Russian Journal of Physical Chemistry B最新文献

{"title":"Molecular Dynamics Modelling of Poly(N-Isopropylacrylamide) Dissolution in Water","authors":"D. A. Rubtsov,&nbsp;G. A. Simenido,&nbsp;P. S. Timashev,&nbsp;E. N. Golubeva","doi":"10.1134/S1990793125701787","DOIUrl":"10.1134/S1990793125701787","url":null,"abstract":"<p>Poly(N-Isopropylacrylamide) (PNIPAM) is one of the most studied thermoresponsive polymers. PNIPAM is of significant interest because of its biomedical applications, such as tissue engineering and drug delivery systems. Molecular dynamics (MD) is common approach to simulate interactions between solvent and macromolecules and to describe conformational transitions. Previous MD studies of PNIPAM-water system focused on coil-to-globule transition. In present work, the opposite process—dissolution of PNIPAM molecule in water, is simulated using full atomic MD with reactive force field. The method developed in present work is promising for modelling complex processes involving thermoresponsive polymers in solutions.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 4","pages":"419 - 423"},"PeriodicalIF":1.4,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738820","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":"Studies of ZnO-Based Coatings on Glass and Silicon Substrates Using the Sol-Gel Method","authors":"C. Zegadi,&nbsp;A. Djelloul,&nbsp;N. Hamdadou,&nbsp;K. Arjunan,&nbsp;M. Guezzoul","doi":"10.1134/S1990793125701799","DOIUrl":"10.1134/S1990793125701799","url":null,"abstract":"<p>This study investigates the influence of substrate type on the growth and morphological characteristics of zinc oxide (ZnO)-based metal oxide microstructures. Pure ZnO, Sn-doped ZnO (5 and 7%), and Fe-doped ZnO (5 and 7%) thin films with a molarity of 0.1 M were synthesized on glass, and silicon (Si) substrates. Scanning Electron Microscopy (SEM) and X-ray Diffraction (XRD) analyses revealed substrate-dependent structural variations. On glass substrates, all samples exhibited uniform “micro-wrinkle” structures with widths ranging from 0.2 to 1.44 µm, attributed to thermal stress from rapid cooling, alongside interconnected crystallites (17–50 nm). Doping with Sn or Fe enhanced crystallite coalescence, while the thermal expansion mismatch between ZnO and glass induced residual stress and consequently surface cracking. XRD patterns of pure and Sn- or Fe-doped ZnO thin films revealed a single-phase hexagonal wurtzite structure with no detectable secondary phases, confirming the successful incorporation of both dopants into the ZnO lattice. All films exhibited a polycrystalline nature with dominant orientations along the (100), (002), and (101) planes. Both dopants enhanced the diffraction peak intensities, indicating improved crystallinity. Doping improves crystallinity, with Sn inducing pronounced grain growth (~47 nm), while Fe results in moderate changes (~31–40 nm) relative to undoped ZnO (~34–36 nm). Nearly unchanged lattice parameters indicate that both dopants modify crystallinity and grain size without altering the basic ZnO lattice. Silicon substrates produced denser, stress-relieved layers with hexagonal (Sn/Fe-doped) or sheet-like (pure ZnO) crystals without folds because of the lower thermal expansion coefficient (2.6 × 10^–6°C^–1) of Si. XRD showed hexagonal wurtzite ZnO, and the lattice constants (e.g., the c-axis decreases for tin-doped ZnO) were related to the dopant. The thermal property and doping of the substrate play an essential role in modulating the morphology and stress distribution of microstructures, as well as the growth of crystallites, which is helpful for the design of optimized ZnO-based thin film applications.