Russian Journal of Physical Chemistry B最新文献

{"title":"Partial Oxidation of Biogas–Simulating CH4–CO2 Mixtures under Adiabatic Compression Conditions","authors":"I. V. Bilera","doi":"10.1134/S1990793125700368","DOIUrl":"10.1134/S1990793125700368","url":null,"abstract":"<p>The partial oxidation of three mixtures CH₄/CO₂/N₂/O₂/Ar = 4.05/2.70/0/3.24/90.0, 4.05/1.35/1.35/3.24/90.0, and 4.05/0/2.70/3.24/90.0 vol/vol was investigated in an adiabatic compression reactor. In these mixtures, the biogas component ratios of CH₄/CO₂/N₂ = 60/40/0, 60/20/20 and 60/0/40 vol/vol, respectively. The detailed composition of the reaction products is determined in a wide range of conversion values, and the yield dependences of the reaction products are obtained. It is found that there is a sharp increase in the temperature and conversion of O₂ and CH₄ during ignition in a narrow range of compression ratios. Three regimes were found for CO₂: an increase in its content in the product mixture compared to the initial mixture under conditions of partial oxidation without ignition, an increase in the content during ignition, and a decrease in the content with further temperature increase. Increasing the content of CO₂ in the initial mixture prevents ignition and expands the region of partial oxidation without ignition, leads to a decrease in the conversion of initial components and the maximum hydrocarbon content in the product mixture. The partial oxidation of model biogas mixtures with a CO₂ content of 20 and 40% at high temperatures resulted in a synthesis gas with an H₂/CO ratio of ≈1.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"589 - 597"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145482","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":"Anchoring of H/OH on the ZnO Nanocluster as a Semiconductor: Electronic Properties Evaluation through Surface Adsorption by First Principles Studies","authors":"F. Mollaamin,&nbsp;M. Monajjemi","doi":"10.1134/S1990793125700423","DOIUrl":"10.1134/S1990793125700423","url":null,"abstract":"<p>Zinc oxide (ZnO) monolayers as a typical two-dimensional material has also been wide considered. Herein, based on first-principles calculations, the effect of individual water adsorption and hydroxyl group functionalization on the atomic and electronic structures of ZnO monolayer has been investigated. A comprehensive investigation on H₂O grabbing by ZnO nanocluster was carried out using DFT computations at the CAM–B3LYP–D3/6–311+G(<i>d</i>, <i>p</i>) level of theory. The notable fragile signal intensity close to the parallel edge of the nanocluster sample might be owing to H/OH binding induced non-spherical distribution of ZnO nanocluster. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS/PDOS/OPDOS, and ELF for ZnO and ZnO(H₂O). A vaster jointed area engaged by an isosurface map for H/OH adsorption on ZnO surface towards formation of ZnO (H₂O) complex due to labeling atoms of O1, Zn15, O27, H29, H30. Therefore, it can be considered that zinc in the functionalized ZnO might have more impressive sensitivity for accepting the electrons in the process of H/OH adsorption. It is considerable that when all surface atoms of ZnO are coated by OH and H groups, the semiconducting behavior is recovered. This work has opened a new avenue for preparing potential high-performance ZnO-based optoelectronic instruments.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"712 - 721"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145169590","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":"Comprehensive Review of Solubility Parameters: Theoretical Foundations, Determination Methods, Pharmaceutical Applications, and Limitations","authors":"J. Thimmasetty,&nbsp;S. K. K. Shwetha,&nbsp;S. Sharda,&nbsp;N. N. Shashank,&nbsp;H. Srinivas,&nbsp;S. Bhishambar,&nbsp;D. Paramita","doi":"10.1134/S199079312570037X","DOIUrl":"10.1134/S199079312570037X","url":null,"abstract":"<p>Solubility parameters have long been utilized in the pharmaceutical industry though their application extends to other industries as well. Therefore, it has become a pivotal area in the research. This communication is a review of the applications of solubility parameters in pharmaceutical applications. In addition, A thorough description of the experimental and computational approaches—from conventional to