Russian Journal of Physical Chemistry B最新文献

{"title":"Experimental and Theoretical Studies on the Synthesis, Electronic Structure and Biphasic Extraction Properties of Functionalized Thia-Crown Ethers","authors":"B. Çiçek,&nbsp;A. Ergün,&nbsp;Ü. Çalışır,&nbsp;A. Azizoglu","doi":"10.1134/S1990793125701763","DOIUrl":"10.1134/S1990793125701763","url":null,"abstract":"<p>In the present study, three thia-crown ether derivatives (<b>AE1</b>, <b>AE2</b>, <b>AE3</b>) were synthesized using diacyl chlorides and tri(ethylene glycol) dithiol, and characterized by infrared, proton nuclear magnetic resonance, and mass spectrometry. Their metal complexation properties with K⁺, Na⁺, Ag⁺, Ca²⁺, Mg²⁺, Zn²⁺, and Fe²⁺ were investigated using liquid–liquid ion-pair extraction in chloroform and dichloromethane. Extraction efficiencies, equilibrium constant, and Gibbs free energies were calculated. <b>AE1</b> and <b>AE2</b> exhibited the highest extraction efficiencies for K⁺ and Zn²⁺ (&gt;95%), whereas Na⁺ and Ca²⁺ showed the lowest. The solvent type significantly influenced extraction selectivity, with dichloromethane enhancing K⁺ selectivity. The results correlated well with the hard–soft acid–base principle, where <b>AE3</b>, having the highest hardness, favored harder metal ions, while <b>AE1</b> and <b>AE2</b>, being softer, preferred softer or borderline cations. Density Functional Theory calculations supported the experimental findings, providing insights into ligand electronic structures through frontier molecular orbital energy gaps and global hardness values. The study demonstrates that structural differences among ligands and solvent polarity critically affect metal ion selectivity and efficiency.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 4","pages":"396 - 406"},"PeriodicalIF":1.4,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738370","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":"Enhanced Diamond Surface Etching via Carbothermal Reduction","authors":"C. Wang,&nbsp;J. T. Zhao,&nbsp;N. Wang,&nbsp;C. Lyu,&nbsp;B. Y. Liang","doi":"10.1134/S1990793125701805","DOIUrl":"10.1134/S1990793125701805","url":null,"abstract":"<p>This study employed a Fe₃O₄ and carbon black system to conduct controllable etching of diamond particles through a high-temperature carbothermal reduction reaction, investigating the influence mechanism of carbon black content on the etching effect. The experimental results indicate that during the high-temperature reaction process, a significant carbothermal reduction reaction occurs between Fe₃O₄ and carbon black. When the carbon black content was within an appropriate range, the reaction system exhibits a favorable synergistic etching effect, resulting in a uniform etching morphology on the diamond surface. However, with the continuous increase in carbon black content, the etching effect shows a noticeable declining trend. This study provides a promising controllable etching method for diamond surface modification.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 4","pages":"438 - 445"},"PeriodicalIF":1.4,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738819","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":"Creating High Electrical Capacity through Synthesis Designing of Ternary Composite with Partial Mole Fraction Combination Containing xLiCrO2, yLiCoO2, and (1 – x – y) LiNi1/2Mn1/2O2 Using Cathodic Electrode in Lithium Ion","authors":"S. Shahriari,&nbsp;M. Monajjemi,&nbsp;F. Mollaamin,&nbsp;M. Rahpayma,&nbsp;A. Ghadami,&nbsp;K. Zarghami","doi":"10.1134/S1990793125701751","DOIUrl":"10.1134/S1990793125701751","url":null,"abstract":"<p>In this work, the high potential properties of LiCrO₂, as an isostructural material with LiCoO₂ was considered for cathode material in lithium ion batteries (LIBs). In addition the lattice parameters and unit-cell position of this compound has also been checked for combination with the structural of LiCoO₂ through refinements of X-ray diffraction patterns and bulk modulus through Birch–Murnaghan equation. The objective of this research is to prepare a composite with lower cost and better cyclability than the other cathode materials in lithium ion battery. A ternary composition with high efficiency and low cost containing LiCrO₂ and LiNi_1/2Mn_1/2O₂, was applied instead of pure LiCoO₂ to reduce usage of the percentage Co amount in cathode materials of LiBs, consequently a benefit would be yielded by reducing the cost and removing the toxic of cobalt, the environment will be safe. In this study, we synthesized ten samples from mixture of <i>x</i>LiCrO₂, <i>y</i>LiCoO₂, and (1 – <i>x</i> – <i>y</i>) LiNi_1/2Mn_1/2O₂ compounds for preparing suitable cathode electrodes with high initial discharge capacity, large cyclability and inexpensive cost instead of traditional cathode materials. As a result by using Raman Analysis, X-ray diffraction, and electrochemical analyzing, we found that the LiNi_1/6Mn_1/6Cr_1/3Co_1/3O₂ composite has high efficiency and best performance in viewpoint of initial capacity, cyclability, charge capacity, and discharge capacity among these ten composites. After Raman analysis, since X-ray photoelectron spectroscopy (XPS) is an advanced method that evaluates the valence, composition percentages and the empirical formula of the elements, we used these methods for some of the samples.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 4","pages":"384 - 395"},"PeriodicalIF":1.4,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738369","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":"Improvement of Coal Reactivity by Magnetic Field Treatment","authors":"C.-H. Hong,&nbsp;S.-C. Ri,&nbsp;U.-S. Ri,&nbsp;K.-C. Kim,&nbsp;H. Kim,&nbsp;C.