Russian Journal of Physical Chemistry B最新文献_第9页

Erratum to: Two-Stage Thermal and Heterogeneous Catalytic Conversion of Hydrolysis Lignin in Supercritical n-Hexane 在超临界正己烷中水解木质素的两阶段热非均相催化转化

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125350015

N. A. Bobrova, A. E. Koklin, T. V. Bogdan, N. V. Mashchenko, A. M. Korotaeva, S. E. Bogorodskii, V. I. Bogdan

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The Effect of Temperature on the Cool-Flame Oxidation of Rich Propane-Oxygen Mixtures 温度对富丙烷-氧混合物冷焰氧化的影响

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700083

M. Dj. Poghosyan, N. M. Poghosyan, S. D. Arsentev, L. N. Strekova, V. S. Arutyunov

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Experimental and Theoretical Study of metal Doped Dielectric Capacitors Composd with M–GO/(h-BN)n/M–GO(M = Be, B): A High Capacitance at Micro-Scale M - go /(h-BN)n/M - go （M = Be， B）复合高电容金属掺杂介质电容器的实验与理论研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700137

M. Monajjemi, F. Mollaamin, S. Shahriari, S. Mohammadi

{"title":"Experimental and Theoretical Study of metal Doped Dielectric Capacitors Composd with M–GO/(h-BN)n/M–GO(M = Be, B): A High Capacitance at Micro-Scale","authors":"M. Monajjemi, F. Mollaamin, S. Shahriari, S. Mohammadi","doi":"10.1134/S1990793125700137","DOIUrl":"10.1134/S1990793125700137","url":null,"abstract":"Although, reducing dimensions of dielectric insulation such as thickness of a film, cause increasing capacitance in a dielectric capacitor, but in quantum dimension this effect become inverse due to the tunneling effect often conspire to decrease the capacitance of extremely small microstructures. In other words, the geometric dimension in a capacitor is in a sharp contrast to what is expected from classical electrostatics. By this work we have predicted that a dielectric micro-capacitor made of graphene oxide (GO) and hexagonal boron nitride (h-BN) films can produce superior capacitors. Especially doped metals in the graphene oxide such as Be–GO and B–GO can increase the capacity, extremely. Our work was accomplished based on two approaches including, 1—by dielectric-capacitor that was done experimentally in micro scale and second via quantum theory in angstrom dimensions, which was simulated, theoretically. We found in both approaches a combination of metal-GO electrodes with h-BN as insulator can enhance the capacitance, amazingly.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"417 - 431"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162860","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}

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Adsorption of H2O Molecules Mechanism on Graphene-Like ZnO Monolayer with Promoted Humidity Sensing Performance 石墨烯类ZnO单分子膜对水分子的吸附机理及湿度传感性能的提升

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700186

H. Wang, J. Liu, W. Tai, J. Chen

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Electrocatalytic Conversion of CO2 to Formate on a Pb–Graphite Composite Electrode 铅-石墨复合电极上CO2电催化转化为甲酸盐的研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700204

Basel Al-Saida

{"title":"Electrocatalytic Conversion of CO2 to Formate on a Pb–Graphite Composite Electrode","authors":"Basel Al-Saida","doi":"10.1134/S1990793125700204","DOIUrl":"10.1134/S1990793125700204","url":null,"abstract":"Among the different approaches for CO2 emanation alleviation and climate change mitigation, recycling CO2 into added-value products through electrochemical reduction is promising. This study highlights the conversion of CO2 to formate using a composite electrode of Pb-graphite in an H-type cell. Different composite electrodes with variable wt % of Pb and graphite were investigated. Electrode characterization using energy dispersive X-ray and Scanning electron microscope provided a porous surface with partially flaky crack morphology and a homogeneous distribution of Pb in the graphite matrix. Absorption of CO2 by 0.1 M KHCO3 at 25°C and 1 atm provided a value of 1.434 g/L (30.66 mol/L). Adsorption of the dissolved CO2 by 50 wt % Pb electrodes demonstrated a saturation capacity of 590 mg/g. Cyclic voltammetry showed a distinct reduction peak of CO2 at –0.62 V (vs. Ag/AgCl). This peak has increased with an increased amount of absorbed CO2 in 0.1 M KHCO3. Linear Sweep Voltammetry provided an irreversible conversion of CO2 to formate with a peak current of 32.5 mA at a scan rate of 0.1 V/s and 1 M KCO3. Electrode kinetic analysis proved a Butler–Volmer reduction constant of (beta = 0.62) at 298 K, leading to a differential change in reaction constant with the potential 77.89 ({{{text{V}}}^{{ - 1}}}{{;}}{{{text{s}}}^{{ - 1}}}). The corresponding current efficiency was varied with a variation of KHCO3 concentration to yield a value of 96% obtained using 1 M KHCO3 and 25°C. Therefore, the composite Pb-graphite electrode demonstrated high surface area, minimum mass transfer, and diffusion resistance of the dissolved CO2 to the electrode surface.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"453 - 465"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163141","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}