modern—used to ascertain solubility parameters is also provided. Solubility parameters are primarily used to help choose suitable organic solvents or solvent blends, coformers for cocrystals, excipients, polymers, formulations containing lipids, solid dispersions, and drug delivery systems involving nanoparticles or microparticles. Interestingly, partial solubility parameters are thought to be very helpful for developing a drug delivery system for weakly soluble compounds, especially in the early phases of development when resources and compound obtainability are limited. Although the experimental find outs of solubility parameters can be time-consuming, it offers significant value, as the resulting data contribute to the ongoing enhancement of computational predictions. These advancements ensure that solubility parameters will continue to be an essential tool for scientists in identifying effective drug formulations in the future.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"632 - 645"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145169591","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":"First-Principle and Aimd Calculations on Water Dissociation at W8O16/WO3–Oxygen Vacancy Interface","authors":"J. Zhang,&nbsp;S. Pan","doi":"10.1134/S199079312570023X","DOIUrl":"10.1134/S199079312570023X","url":null,"abstract":"<p>In this paper, water dissociation at W₈O₁₆/WO₃–Oxygen Vacancy (Ovs) interface under the water-gas-shift atmosphere was studied using first-principle and ab initio Molecular Dynamics (AIMD) calculations. It was found that, for the adsorption and dissociation of H₂O molecules, oxygen vacancy on the WO₃ surface usually play an important role, that is the defects surface not only act as the anchoring site of W atoms catalytic activity, but also affect the structure and charge distribution of the foundation oxide cluster. In this process, the exposed W atoms which close to O vacancy sites in oxide create a favorable nanoscopic environment for the adsorption and dissociation of H₂O molecules jointly with neighboring O atoms and resulted a low dissociation barrier. The low dissociation barrier can be attributed to the presence of oxygen-philic W atoms to stabilize the generated OH groups, and the presence of oxygen atoms on the surface of tungsten oxide clusters to accept the remaining H atoms. In addition, the presence of CO molecules promotes the dissociation of H₂O molecules in the water-gas-shift (WGS) atmosphere.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"533 - 546"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145065","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 and Characterization of Vanillin Derived Schiff Base Metal Complex of Zinc and Its Anti-Oxidant and Antifungal Activity","authors":"V. Nayana Senan,&nbsp;K. S. Beena Kumari,&nbsp;O. Lekshmy","doi":"10.1134/S1990793125700241","DOIUrl":"10.1134/S1990793125700241","url":null,"abstract":"<p>The ability of Schiff bases derived from aromatic aldehydes ortho-substituted with a hydroxyl group to function as bidentate ligands for transitional metal ions initially piqued the curiosity of researchers. The dietary ingredient vanillin, which is present in plants naturally, is utilised to make Schiff base chelates. Para aminobenzoic derived analogues showed noticeable antifungal, antibacterial and antioxidant activities. In this work, the Schiff base ligand and a metal complex derived from vanillin and <i>para</i>-aminobenzoic acid were synthesized by microwave method and by reflux method. The complex and ligand were characterized by IR, mass spectroscopy, PXRD and elemental analysis. The anti-oxidant activity of the Zinc vanillin <i>para</i>-aminobenzoic acid metal complex was calculated using DPPH assay and obtained an IC 50 value of 33.11 µg/mL. The Antifungal activity of the ligand and its complex were tested and showed moderate activity against Candida Albicans.