Russian Journal of Physical Chemistry B最新文献_第10页

Structural, Electronic, Optical, Elastic Properties of Chiral Semiconductor Ag3AuTe2 from First-Principles Calculations 从第一性原理计算手性半导体Ag3AuTe2的结构、电子、光学、弹性性质

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-01-29 DOI: 10.1134/S1990793125701064

R. Zhong

引用次数: 0

Unlocking Physical Properties of Charge Density and Electron Localization Function of Metal/Metalloid Substitution in Hybrid Semiconductors of Silicon–Germanium Oxide: A DFT Simulation 硅-氧化锗杂化半导体中金属/类金属取代的电荷密度和电子定位函数的物理性质：DFT模拟

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-01-29 DOI: 10.1134/S1990793125701313

F. Mollaamin, M. Monajjemi

{"title":"Unlocking Physical Properties of Charge Density and Electron Localization Function of Metal/Metalloid Substitution in Hybrid Semiconductors of Silicon–Germanium Oxide: A DFT Simulation","authors":"F. Mollaamin, M. Monajjemi","doi":"10.1134/S1990793125701313","DOIUrl":"10.1134/S1990793125701313","url":null,"abstract":"A hybrid alloy of [Li-ion/boron(B), aluminum(Al), gallium (Ga)] battery is figured out by a simulated anode of germanium-silicon oxide (GeOSiO) and tin-silicon oxide (SnOSiO) nanoclusters. (GeOSiO) and (SnOSiO) nanoclusters have been designed and charchterized as the electrodes for hybrid Li-ion batteries (LIBs) due to forming [LiB(GeOSiO)], [LiAl(GeOSiO)], [LiGa(GeOSiO)], [LiB(SnOSiO)], [LiAl(SnOSiO)], and [LiGa(SnOSiO)] nanoclusters. In this work, the metallliod/metal of third group elements have been studied in hybrid LiB-, LiAl-, LiGa-ion batteries through using computational approaches due to density state analysis of charge density differences (CDD), total density of state (TDOS), electron localization function (ELF). Higher Ge/Sn to Si content can increase battery capacity for energy storage compared to net Li-ion batteries and might improve the rate performances by enhancing electrical conductivity. Besides, (GeOSiO) and (SnOSiO) anode materials may advance cycling consistency by excluding electrode decline and augments the capacity owing to higher surface capacitive impacts.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 6","pages":"1390 - 1400"},"PeriodicalIF":1.4,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146071328","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

Strategies for Regulating the Photocatalytic Activity of Sn-Based Materials via Heat Treatment 通过热处理调节sn基材料光催化活性的策略

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-01-29 DOI: 10.1134/S1990793125701155

H. Y. Liu, C. Lyu, B. Y. Liang, M. L. Jiao

{"title":"Strategies for Regulating the Photocatalytic Activity of Sn-Based Materials via Heat Treatment","authors":"H. Y. Liu, C. Lyu, B. Y. Liang, M. L. Jiao","doi":"10.1134/S1990793125701155","DOIUrl":"10.1134/S1990793125701155","url":null,"abstract":"Using SnSO4 and NaOH powder as reactants, we efficiently synthesized Sn3(OH)2OSO4 photocatalysts via a precipitation reaction. Subsequently, by adjusting the heat treatment temperature, a series of samples were prepared to optimize their photocatalytic performance. The results indicate that the as-synthesized Sn3(OH)2OSO4 material typically exhibits an ellipsoidal flower-like structure with particle sizes ranging from 5 to 15 µm. During the heat treatment of the Sn3(OH)2OSO4 samples, it was observed that as the temperature increased, the Sn3(OH)2OSO4 gradually decomposed, forming a composite of Sn2OSO4 and SnO. ultraviolet-visible diffuse reflectance spectroscopy (UV-Vis DRS) revealed that compared to the untreated Sn3(OH)2OSO4 sample, the synthesized samples demonstrated superior light absorption in both the partial ultraviolet range (310–400 nm) and the visible light region. Moreover, as the heat treatment temperature increased, the light absorption capacity of the samples gradually improved, while their bandgap values correspondingly decreased. Photocatalytic degradation experiments further confirmed that appropriately increasing the heat treatment temperature enhanced the samples’ degradation efficiency. Under ultraviolet light, visible light, and simulated sunlight irradiation, the best-performing sample (heat-treated at 350°C) was able to completely or nearly completely degrade methyl orange within 45, 60, and 30 min, respectively.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 6","pages":"1458 - 1465"},"PeriodicalIF":1.4,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146071363","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

Elaboration and Identification of the Physical Properties of Magnetorheological Elastomer 磁流变弹性体物理性能的阐述与鉴定

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-01-29 DOI: 10.1134/S1990793125701362

