Russian Journal of Physical Chemistry B最新文献

{"title":"Preparation and Composition Optimization of PEO:MC Polymer Blend Films Reinforced with Graphene Nanoplatelets for Enhanced Mechanical Properties","authors":"H. A. Alrubaie,&nbsp;B. M. Alshabander","doi":"10.1134/S1990793126700399","DOIUrl":"10.1134/S1990793126700399","url":null,"abstract":"<p>In this work, nanocomposite films based on a polyethylene oxide : methylcellulose (50 : 50) blend were synthesized and reinforced with graphene nanoplatelets at varying concentrations (0–20 wt %). Structural analysis by X-ray diffraction revealed a reduction in crystallinity with increasing graphene loading, while scanning electron microscopy and energy-dispersive X-ray spectroscopy confirmed morphological evolution and carbon enrichment after filler incorporation. The mechanical results demonstrated significant enhancement in hardness, tensile strength, and Young’s modulus at 5 wt % graphene nanoplatelets; at higher loadings the properties deteriorated because of filler aggregation. The findings highlight the critical role of graphene dispersion and provide valuable guidance for optimizing nanofiller content in polymer systems for high-performance applications.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 7","pages":"729 - 737"},"PeriodicalIF":1.4,"publicationDate":"2026-08-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148699728","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":"The FT-IR Spectroscopic and Theoretical Studies of the Hymexazol Molecule: A DFT Approach","authors":"E. M. Ahmed,&nbsp;M. A. Mottaleb,&nbsp;R. M. Mahfouz","doi":"10.1134/S199079312670020X","DOIUrl":"10.1134/S199079312670020X","url":null,"abstract":"<p>Hymexazol is a widely used antifungal agrochemical whose molecular characteristics are important for understanding its stability and reactivity. In this work, density functional theory calculations at the CAM-B3LYP/6-311++G(d,p) level were performed to investigate the structural, vibrational, and electronic properties of hymexazol. Geometry optimization followed by vibrational frequency analysis confirmed the stability of the optimized structure, and the simulated FT-IR spectrum showed good agreement with the experimental spectrum. Potential energy distribution (PED) analysis enabled reliable vibrational mode assignment. Frontier molecular orbital analysis and global reactivity descriptors provided insight into charge-transfer capability and intrinsic electronic stability. Natural bond orbital (NBO) analysis revealed pronounced electron delocalization, while the electrostatic potential (ESP) map identified regions of high electron density and electrophilic susceptibility. Reduced density gradient (RDG) analysis further demonstrated weak intramolecular interactions contributing to structural stabilization. The obtained results provide a detailed molecular-level understanding of hymexazol and support interpretation of its spectroscopic and electronic behavior.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 6","pages":"561 - 571"},"PeriodicalIF":1.4,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519478","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":"Signaling and Antioxidant Reactivity of a Hybrid No Donating Compound in Bacterial Cells","authors":"S. V. Vasilieva,&nbsp;N. A. Sanina","doi":"10.1134/S1990793126700272","DOIUrl":"10.1134/S1990793126700272","url":null,"abstract":"<p>NO molecule and its donors are among the most studied, discussed and published in Biological and Medicine literature. In the present work a rate of NO releasing, signaling, and antioxidant functions of nitric oxide (NO) donor—a water soluble binuclear tetra-nitrosyl iron complex with thio sulfate (TNIC_thio (<b>1</b>) as a parent compound in comparison with its NO hybrid compound (<b>2</b>) with antioxidant thio urea (TU), and a complex of the sum art (<b>1</b> + TU) were investigated first. There were applied a complex of modern physicochemical methods and molecular genetics tests. The “SOS test” with Escherichia coli mutants was used in signaling experiments, while an antioxidant potency of the compounds was evaluated by biofilm processing methodology and <i>Pseudomonas aeruginosa</i> cells. Particular attention was given to dose dependence in NO- generation (nM) and the rate levels of signaling and antioxidant reactivity. It was stated an equal level in NO molecule generation at <b>1</b> and <b>2</b> NO donor in aqueous solutions, but their kinetic curves were different. Free TU suppresses an NO-donating <b>1</b> in aqueous solution. The most interesting findings were great increasing in the rates of DNA repair gene expression in the cells treated with <b>2</b>, in comparison with parent <b>1</b> and combined cell treatment with <b>1</b> + TU. In the NO-treated cells the EPR signals at <i>g</i>_aver = 2.03 of DNIC family were appeared; the rate of the signals was correlated with the rate of DNA-repair gene expression. A possible mechanism of the phenomena is discussed. Authors supposed that corresponding hybrid NO-donating compounds would be promising for further design and development of new clinically important drugs.