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"547 - 553"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145479","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":"Rapid Thermal Treatment for Synthesizing ZnO/Zn3N2 Composites with Excellent Photocatalytic Properties","authors":"BaoYan Liang,&nbsp;ShiKai Zhao,&nbsp;XinYan Zheng,&nbsp;Cui Lyu Lyu,&nbsp;JiZhou Zhang,&nbsp;YanLi Zhang,&nbsp;QiQuan Li,&nbsp;MingLi Jiao","doi":"10.1134/S1990793125700265","DOIUrl":"10.1134/S1990793125700265","url":null,"abstract":"<p>ZnO/Zn₃N₂ composites were prepared through rapid heat treatment using Zn(OH)₂ and C₃N₄ raw materials. This study investigated the effects of varying raw material ratios on the phase composition, microscopic morphology, and photocatalytic properties of the resulting products. The results demonstrated that Zn(OH)₂ decomposed rapidly into ultrafine ZnO grains at 800°C. Subsequently, the newly generated ZnO reacted with C₃N₄ to form ZnO/Zn₃N₂ composites. Notably, an increase in C₃N₄ content enhanced the composites’ light absorption capacity in the visible spectrum. Moderate additions (10 and 15%) of C₃N₄ significantly improved the photocatalytic degradation of methylene blue (MB). Specifically, the product containing 15% C₃N₄ exhibited optimal photocatalytic performance, achieving a degradation rate of 99.1% for MB within 20 min. Finally, one possible photocatalytic reaction mechanism for ZnO/Zn₃N₂ composites was proposed.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"582 - 588"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145145480","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":"Chemical Physics Properties of Lipid Bilayers from Cell Membrane which Causes to Behave as Variable Capacitors: The Resonance of Electromagnetic Radiation with Helical Protein in a Bio-System","authors":"S. Shahriari,&nbsp;F. Mollaamin,&nbsp;Z. Rahpeimaei,&nbsp;Y. Shahverdy,&nbsp;M. Monajjemi","doi":"10.1134/S1990793125700290","DOIUrl":"10.1134/S1990793125700290","url":null,"abstract":"<p>Biological membranes are complex assemblies of many different molecules of which analysis demands a variety of experimental and computational approaches. In this article, we explain challenges and advantages of atomistic Monte Carlo (MC) simulation of lipid membranes. We provide an introduction into the various move sets that are implemented in current MC methods for efficient conformational sampling of lipids and other molecules. This study illustrates a capacitor model of biological cell membrane including 1,2-dimyristoyl-<i>sn</i>-glycero-3-phosphocholine (DMPC), 1,2-dilauroyl-<i>sn</i>-glycero-3-phosphocholine (DLPC), 1,2-dioleoyl-<i>sn</i>-glycero-3-phosphocholine (POPC), 1,2-dipalmitoyl-<i>sn</i>-glycero-3-phosphocholine (DPPC), glycerol-phospholibids,1-dodecanoyl-2-tridecanoyl-<i>sn</i>-glycero-3-phosphocholine (PC), 1-hexadecanoyl-2-(9Z-octadecenoyl)-<i>sn</i>-glycero-3-phosphoethanolamine (PE), and 1-stearoyl-2-oleoylsn-glycero-3-phosphocholine (SOPC) structures. The electron density profile models, electron localization function (ELF) and local information entropy have been applied to study the interaction of proteins with lipid bilayers in the cell membrane. The quantum and coulomb blockade effects of different thicknesses in the membrane have also been specifically investigated. It has been exhibited the quantum effects can appear in a small region of the free space within the membrane thickness due to the number and type of phospholipid layers. In addition, from the viewpoint of quantum effects by Heisenberg rule, it is shown the quantum tunneling is allowed in some micro positions while it is forbidden in other forms of membrane capacitor systems. Due to the dynamical behavior of the cell membrane, its capacitance is not fixed which results in a variable capacitor. In presence of the external fields through protein trance membrane or ions, charges exert forces that can influence the state of the cell membrane. This causes to appear the charge capacitive susceptibility that can resonate with self-induction of helical coils; the resonance of which is the main reason for various biological pulses.