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Study on the Interaction of Olmesartan with Human Serum Albumin by Spectroscopic and Molecular Docking Techniques 光谱与分子对接技术研究奥美沙坦与人血清白蛋白的相互作用

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700034

M. Shalbafan, M. Sadeghpour, A. Olyaei

{"title":"Study on the Interaction of Olmesartan with Human Serum Albumin by Spectroscopic and Molecular Docking Techniques","authors":"M. Shalbafan, M. Sadeghpour, A. Olyaei","doi":"10.1134/S1990793125700034","DOIUrl":"10.1134/S1990793125700034","url":null,"abstract":"This study aims to investigate the interaction of olmesartan drug with human serum albumin using fluorescence, circular dichroism spectra and molecular docking techniques under physiological conditions. Fluorescence quenching of human serum albumin by olmesartan indicated that a moderate binding affinity (Ka = 3305 M–1) and spontaneous reaction between olmesartan and HSA obtained in phosphate buffer (0.05 M) and pH 7.4 at 25°C. The dichroism spectra results revealed a decrease in the α-helical content of human serum albumin from 61.1 to 59.2% with the addition of olmesartan, indicating that olmesartan binding induces changes in the secondary structure of human serum albumin. The study of molecular docking also indicated that the optimal binding site for olmesartan on human serum albumin is located in the IIA and IIB subdomains. Thermodynamic analysis and molecular docking results suggested that the binding of olmesartan to human serum albumin is dominated by hydrophobic interactions and hydrogen bonds. Also, olmesartan formed hydrophobic interactions with Trp214, Asp451, Tyr452, and Asn295, and established five hydrogen bonds with Lys195, Arg218, and Pro339. However, theoretical and experimental findings demonstrated excellent agreement.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"287 - 293"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163688","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}

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Comparative Study of Electronic Structure and Photophysical Properties of Some New Lawsone Dyes in Dye-Sensitized Solar Cells by DFT and TD-DFT 用DFT与TD-DFT比较染料敏化太阳能电池中几种新型Lawsone染料的电子结构和光物理性质

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700071

A. Olyaei, F. Zanjanchi, M. Farzogi, M. Sadeghpour

{"title":"Comparative Study of Electronic Structure and Photophysical Properties of Some New Lawsone Dyes in Dye-Sensitized Solar Cells by DFT and TD-DFT","authors":"A. Olyaei, F. Zanjanchi, M. Farzogi, M. Sadeghpour","doi":"10.1134/S1990793125700071","DOIUrl":"10.1134/S1990793125700071","url":null,"abstract":"This work aims to calculate the molecular structure, electrical, and photophysical properties of two types of Lawsone dyes using density functional theory (DFT) and time-dependent density functional theory (TDDFT) at the B3LYP/6-31++G** level of theory. The primary investigation focuses on the E and Z isomers of Lawsoneenaminone compounds, while the secondary investigation examines the ortho, meta, and para isomers of aminomethylnaphthaquinone compounds. The properties of the dyes in acetonitrile and water solvents were calculated using conductor-like polarizable continuum model (CPCM) methods. The analysis of the frontier molecular orbitals (FMOs) and the photovoltaic characteristics indicated that the E isomer of the Lawsoneenaminone dye, featuring a methyl group substitution, and the ortho geometric isomer of the aminomethylnaphthaquinone dye emerge as the most suitable dyes for use in DSSCs and all studied dyes exhibiting notable intramolecular charge transfer (ICT) capabilities. The optoelectronic properties of the Lawsoneenaminone dye suggest it is a more promising candidate for DSSC applications compared to the aminomethylnaphthaquinone dye. These findings hold promise for manufacturers of dye-sensitized solar cells who aim to synthesize Lawsone dyes with optimized optical and electronic properties.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"336 - 347"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145162861","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}

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Thermal Stability of Liquid Crystalline Hydroxamic Acid Derivatives 液晶羟基肟酸衍生物的热稳定性