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 6","pages":"626 - 631"},"PeriodicalIF":1.4,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519479","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":"The Effects of Environmental Conditions on Biological Systems. I. General Patterns of Meteosensitivity","authors":"S. G. Gevorkian,&nbsp;D. S. Gevorgyan,&nbsp;Y. A. Dyakov,&nbsp;I. I. Morozov,&nbsp;P. K. Wang","doi":"10.1134/S1990793126700284","DOIUrl":"10.1134/S1990793126700284","url":null,"abstract":"<p>In order to explain mechanisms of the influence of various environmental parameters on living organisms, we attempted to summarize the results of experimental work concerned with the study of physical and chemical processes at the molecular and cellular levels. This article is the first part of the review contains works devoted to the study of proteins at the molecular level. This review also includes works, which study the properties of water under the influence of various physical and chemical conditions. As it is known, the environmental temperature determines the types of organisms that can live in rivers and lakes. Fish, insects, zooplankton, phytoplankton, and other aquatic species have a preferred temperature range. When the temperature becomes too high or too low compared to this range, the number of individuals that can survive decreases until it eventually disappears completely. Temperature has also a serious impact on the chemical composition of water. The rate of chemical reactions generally increases at higher temperatures. In particular, water, especially the groundwater, can dissolve more minerals at a higher temperature, and therefore will have a higher electrical conductivity. When considering a gas, for example oxygen dissolved in water, the opposite effect is observed.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 6","pages":"632 - 641"},"PeriodicalIF":1.4,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519483","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":"Sol–Gel Synthesized Europium-Doped TiO2 Aerogels: Structural, Optical, and Luminescence Properties","authors":"A. Khoualdia,&nbsp;D. Djouadi,&nbsp;T. Touam,&nbsp;A. Chelouche","doi":"10.1134/S1990793126700223","DOIUrl":"10.1134/S1990793126700223","url":null,"abstract":"<p>Undoped and Eu³⁺-doped TiO₂ aerogels (0.5 and 1 at %) were synthesized by a sol–gel method followed by supercritical drying in isopropanol. X-ray diffraction analysis shows direct crystallization of the anatase phase without additional heat treatment. Europium incorporation causes minor lattice parameter variation and a slight increase in crystallite size (6.12–6.86 nm), indicating substitutional incorporation into the TiO₂ framework. Infrared spectra reveal modifications of Ti–O vibrational modes associated with changes in the local bonding environment. Optical absorption measurements indicate a small widening of the band gap with increasing Eu content. Photoluminescence spectra exhibit an intense emission at 612 nm corresponding to the ⁵D₀ → ⁷F₂ transition of Eu³⁺ ions, suggesting defect-assisted energy transfer from the TiO₂ host matrix. The results demonstrate the influence of rare-earth doping on the structural and electronic properties of TiO₂ aerogels.