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 4","pages":"424 - 437"},"PeriodicalIF":1.4,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738367","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":"Creation of Luminous Charged Particles Using Capillary and Corona Discharges","authors":"V. L. Bychkov,&nbsp;A. A. Logunov,&nbsp;K. N. Kornev,&nbsp;D. V. Bychkov,&nbsp;O. S. Surkont","doi":"10.1134/S1990793125701817","DOIUrl":"10.1134/S1990793125701817","url":null,"abstract":"<p>Experiments on the capillary plasma generator’s jet formation of autonomous long-lived luminous particles of lead, tin or solder up to 5–7 mm in size and their charging using ions created using a corona discharge were carried out. The capillary plasma generator interacted with the energy of 1176 and 1472 J inputted in the discharge. Formed metal compact long-lived luminous formations were charged by ions in the field of the corona discharge. The applied voltage to the corona discharge ranged from 5 to 15 kV, and the discharge current was in the range of 10–100 µA. At that, the sign of the ions coincided with the sign of the corona discharge. In the case of a negative corona using under experimental conditions, neutral particles were charged to a value of about 1.3 × 10^–7 C. Produced objects have properties similar to those of real ball lightning.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 4","pages":"446 - 450"},"PeriodicalIF":1.4,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738904","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 Combined Machine Learning and Molecular Docking Approach to Design Piperidine Derivatives as Antioxidant","authors":"R. Sayyadikordabadi,&nbsp;O. Alizadeh,&nbsp;M. Mokhtary,&nbsp;G. Ghasemi","doi":"10.1134/S1990793125701714","DOIUrl":"10.1134/S1990793125701714","url":null,"abstract":"<p>This study employed four distinct modeling techniques to analyze the structure-activity relationships (SAR) of 13 highly substituted piperidine derivatives across five concentration levels. Among the linear and nonlinear methods evaluated, the hybrid approach combining a Genetic Algorithm with an Artificial Neural Network (GA-ANN) and other machine learning techniques demonstrated better predictive performance, as measured by the correlation coefficient (<i>R</i>²) and root mean square error (RMSE). The study employed a multifaceted computational approach to investigate radical scavenging activity. The Genetic Algorithm-Artificial Neural Network (GA-ANN) method identified several significant molecular descriptors, including the negative logarithm of the diphenylpicrylhydrazyl (DPPH) concentration (–log[DPPH]), atomic van der Waals volume-weighted parameters, information content related to distance magnitude, and the mass-weighted distance matrix. Furthermore, machine learning analysis confirmed the importance of specific descriptors, emphasizing the mean information content on the distance degree equality, atomic van der Waals volume, and atomic mass-weighted properties as the most relevant for predicting antioxidant activity. Molecular docking studies provided further insights into binding interactions. Among the piperidine derivatives analyzed, derivative 8 exhibited the lowest binding affinity (highest energy) with the 6lu7A receptor, while derivative 3 formed the highest number of hydrogen bonds with the same target. In conclusion, our results suggest that the integrated application of GA-ANN, machine learning, and molecular docking could be a viable strategy. This combined methodology enhances the understanding of the relationship between physicochemical molecular features and biological activity mechanisms, thereby facilitating the rational design of novel therapeutic agents.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 4","pages":"349 - 362"},"PeriodicalIF":1.4,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738908","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":"Ibuprofen in Lipid Bilayers. MD Simulations","authors":"E. Shelepova,&nbsp;E. Yakush,&nbsp;N. Medvedev","doi":"10.1134/S1990793125701775","DOIUrl":"10.1134/S1990793125701775","url":null,"abstract":"<p>A systematic study of ibuprofen in various lipid bilayers was carried out using molecular dynamics simulation to refine, complements and generalize previously obtained results. Pure bilayers, both saturated and unsaturated, as well as containing 20 and 40 mol % cholesterol were studied at ibuprofen concentrations up to 3% drug/lipid ratio. It was obtained that ibuprofen exhibits similar behavior in all studied bilayers and concentrations. Ibuprofen molecules are located at the region of the lipid heads, forming hydrogen bonds with lipid oxygen and water molecules, and preferably orientated with their hydrophobic parts inside the bilayer. No tendency for clustering of ibuprofen molecules was observed. They are in active motion, rising towards the head region and dipping into the hydrophobic core, and some of them can change their orientation significantly. Ibuprofen does not noticeably affect the properties of the bilayers at the considered concentrations. However, in the bilayer with 40 mol % cholesterol, we found that ibuprofen molecules appeared more often in the center of the bilayer and caused some disorder of the lipid tails.