-S. Choe","doi":"10.1134/S1990793125701726","DOIUrl":"10.1134/S1990793125701726","url":null,"abstract":"<p>Electromagnetic approaches have been applied to improve the combustion and gasification behavior of coal in different branches of industry. The change in reactivity of coal was investigated while it is exposed to an applied magnetic field. Fourier transform infrared (FTIR) analysis revealed that magnetic field applied to the coal induces absorption at the wavenumber of 2858 and 2924 cm^–1 and enhances the intensity of absorption in the band range between 1407 and 1739 cm^–1. The results show that magnetic field alternates the chemical bonds on some spots of coal molecules, which will lead to the improvement of combustion and gasification behavior of coal. In other words, magnetic field has a catalytic effect by lowering activation energy of chemical reactions in which coal is involved. Thermogravimetric analysis (TGA) revealed that the combustion behavior of coal which is pre-treated by magnetic field, varied according to the strength of magnetic field. The results showed that ignition temperature of coal sample decreased from 484 ± 1°C to 432 ± 1°C when the sample is subjected to the field strength of 400 kA/m. In total, the reactivity of coal was increased by up to 7% when it is pre-treated. Our findings show that magnetic field has a great potential for intensification of coal combustion and gasification process.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 4","pages":"363 - 368"},"PeriodicalIF":1.4,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738373","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 Performance and Emission Characteristics of Waste Transformer Oil Biodiesel Blends in Hydrogen Enriched Compression Ignition Engine","authors":"P. Kumaran,&nbsp;A. Narendran,&nbsp;V. Jagadish,&nbsp;C. Jaiganesh","doi":"10.1134/S199079312570174X","DOIUrl":"10.1134/S199079312570174X","url":null,"abstract":"<p>This study investigates the performance and emission characteristics of waste transformer oil biodiesel (WTBD) blends with 6 lpm of hydrogen induction via intake manifold in a single cylinder Kirloskar TV1 diesel engine. There are four blends WTBD10, WTBD20, WTBD30 and WTBD40 were utilized in this experiment. The experimental results indicate that WTBD10 enhances brake thermal efficiency (BTE) by 1.2% over diesel at 100% load while maintaining competitive values in brake specific energy Consumption (BSEC), outperforming diesel by 1.8 MJ/kW h and everywhere else it appears. at 50% load. The emissions analysis reveals significant reductions in hydrocarbons and carbon monoxide CO, with WTBD40 showing lower hydrocarbon emissions by 26 ppm at 100% load and CO emissions reduced by 0.028% compared to diesel. Although nitrogen oxides emissions increased with higher biodiesel content, WTBD10 exhibited the best performance among the blends, though still higher than diesel by 640 ppm at 100% load. Additionally, smoke emissions decreased notably, with WTBD40 recording a reduction of 40% compared to diesel at full load. Overall, WTBD blends with hydrogen induction demonstrate a promising approach to enhance engine performance and reduce harmful emissions, particularly with WTBD10 providing an optimal balance between efficiency and emissions across various operating conditions.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 4","pages":"377 - 383"},"PeriodicalIF":1.4,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738419","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":"Copper(II)-Assisted Orcinol Oxidation with Periodate Ion: Micellar and Kinetic Study","authors":"I. U. Nkole,&nbsp;A. Srivastava,&nbsp;P. Sar,&nbsp;I. B. Onyeachu,&nbsp;S. O. Idris","doi":"10.1134/S1990793125701738","DOIUrl":"10.1134/S1990793125701738","url":null,"abstract":"<p>The orcinol negative effect has continued to attract interest, as United Nations sustainability development goal 3 is concerned. The substance belongs to a class of compound that causes eye and skin discomfort and high possibility of cancer. Hence, its Cu(II)-assisted oxidation with periodate ion <span>({text{IO}}_{4}^{ - })</span> and exploration of micellar impact on the process. The studied kinetic parameters reveal a first-order reaction with respect to the concentration of orcinol and <span>({text{IO}}_{4}^{ - })</span> and a one-to-two stoichiometric mole ratio [orcinol] : [<span>({text{IO}}_{4}^{ - })</span>]. The population of electrolyte concentration leads to neither increase nor decrease in the oxidation rate and acid concentration increase result in rate enhancement, whereas the aggregation of cetyltrimethylammonium bromide monomers hastens the oxidation rate. The critical micelle concentration of cetyltrimethylammonium bromide was validated with conductometric and zeta potential inputs. The binding affinity of the substrate with the micelles is strengthened by Piszkiewicz’s model. The evidence of free radicals and intermediate species are positive and transient, respectively. However, total breakdown of orcinol to pyruvate, acetic acid, and carbonic acid in a green reaction system is sustainable and efficient for greater accessibility of a clean environment. The non-spontaneity of the process is supported by the thermodynamic parameters (<span>(Delta H{kern 1pt} ^* = {;} + 37.38{text{ kJ mo}}{{{text{l}}}^{{ - 1}}},{{;;}}Delta G{kern 1pt} ^* = {;} + 73.12{text{ kJ mo}}{{{text{l}}}^{{ - 1}}},{text{ and}},,Delta S{kern 1pt} ^* = {;} - 119.14{text{ J }}{{{text{K}}}^{{ - 1}}}{text{mo}}{{{text{l}}}^{{ - 1}}})</span>).</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 4","pages":"369 - 376"},"PeriodicalIF":1.4,"publicationDate":"2026-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147738368","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":"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}