T. Djedid, A. T. Settet, S. Aguib, M. Benghanem, A. Nour, N. Chikh, W. Bendjeddou, A. Khebli, M. Tourab

{"title":"Elaboration and Identification of the Physical Properties of Magnetorheological Elastomer","authors":"T. Djedid, A. T. Settet, S. Aguib, M. Benghanem, A. Nour, N. Chikh, W. Bendjeddou, A. Khebli, M. Tourab","doi":"10.1134/S1990793125701362","DOIUrl":"10.1134/S1990793125701362","url":null,"abstract":"Magnetorheological elastomers are smart materials that have recently attracted considerable interest. Their physical properties vary significantly in presence of a magnetic field. This study examines these properties and proposes a new model for the design of systems using magnetorheological elastomers. First, a fabrication process for these materials is presented, and then their dynamic properties are studied under different magnetic field intensities and different filling rates by ferromagnetic particles. To control and ensure uniaxial orientation of the ferromagnetic particles, the magnetorheological elastomer samples at different filling rates were cured under a magnetic field via coils. A variation in shear moduli was observed with increasing volume fraction of ferromagnetic particles and applied magnetic field. Using these experimental results, the appropriate volume fraction of ferromagnetic particles, applied magnetic field, and design procedure can be proposed as guidelines for optimizing the development of future magnetorheological elastomers.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 6","pages":"1503 - 1513"},"PeriodicalIF":1.4,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146071365","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

Software Package for Conceptual Design of Processes for Obtaining Chitosan Aerogel Particles 壳聚糖气凝胶颗粒制备工艺概念设计软件包

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-01-29 DOI: 10.1134/S1990793125701222

M. S. Mochalova, K. M. Demkin, N. V. Menshutina

引用次数: 0

Shock Waves during Detonation of Hydrogen–Air Mixture Confined by a Movable Thin-Walled Shell 可动薄壁壳约束下氢气-空气混合气爆轰过程中的激波

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-01-29 DOI: 10.1134/S1990793125701301

S. P. Medvedev, E. K. Anderzhanov, A. A. Cherepanov, A. M. Tereza, S. V. Khomik

{"title":"Shock Waves during Detonation of Hydrogen–Air Mixture Confined by a Movable Thin-Walled Shell","authors":"S. P. Medvedev, E. K. Anderzhanov, A. A. Cherepanov, A. M. Tereza, S. V. Khomik","doi":"10.1134/S1990793125701301","DOIUrl":"10.1134/S1990793125701301","url":null,"abstract":"The article presents the analysis of numerical simulation results for the parameters of air shock waves formed during detonation of a hydrogen–air mixture volume limited by a movable shell. The calculations were performed using the GasDynamicsTool package in a two-dimensional formulation. The propagation of detonation and shock waves in a channel of constant cross-section was considered. The volume with the reacting mixture is separated from the environment (air) by a movable thin-walled membrane (shell). When exposed to a detonation wave, the membrane starts moving and an air shock wave is formed in front of it. The flow features caused by the reflection of the detonation wave on the membrane were revealed. It was found that with a relatively small membrane mass, the effect of the explosion can be enhanced. Data were obtained on the dynamics of membrane acceleration depending on its mass. The results of numerical calculations substantiate the possibility of experimental modeling of explosions of fuel-air clouds with a free boundary with an appropriate choice of material and thickness of the shell limiting the combustible mixture.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 6","pages":"1353 - 1359"},"PeriodicalIF":1.4,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146071261","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

Experimental Investigation of Auto Ignition of Ethylene and Propulsion Grade Kerosene 乙烯和推进级煤油自动点火的实验研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-01-29 DOI: 10.1134/S1990793125701076

M. Kesavan, A. J. Sundararaj, M. Williams, S. Konda, W. Kumar

引用次数: 0

Theoretical Study of the Aromatic Properties and Reactivity of Carbon Atoms in a Group of Five-Membered Heterocycles Containing N-Oxide Bonds 含n -氧化物键的五元杂环碳原子芳香族性质和反应性的理论研究

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-01-29 DOI: 10.1134/S1990793125701337

Z. Mohammadpour Ziaei, M. Mokhtary, M. Nikpassand

{"title":"Theoretical Study of the Aromatic Properties and Reactivity of Carbon Atoms in a Group of Five-Membered Heterocycles Containing N-Oxide Bonds","authors":"Z. Mohammadpour Ziaei, M. Mokhtary, M. Nikpassand","doi":"10.1134/S1990793125701337","DOIUrl":"10.1134/S1990793125701337","url":null,"abstract":"In this study, we evaluated the structural and magnetic properties of a group of five-membered single-ring heterocyclic compounds containing N+–O– bonds. We used quantitative criteria to describe their aromaticity, including magnetic parameters like nuclear independent chemical shift, structural harmonic oscillator for aromaticity, and aromatic stability energy, as well as magnetic susceptibility and the HOMO–LUMO gap. For this study, all compounds were optimized using the B3LYP method and G**+311-6 basis set, and various aromaticity parameters were calculated at this level. It was found that the presence of the N‑oxide group decreased the diatropic flow within the ring, leading to a reduction in the compounds' aromaticity. Specifically, the N+–O– dipole enhanced electron polarization within the structure, resulting in decreased electron density within the ring. Then, with the assistance of molecular orbital analysis, the impact of the N-oxide group on the reactivity of these compounds was explored. It was noted that the N-oxide group alters the distribution of electron density on the carbon atoms of the ring, consequently enhancing the reactivity of C–H bonds with higher electron density to facilitate direct arylation reactions. Increasing the number of nitrogen atoms in the ring also increases the energy and electron density of these compounds.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 6","pages":"1425 - 1438"},"PeriodicalIF":1.4,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146071326","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