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 4","pages":"407 - 418"},"PeriodicalIF":1.4,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738372","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 Morphological and Luminescent Properties of Yb3+-Doped K2La1–xYbx(PO3)5 for Near-Infrared Photonic Applications","authors":"H. Rahmouni,&nbsp;L. Ajili,&nbsp;S. Sassi,&nbsp;M. Férid","doi":"10.1134/S1990793125701702","DOIUrl":"10.1134/S1990793125701702","url":null,"abstract":"<p>This work explores the structural, morphological, and luminescent characteristics of Yb³⁺-doped K₂La_1–<i>x</i>Yb_<i>x</i>(PO₃)₅ phosphors, synthesized with varying ytterbium concentrations (<i>x</i> = 0.005, 0.01, 0.05, 0.2). Scanning Electron Microscopy analysis reveals a polycrystalline microstructure with irregular grains and uniform Yb³⁺ distribution, confirmed by Energy Dispersive Spectroscopy. X-ray Diffraction patterns indicate a stable monoclinic phase with slight lattice strain at higher doping levels, while Fourier Transform Infrared spectroscopy verifies the integrity of the phosphate framework despite local distortions. Luminescence measurements under 892 nm excitation exhibit characteristic near-infrared emission around 992 nm, with optimal intensity observed at 5% Yb³⁺ concentration. The decay time decreases with increasing doping due to quenching effects but is still usable for photonic applications. These results suggest the suitability of K₂La_1–<i>x</i>Yb_<i>x</i>(PO₃)₅ as a promising candidate for near-infrared emitting materials, especially at intermediate dopant levels.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 4","pages":"339 - 348"},"PeriodicalIF":1.4,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738907","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":"Catalytic Properties of Pd and a Pd–Cu Composite, Deposited on Alumina from Supercritical CO2, in the Reaction of Selective Hydrogenation of Acetylene","authors":"M. Yu. Sinev,&nbsp;P. R. Vasyutin,&nbsp;Yu. A. Gordienko,&nbsp;P. V. Markov,&nbsp;M. O. Kostenko,&nbsp;Ya. I. Zuev","doi":"10.1134/S1990793125701878","DOIUrl":"10.1134/S1990793125701878","url":null,"abstract":"<p>The catalytic properties of palladium and a palladium–copper composite, both deposited on γ-Al₂O₃ from a supercritical carbon dioxide (SC CO₂) medium, were studied in the selective hydrogenation of acetylene to ethylene. Complexes of palladium and copper with hexafluoroacetylacetone were used as precursors of the active component. The acetylene hydrogenation process was studied in a reaction mixture comprising 1.0 vol % C₂H₂, 93.7 vol % C₂H₄, and 5.3 vol % H₂, which imitated the mixture used in the industrial process of acetylene removal from ethylene produced by the pyrolysis of hydrocarbon feedstock. It was shown that the Pd/Al₂O₃ sample obtained by depositing palladium from a SC CO₂ medium with subsequent reduction in hydrogen had an “egg-shell” type of distribution of the active component: it was concentrated in a thin (about 0.07 ± 0.01 mm) outer layer of a spherical support granule with a diameter of 1 mm. In the case of the PdCu/Al₂O₃ composite, the active component was deposited to a significant depth along the granule diameter and had an uneven distribution. The Pd/Al₂O₃ sample exhibited high activity and moderate selectivity in acetylene hydrogenation to ethylene. The same sample after crushing and loading into the reactor (fraction 0.2–0.4 mm) demonstrated higher selectivity while maintaining high activity. The PdCu/Al₂O₃ sample exhibited lower activity and selectivity in the target process. The catalyst properties were shown to depend on the method of obtaining the supported palladium-containing systems, and the transfer processes in the grain and catalyst layer were found to have a significant influence on the performance of the acetylene hydrogenation in an acetylene–ethylene mixture.