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 6","pages":"582 - 590"},"PeriodicalIF":1.4,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519480","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 Carbon Black on the Morphology, Mechanical Properties and Electrical Conductivity of Porous Composites based on Natural Polymers","authors":"N. A. Sharikova,&nbsp;A. Yu. Vdovichenko,&nbsp;D. Yu. Stolyarova,&nbsp;K. Yu. Bazyleva,&nbsp;R. V. Sharikov,&nbsp;K. G. Antipova,&nbsp;T. E. Grigoriev","doi":"10.1134/S1990793126700296","DOIUrl":"10.1134/S1990793126700296","url":null,"abstract":"<p>This study investigates the effect of carbon black (CB) in structural, conductive and mechanical properties of highly porous composite materials based on chitosan and cellulose diacetate (CDA) obtained by lyophilization. It has been established that the structure of materials strongly depends on the polymer-solvent system. So, composites chitosan /CB have a lamellar structure, while CDA/CB have a lattice structure. Using BET and SEM methods, it was shown that the addition of a large number of CB particles leads to the formation of dendriform type branches and displacement of filler agglomerates outside the walls, which leads to an increase in the specific surface area (SSA) and a decrease in porosity. A difference in the apparent elastic modulus of composites has been established; the maximum values are reached at a concentration of 9 wt % (chitosan/CB) and 38 wt % (CDA/CB). When studying the conductive properties, it was found that composites exhibit the classical “conductor-insulator” behavior, and analysis using the two-exponential phenomenological percolation equation (TEPPE) showed that the systems CDA/CB have a percolation threshold below (13 vol %) and higher conductivity than chitosan/CB (32 vol %). This fact is due to polymer-filler interactions that affect the process of freezing and dispersion of CB, and hence the structure and functional properties of materials. Thus, the use of different polymer matrices with the addition of the same filler leads to the production of composite materials that differ in their characteristics.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 6","pages":"642 - 653"},"PeriodicalIF":1.4,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519484","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":"Tuning Structure, Stability and Electronic Properties of Two-Dimensional Tin Carbide in Multi-Ion “Lithium/Sodium/Beryllium/Magnesium” Batteries: Density of States Analysis through Density Functional Theory Simulation","authors":"F. Mollaamin,&nbsp;M. Monajjemi","doi":"10.1134/S1990793126700247","DOIUrl":"10.1134/S1990793126700247","url":null,"abstract":"<p>Tin (Sn)-based materials are figured out as engaged next-generation Li (Na, Be, Mg) batteries anodes because of their high theoretical capacity, low cost and suitable acting potentials. Tin carbide (Sn₁₀C₂₀) high theoretical capacity renders it as a promising anode material with for lithium (Li), sodium (Na), beryllium (Be) and magnesium (Mg)-ion batteries due to forming Li₂(Sn₁₀C₂₀), Na₂(Sn₁₀C₂₀), Be₂(Sn₁₀C₂₀) and Mg₂(Sn₁₀C₂₀) nanoclusters. A vast study on energy-saving by Li₂(Sn₁₀C₂₀), Na₂(Sn₁₀C₂₀), Be₂(Sn₁₀C₂₀) and Mg₂(Sn₁₀C₂₀) complexes was probed using computational approaches due to density state analysis of charge density differences (CDD), total density of states (TDOS), electron localization function (ELF) for hybrid clusters. Functionalizing of Li, Na, Be, Mg atoms can augment the negative atomic charge of C2, C3, C7–C12, C14, C15, C17, C18, C22–C27, C29, C30 as electron acceptors in Li₂(Sn₁₀C₂₀), Na₂(Sn₁₀C₂₀), Be₂(Sn₁₀C₂₀) and Mg₂(Sn₁₀C₂₀) nanoclusters. Besides, Sn₁₀C₂₀ anode material may advance cycling consistency by excluding electrode decline and augments the capacity owing to higher surface capacitive impacts. Therefore, Sn₁₀C₂₀ anode could be applied in multivalent-ion batteries using Be²⁺ as the carrier ion because its properties can compete with or surpass monovalent ions. In this research article, recent progress and understanding of tin compounds used in Li (Na, Be, Mg)-ion batteries have been related approaches to optimize physicochemical performance are also pointed out. Superiorities of the above-mentioned materials that can affect the physicochemical performance are discussed, aiming to provide a comprehensive understanding of tin compounds in Li (Na, Be, Mg)-ion batteries.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 6","pages":"597 - 607"},"PeriodicalIF":1.4,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519485","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 High-Temperature Oxidation of Combustible Mixtures and Heterogeneous Catalysis Based on the Ignition Criterion","authors":"A. A. Philippov,&nbsp;A. A. Berlin","doi":"10.1134/S1990793126700314","DOIUrl":"10.1134/S1990793126700314","url":null,"abstract":"<p>The paper proposes the creation of an experimental setup and the use of a new ignition criterion for processing experimental data in order to obtain the kinetic parameters of the chemical reaction of a combustible gas mixture near a heated cylinder and to study the phenomena of catalysis on its surface. In the experiments, it is necessary to measure the minimum temperature of the cylinder when the ignition of the mixture under study occurs, moving through the pipe at different temperatures and speeds. If a decrease in the ignition temperature is observed when the cylinder material is replaced, then the cylinder material is catalytically involved in the reaction, which will allow us to find new catalytic materials on a scientific basis and improve the conditions for using old catalysts.