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700149

C. Sharma, N. Pandya, S. Shukla, Y. Agrawal

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Divulge of Hydrogen Energy Storage by Manganese Doped Nitrogen Nanocomposites of Aluminum, Gallium or Indium Nitrides: A First-Principles Study 氮化铝、氮化镓或氮化铟锰掺杂氮纳米复合材料储氢的第一性原理研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S199079312570006X

F. Mollaamin, M. Monajjemi

{"title":"Divulge of Hydrogen Energy Storage by Manganese Doped Nitrogen Nanocomposites of Aluminum, Gallium or Indium Nitrides: A First-Principles Study","authors":"F. Mollaamin, M. Monajjemi","doi":"10.1134/S199079312570006X","DOIUrl":"10.1134/S199079312570006X","url":null,"abstract":"This work studied the Mn dopant layer gallium nitride (GaN) and addressed the suitability of Mn-doping as a means to potentially produce a semiconductor material system in GN derivatives. A comprehensive investigation on hydrogen grabbing by heteroclusters of Mn-doped GaN, AlGaN, InGaN was carried out using DFT computations at the CAM–B3LYP–D3/6–311+G(d, p) level of theory. The notable fragile signal intensity close to the parallel edge of the nanocluster sample might be owing to manganese binding induced non-spherical distribution of Mn@GaN, Mn@AlGaN or Mn@InGaN heteroclusters. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of CDD, TDOS/PDOS/OPDOS, and ELF for GaN and its alloys. A vaster jointed area engaged by an isosurface map for Mn doping GaN, AlGaN, InGaN towards formation of nanocomposites of Mn@GaN–H, Mn@AlGaN–H, Mn@InGaN–H after hydrogen adsorption due to labeling atoms of N4, Mn5, H18, respectively. Therefore, it can be considered that manganese in the functionalized Mn@GaN, Mn@AlGaN or Mn@InGaN might have more impressive sensitivity for accepting the electrons in the process of hydrogen adsorption. The changes of Gibbs free energy versus for all nanocomposites could detect the maximum efficiency of Mn@AlGaN–H > Mn@GaN–H > Mn@InGaN–H for energy storage through (Delta G_{{text{f}}}^{{text{o}}}). The advantages of manganese over GaN, AlGaN, or InGaN include its higher electron and hole mobility, allowing manganese doping devices to operate at higher frequencies than non-doping devices.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"319 - 335"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163361","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}

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Computational Studies on Maraviroc Derivatives for HIV Treatment: QSAR and Molecular Docking Approaches 马拉维克衍生物治疗HIV的计算研究：QSAR和分子对接方法

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2025-07-08 DOI: 10.1134/S1990793125700198

R. Sayyadi Kordabadi, S. A. S. Hashemi, O. Alizadeh

{"title":"Computational Studies on Maraviroc Derivatives for HIV Treatment: QSAR and Molecular Docking Approaches","authors":"R. Sayyadi Kordabadi, S. A. S. Hashemi, O. Alizadeh","doi":"10.1134/S1990793125700198","DOIUrl":"10.1134/S1990793125700198","url":null,"abstract":"This research utilized four different methods to investigate the structure-activity relationships of 25 derivatives of Maraviroc. The combination of Genetic Algorithms-Artificial Neural Networks (GA–ANN) and Multiple Linear Regression-Imperialist Competitive Algorithm (MLR-ICA) demonstrated superior performance among both linear and nonlinear methods. The study identified specific descriptors, such as atomic van der Waals volumes, polarizability, and atomic masses, as significant in the Genetic Algorithms–Artificial Neural Networks (GA-ANN) method for biological activity assessment. In terms of lipophilicity, descriptors related to Verhaar Algae base-line toxicity and polarizability were highlighted in the Multiple Linear Regression-Imperialist Competitive Algorithm (MLR-ICA) method. Molecular docking analysis revealed that Maraviroc derivative number 22 with 5UIW receptor exhibited the lowest affinity but the highest number of hydrogen bonds. The Monte Carlo technique, utilizing CORAL software, pinpointed essential molecular characteristics linked to both biological activity (–logIC50) and lipophilicity (XLOGP). These features encompassed the existence of cyclic rings with branching, sp2 carbon linked to a ring, exclusive presence of double bonds, Nitrogen attachment to cyclic rings, Nitrogen presence in double bonds, Fluorine atom connection to branching, presence of branching, and Nitrogen atom linkage to a ring. The research found that the combined use of GA-ANN, MLR-ICA, Monte Carlo method, and molecular docking can enhance understanding of the relationship between physico-chemical descriptors and drug mechanisms, aiding in the design of new drugs.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 2","pages":"348 - 361"},"PeriodicalIF":1.4,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145163362","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}

引用次数: 0