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 8","pages":"1708 - 1716"},"PeriodicalIF":1.4,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147621050","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":"Study of the Influence of Micronization of N-Butyl-N-Methyl-1-Phenylpyrrolo[1,2-a]Pyrazine-3-Carboxamide by Rapid Expansion of Supercritical Fluid on the Kinetics of Dissolution from Tablets","authors":"V. B. Markeev,&nbsp;A. M. Vorobei,&nbsp;S. V. Tishkov,&nbsp;E. V. Blynskaya,&nbsp;O. O. Parenago,&nbsp;V. L. Dorofeev","doi":"10.1134/S1990793125701842","DOIUrl":"10.1134/S1990793125701842","url":null,"abstract":"<p><i>N</i>-Butyl-<i>N</i>-methyl-1-phenylpyrrolo[1,2-a]pyrazine-3-carboxamide (GML-3) is a compound with both anxiolytic and antidepressant activity. Like most compounds developed as active pharmaceutical ingredients (APIs), it is virtually insoluble in water, which can negatively impact its bioavailability and complicate the development of tablets based on it. According to the Noyes–Whitney equation, the solubilization of poorly soluble APIs in water is possible by increasing the contact area with the aqueous medium or by achieving a supersaturated state in the solution. The surface area of APIs can be increased by micronization using a method such as rapid expansion of a supercritical solution (RESS). The solubility of GML-3 in CO₂ enables its micronization by the RESS method and the development of tablets with the micronized API.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 8","pages":"1688 - 1692"},"PeriodicalIF":1.4,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147621113","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":"Extraction of Biologically Active Compounds from Aspen (Populus tremula L.) Bark by Supercritical Carbon Dioxide","authors":"L. Yu. Yarullin,&nbsp;S. A. Kovalenko,&nbsp;Ya. Yu. Korepanova,&nbsp;I. M. Abdulagatov,&nbsp;V. F. Khairutdinov,&nbsp;M. A. Sysoeva,&nbsp;L. Z. Sharafutdinova","doi":"10.1134/S1990793125701854","DOIUrl":"10.1134/S1990793125701854","url":null,"abstract":"<p>Extracts of the bark of the common aspen <i>Populus tremula</i> L. were obtained by supercritical (SC) fluid extraction with carbon dioxide at temperatures of 313.15 and 333.15 K and pressures from 15 to 35 MPa. The component composition of the CO₂ extract of <i>Populus tremula</i> L. bark was determined by chromatography–mass spectrometry, which identified significant amounts of fatty acids and their esters. It was determined that conventional liquid extraction with petroleum ether is significantly less effective than SC CO₂ extraction in terms of the content of steroidal and triterpenoid components of <i>Populus tremula</i> L. bark in the final product.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 8","pages":"1693 - 1700"},"PeriodicalIF":1.4,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147621114","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":"Features of the Combustion of Coals in an Oxygen Atmosphere and Water–Oxygen Fluid at Elevated Pressure","authors":"O. N. Fedyaeva,&nbsp;S. A. Semenova,&nbsp;S. A. Alekhin,&nbsp;A. P. Grebennikov,&nbsp;S. A. Lizunov","doi":"10.1134/S1990793125701829","DOIUrl":"10.1134/S1990793125701829","url":null,"abstract":"<p>The paper studies the oxidation of coals with different degrees of coalification in an oxygen atmosphere and water–oxygen fluid (oxygen excess ratio 1.22–1.43) when heating the reactor at a constant rate (1 deg/min) to 550°C. From the time dependences of the temperature and pressure of the reaction mixtures, it follows that the addition of water to oxygen reduces the ignition temperature of coals and intensifies their combustion. This effect is most pronounced for coals with a high degree of coalification. At certain values of total heat release, the oxidation of coals in both the O₂ atmosphere and water–oxygen fluid (H₂O–O₂ fluid) occurs by the thermal explosion mechanism. The influence of the composition of organic and mineral components of coals on their ability to ignite is discussed.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 8","pages":"1669 - 1680"},"PeriodicalIF":1.4,"publicationDate":"2026-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147621082","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}