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"613 - 631"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145169647","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":"Non-Dispersive IR Gas Analyzer for Monitoring H2O and CO2 Fluxes by Eddy Covariance Method","authors":"I. L. Fufurin,&nbsp;Il. S. Golyak,&nbsp;Ig. S. Golyak,&nbsp;D. R. Anfimov,&nbsp;I. B. Vintaykin,&nbsp;P. P. Demkin,&nbsp;Y. D. Karaulova,&nbsp;M. S. Drozdov,&nbsp;A. M. Yaroslavtsev,&nbsp;I. A. Karpov,&nbsp;A. P. Kosterova,&nbsp;S. I. Svetlichnyi,&nbsp;A. N. Morozov","doi":"10.1134/S199079312570040X","DOIUrl":"10.1134/S199079312570040X","url":null,"abstract":"<p>Greenhouse gas measurement is a fundamental and crucial part of environmental monitoring. The most accurate and complex method for estimating greenhouse gas fluxes at the ecosystem level is the eddy covariance method. The basic equipment for this method includes a 3D ultrasonic anemometer and a fast gas analyzer. Laser and NDIR gas analyzers have the necessary accuracy and measurement frequency. These methods allow for the accurate measurement of the concentration of components in gas mixtures, including greenhouse gases, in the open atmosphere. The non-dispersive infrared spectroscopy technique enables the development of simple and reliable optical measurement systems. One such technique is the eddy covariance method, which utilizes non-dispersive spectroscopy to measure greenhouse gas levels. This method is highly accurate and can be used to monitor gas fluxes and emissions from various sources. This paper describes the design of a portable spectrometer based on non-dispersive infrared spectroscopy and presents the results of laboratory experiments measuring carbon dioxide levels.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"674 - 680"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145169593","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":"Ozone Modified ZnO for Improved its Photocatalytic Property","authors":"X. Y. Zheng,&nbsp;W. X. Zhang,&nbsp;S. K. Zhao,&nbsp;B. Y. Liang","doi":"10.1134/S1990793125700459","DOIUrl":"10.1134/S1990793125700459","url":null,"abstract":"<p>This research employed ozone modification technology to enhance the photocatalytic performance of ZnO. The findings indicated that ozone modification does not alter the crystal structure of ZnO. However, analyses using FTIR, XPS, and TEM revealed significant changes in the surface structure of the modified ZnO. Notably, the ability of the material to absorb visible light was improved, resulting in enhanced catalytic efficiency. Compared to unmodified ZnO, the ozone-modified ZnO demonstrated superior photocatalytic activity. Under simulated sunlight irradiation, the degradation efficiency of the ozone-assisted ultrasound-treated sample for methylene blue reached an impressive 99.6% within just 20 min, highlighting its promising application prospects.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"764 - 769"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145169645","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":"Alkali Metals Doped on Tin-Silicon and Germanium-Silicon Oxides for Energy Storage in Hybrid Biofuel Cells: A First-Principles Study","authors":"F. Mollaamin","doi":"10.1134/S1990793125700393","DOIUrl":"10.1134/S1990793125700393","url":null,"abstract":"<p>Today, it is crucial to distinguish the potential of hydrogen technologies and bring up all perspectives of their performance, from technological progresses to economic and social effects. So long as Li-ion batteries have their difficulties, the demand to improve beyond lithium batteries goes beyond the issues of sustainability and safety. Therefore, in this article, it has been evaluated the promising alternative alkali metals of sodium-ion and potassium ion, batteries. A comprehensive investigation on hydrogen grabbing by LiNa[GeO–SiO], LiK[GeO–SiO], LiNa[SnO–SiO], and LiK[SnO–SiO] was carried out including using DFT computations at the “CAM–B3LYP–D3/6-311+G(<i>d</i>, <i>p</i>)” level of theory. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of CDD, TDOS, and ELF for nanoclusters of LiNa[GeO–SiO]–2H₂, LiK[GeO–SiO]–2H₂, LiNa[SnO–SiO]–2H₂, and LiK[SnO–SiO]–2H₂. The fluctuation in charge density values demonstrates that the electronic densities were mainly located in the boundary of adsorbate/adsorbent atoms during the adsorption status. As the advantages of lithium, sodium or potassium over Ge,Sn/Si possess its higher electron and hole motion, allowing lithium, sodium or potassium instruments to operate at higher frequencies than Ge,Sn/Si instruments. Among these, sodium-ion batteries seem to show the most promise in terms of initial capacity.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 3","pages":"722 - 736"},"PeriodicalIF":1.4,"publicationDate":"2025-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145170549","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}