe, and LiNbOsSn are found to be 2105 ± 300, 2008 ± 300, and 1904 ± 300 K, respectively. These Os based Li Hueslers compounds have high thermoelectric potential with significant Seebeck coefficient and a favorable figure of merit. The semiconducting nature of all three alloys has been confirmed from the calculated indirect gaps, i.e. 0.0998, 0.248, and 0.32 eV. The structural and electronic properties are discussed along with the particular atomic contribution by the density of states. This study establishes the dynamic and thermodynamic stability of LiNbOsX (X = Si, Ge, Sn) compounds. Therefore, the present study suggests that these LiNbOsX compounds possess the necessary mechanical stability, electronic structure, and thermoelectric efficiency to serve as promising candidates for high-temperature thermoelectric modules.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 3","pages":"289 - 303"},"PeriodicalIF":1.4,"publicationDate":"2026-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147667861","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural, Optical, and Morphological Properties of Cu2SnS3 thin Films Synthesized via Chemical Spray Pyrolysis","authors":"F. Belarbi,&nbsp;A. Smara,&nbsp;A. Djelloul,&nbsp;T. A. Benattia,&nbsp;A. Bouchama","doi":"10.1134/S199079312570160X","DOIUrl":"10.1134/S199079312570160X","url":null,"abstract":"<p>Ternary Cu₂SnS₃ (CTS) thin films were successfully synthesized via chemical spray pyrolysis technique for potential use as absorber layers in thin-film solar cells. X-ray diffraction (XRD) analysis confirmed a single-phase tetragonal CTS with preferred orientations along the (112), (220), and (312) planes, while Scanning Electron Microscopy (SEM) revealed a dense and uniform granular structure. UV-Visible spectroscopy showed a high absorption coefficient and optical bandgap of 1.51 eV, confirming strong absorption in the visible range. X-ray Photoelectron Spectroscopy (XPS) verified the elemental composition and valence states of Cu, Sn, and S elements. These results suggest that CTS thin films fabricated via chemical spray pyrolysis are promising candidates for environmentally friendly and cost-effective photovoltaic absorber materials.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 3","pages":"231 - 238"},"PeriodicalIF":1.4,"publicationDate":"2026-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147667901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of Reducing Agents, Citric Acid and Glycine Assisted Sol–Gel Combustion Synthesis of LaMnO3 Perovskites","authors":"R. R. S. Johnson,&nbsp;A. Dinesh,&nbsp;B. Janarthanan,&nbsp;M. Ayyar,&nbsp;R. P. Patil,&nbsp;V. Mohanavel,&nbsp;M. Santhamoorthy,&nbsp;S. Santhoshkumar","doi":"10.1134/S1990793125701611","DOIUrl":"10.1134/S1990793125701611","url":null,"abstract":"<p>This study illustrates the solution combustion production and characterization of LaMnO₃ perovskite powders for use in solar cell applications. Using precursors based on La and Mn, LaMnO₃ powders were created using the solution combustion process with two distinct Reducing agents (Citric acid and Glycine). The optical, structural, and microstructural characteristics were assessed using Raman spectroscopy, Fourier transform infrared, X-ray diffraction, scanning electron microscopy, Ultraviolet Visible spectrometer, and high-resolution transmission electron microscope. The bandgap for both successfully synthesized LaMnO₃ and the different reducing agents was found to be 1.7 eV. The investigation showed that the heat of synthesis affects the crystalline and particle sizes as well as optical characteristics. The results show potential for the use of LaMnO₃ powders in solar cell applications, particularly due to their narrow bandgap, which can improve efficiency and performance.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 3","pages":"239 - 246"},"PeriodicalIF":1.4,"publicationDate":"2026-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147667917","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An EEG-Driven Exoskeleton Rehabilitation Robot for Upper Limb Recovery Using Empirical Mode Decomposition: A Response Surface Methodology Approach","authors":"K. Vijayakumar,&nbsp;D. Bubesh Kumar","doi":"10.1134/S1990793125701672","DOIUrl":"10.1134/S1990793125701672","url":null,"abstract":"<p>Stroke rehabilitation often requires advanced assistive systems to restore upper-limb functionality. This study presents an electroencephalography (EEG)-driven, six-degree-of-freedom robotic exoskeleton designed to support motor recovery through real-time brain–computer interface control. EEG signals were de-noised using wavelet packet decomposition combined with a Gaussian Mixture Model for improved clarity and feature retention. Extracted features were classified using a Random Forest algorithm, achieving an average accuracy of 85% in detecting motor intentions. The proposed preprocessing led to a 12% increase in SNR and a 15% reduction in RMSE compared to baseline methods. Response Surface Methodology was employed to optimize key kinematic factors joint angle, movement duration, and limb velocity demonstrating significant effects on EEG signal fidelity and control precision. The results highlight the potential of integrating adaptive machine learning with exoskeleton systems to enhance neuro-rehabilitation outcomes.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 3","pages":"304 - 313"},"PeriodicalIF":1.4,"publicationDate":"2026-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147667864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}