Scandium-Engineered GaN Alloys and Superlattices: Multiscale DFT and SCAPS-1D Design for High-Efficiency Optoelectronic Solar Cells 钪工程GaN合金和超晶格：高效光电太阳能电池的多尺度DFT和SCAPS-1D设计

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-01-29 DOI: 10.1134/S1990793125701283

A. Bendahah, D. Bensaid, D. I. Sengra, K. Bencherif, B. Doumi, K. Atig

{"title":"Scandium-Engineered GaN Alloys and Superlattices: Multiscale DFT and SCAPS-1D Design for High-Efficiency Optoelectronic Solar Cells","authors":"A. Bendahah, D. Bensaid, D. I. Sengra, K. Bencherif, B. Doumi, K. Atig","doi":"10.1134/S1990793125701283","DOIUrl":"10.1134/S1990793125701283","url":null,"abstract":"This investigation aims to investigate scandium-doped gallium nitride (Sc-doped GaN) alloys (x = 0.25, 0.50, 0.75) in hexagonal structure and (GaN)1/(ScN)2/(GaN)2/(ScN)2 superlattices for high-efficiency optoelectronic solar cells using multiscale DFT and SCAPS-1D simulations. Our computational analysis confirms the energetic stability of all investigated compounds. Electronic structure calculations reveal semiconducting behavior with tunable bandgaps ranging from 1.7 to 2.7 eV, positioning these materials as promising candidates for optoelectronic applications. Optical characterization demonstrates significant absorption across the visible to ultraviolet spectrum, making these compounds particularly suitable for photovoltaic applications. Device simulations of Sc-doped GaN-based solar cells yielded remarkable performance metrics, achieving a maximum power conversion efficiency of 14.5%. Notably, the devices exhibited an exceptional fill factor of 86%, indicating highly efficient carrier extraction and transport properties. These findings establish Sc-doped GaN and its related superlattice structures as viable materials for next-generation high-efficiency solar cell technologies, combining optimal electronic band structure with superior optical absorption characteristics.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 6","pages":"1297 - 1309"},"PeriodicalIF":1.4,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146071374","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

Computational Fluid Dynamics for Direct Methanol, Direct Formic Acid, and Alkaline Fuel Cells: Comparison the Net Power with Proton Exchange Membrane Fuel Cells 直接甲醇、直接甲酸和碱性燃料电池的计算流体动力学：与质子交换膜燃料电池的净功率比较

IF 1.4 4区化学

Russian Journal of Physical Chemistry B Pub Date : 2026-01-29 DOI: 10.1134/S1990793125701118

M. Monajjemi, F. Mollaamin, S. Mohammadi, S. Shahriari, P. Moeni, P. Gilandoust, Y. Shahverdy, M. Amerian

{"title":"Computational Fluid Dynamics for Direct Methanol, Direct Formic Acid, and Alkaline Fuel Cells: Comparison the Net Power with Proton Exchange Membrane Fuel Cells","authors":"M. Monajjemi, F. Mollaamin, S. Mohammadi, S. Shahriari, P. Moeni, P. Gilandoust, Y. Shahverdy, M. Amerian","doi":"10.1134/S1990793125701118","DOIUrl":"10.1134/S1990793125701118","url":null,"abstract":"Different types of fuel cells are studied in order to clarify the best application for each type. The current paper includes a comparative research of basic design, working principle, applications, advantages and disadvantages of various technologies available for fuel cells, experimentally. In this work, the overall diffusion layer thickness was evaluated based on the measured catalyst layer thickness and plain carbon cloth technical data. The voltages/current characteristics were first acquired for the lowest concentration around 0.1 to 0.2 M for DMFC, PEMFC, and DFAFC. In the case of DFAFC, the increase in FA concentration from 0.1, 0.2, 1 M enhanced the DFAFC power densities. In the case of DFAFC 2.0 M, the increase in the concentration caused an increasing in power densities, possibly related to the enhanced crossover of the fuel. The AFC exhibited almost the highest operating efficiency compared with DMFC and DFAFC. There for the performance sequencing of these fuel cells based on their power densities can be resulted as follows AFC > DFAFC > DMFC > PEMFC. It was also discussed that although all types of fuel cells operate on similar basis; Alkaline is the most efficient (75%), followed by Direct formic acid (DFAFC) (50%) and Direct Methanol (DMFC) (40%) in terms of power efficiency.","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"19 6","pages":"1539 - 1550"},"PeriodicalIF":1.4,"publicationDate":"2026-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146071372","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