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 6","pages":"662 - 665"},"PeriodicalIF":1.4,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519487","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":"Deuterated cis- and trans-Di[benzo]porphyrazines: Theoretical Consideration of (D,D)-Isomerism using the DFT Model Chemistries","authors":"O. V. Mikhailov,&nbsp;D. V. Chachkov","doi":"10.1134/S1990793126700235","DOIUrl":"10.1134/S1990793126700235","url":null,"abstract":"<p>Using two versions of the density functional theory (DFT), namely B3PW91/TZVP and DFT M06/def2TZVP, a quantum-chemical calculation of the molecular structures of potential isomeric [benzo]annulated derivatives of porphyrazine—<i>cis</i>- and <i>trans</i>-di[benzo]porphyrazines containing deuterated groups (ND) in positions 21 and 23 was performed. It was found that the first of these compounds can exist in the form of four, while the second—in the form of two isomers, differing from each other in the mutual orientation of the deuterium atoms bonded to the nitrogen atoms. The main parameters of the molecular structures of these (D,D)-isomeric compounds, as well as the values of their total energies, standard enthalpy, entropy and Gibbs energy of formation are presented. It has been established that the most stable among deuterated di[benzo]porphyrazines is the (D,D)-isomer with trans-orientation of deuterium atoms bound to nitrogen atoms, whereas (D,D)-isomers with cis-orientation of deuterium atoms have significantly higher total energies. It has also been noted that for each of di[benzo]porphyrazines, (D,D)-isomer is more stable than corresponding (H,H)-isomer.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 6","pages":"591 - 596"},"PeriodicalIF":1.4,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519476","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":"Analysis of Electronic Structure and Spectral Properties with Mastering the Density of States for Germanium Carbide Nanoparticles through Al, B, Ga Encapsulation instead of Li in Ion Batteries: A Density Functional Theory Study","authors":"F. Mollaamin","doi":"10.1134/S1990793126700259","DOIUrl":"10.1134/S1990793126700259","url":null,"abstract":"<p>Multivalent-ion batteries are being looked at as possible replacements for lithium-ion batteries (LIBs) because they can store more energy and are safer. In this study, we looked into using germanium carbide (GeC) anode in multivalent-ion batteries. Boron group atoms-based materials, with impressive capacity utilization and self-healing ability, provide better alternatives for alkali metal ion batteries that exhibit all-round performance with the balance of energy/power density. Germanium carbide has been designed and charachterized as an anode electrode for lithium, boron, aluminum and gallium-ion batteries due to forming GeCLi₂, GeCB₂, GeCAl₂ and GeCGa₂ nanoclusters. A research on energy-saving by GeCLi₂, GeCB₂, GeCAl₂ and GeCGa₂ complexes was probed using computational approaches due to density state analysis of charge density differences, total density of states, electron localization function for hybrid clusters of GeCLi₂, GeCB₂, GeCAl₂ and GeCGa₂. Insering Li, B, Al or Ga on the Ge–C layer could improve the structural stability of the electrode material at high multiplicity, thereby improving the capacity retention rate. Higher Ge/C content can increase battery capacity through GeCLi₂, GeCB₂, GeCAl₂ and GeCGa₂ nanoclusters for energy storage process and improve the rate performances by enhancing electrical conductivity. Our findings show a new type of material that can handle the rapidly growing need for higher battery power, and they also present a useful approach for creating alloying electrodes, which are considered some of the best options for future battery technology.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 6","pages":"608 - 617"},"PeriodicalIF":1.4,"publicationDate":"2026-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148519481","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}