Russian Journal of Physical Chemistry A最新文献_第8页

Iron-Induced Partial Inversion Occupancy of MgMn2O4 for Magnesium-Ion Batteries with Enhanced Cycling Stability 铁致MgMn2O4在镁离子电池中的部分反转占有提高了循环稳定性

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-08-25 DOI: 10.1134/S0036024426701062

Qianqian Wang, Dong He, Ziyun Yang, Gaotian Niu, Mengjuan Chen, Yaxin Sun, Xiaoguang Luo, Peng Wang

{"title":"Iron-Induced Partial Inversion Occupancy of MgMn2O4 for Magnesium-Ion Batteries with Enhanced Cycling Stability","authors":"Qianqian Wang, Dong He, Ziyun Yang, Gaotian Niu, Mengjuan Chen, Yaxin Sun, Xiaoguang Luo, Peng Wang","doi":"10.1134/S0036024426701062","DOIUrl":"10.1134/S0036024426701062","url":null,"abstract":"As a promising cathode material for magnesium-ion batteries, MgMn2O4 has been increasingly studied due to its high theoretical capacity and low cost. However, the inherent Jahn–Teller distortion of Mn3+ ions compromises its cycling stability. In this study, nanoscale single-phase MgMn2O4 and MgMn1.5Fe0.5O4 cathode materials were synthesized by Pechini method. The crystal structure of MgMn1.5Fe0.5O4 has been systematically analyzed, along with its impact on electrochemical properties. Fe‑doping induces a phase transformation from tetragonal spinel to cubic spinel in MgMn2O4 structure. X‑ray Rietveld refinement combined with first-principles calculations reveal that Fe occupies octahedral sites in the Fe-doped structure, accompanied by partial inversion occupancy. During this process, tetrahedral Mg2+ and octahedral Mn3+ sites undergo exchange, thereby stabilizing the cubic phase. This structural modification effectively mitigates Jahn–Teller distortion, enhancing electrochemical cycling stability and Mg2+ diffusion kinetics. After 100 cycles at 200 mA g–1, MgMn1.5Fe0.5O4 exhibits an outstanding capacity retention of 90% with a specific discharge capacity of 126.6 mA h g–1.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 7","pages":"1559 - 1571"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1134/S0036024426701062.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148810943","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Adsorption of 4-(2-Benzothiazolylazo)-1-naphthol on the Chalcopyrite Surface 4-（2-苯并噻唑偶氮）-1-萘酚在黄铜矿表面的吸附

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-08-25 DOI: 10.1134/S003602442670127X

V. O. Gogolishvili, V. Yu. Gusev

{"title":"Adsorption of 4-(2-Benzothiazolylazo)-1-naphthol on the Chalcopyrite Surface","authors":"V. O. Gogolishvili, V. Yu. Gusev","doi":"10.1134/S003602442670127X","DOIUrl":"10.1134/S003602442670127X","url":null,"abstract":"The paper presents the results of our study of adsorption of a potential collector reagent, 4-(2-benzothiazolylazo)-1-naphthol, on the copper sulfide-containing mineral chalcopyrite. The dependence of adsorption on pH of solution was established, and its kinetic and thermodynamic parameters were obtained at temperatures of 296, 299, 302, 305, and 315 K. The adsorption rate constants of the reagent on the chalcopyrite surface were calculated using pseudo-first-order and pseudo-second-order kinetic models. The adsorption isotherms were constructed at all the given temperatures in the coordinates of the Langmuir and Freundlich equations, and the corresponding parameters and constants were determined for each model. The changes in the enthalpy, entropy, and Gibbs free energy were calculated. The values of the thermal effects indicate that the adsorption of 4-(2-benzothiazolylazo)-1-naphthol on the chalcopyrite surface occurs primarily via chemisorption. The positive values of enthalpy and the negative values of Gibbs free energy indicate that the process is endothermic and spontaneous. The contact wetting angles of the chalcopyrite surface before and after its treatment with a solution of 4-(2-benzothiazolylazo)-1-naphthol were determined. It was found that the reagent exhibits the highest hydrophobizing ability with respect to chalcopyrite at pH 7.0.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 8","pages":"1787 - 1794"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148811043","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

Unravelling the Mechanisms of Active Components from Coronopus didymus: A Network Pharmacology, Molecular Modeling, and MMGBSA Analysis 揭示从冠蝶有效成分的机制：一个网络药理学，分子模型，和MMGBSA分析

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-08-25 DOI: 10.1134/S0036024426701013

Hung Duc Nguyen

{"title":"Unravelling the Mechanisms of Active Components from Coronopus didymus: A Network Pharmacology, Molecular Modeling, and MMGBSA Analysis","authors":"Hung Duc Nguyen","doi":"10.1134/S0036024426701013","DOIUrl":"10.1134/S0036024426701013","url":null,"abstract":"Cervical cancer remains a major global health burden, motivating the discovery of safer and more effective therapeutics. In this study, two flavonoids from Coronopus didymus were investigated as potential anti-cervical cancer agents using an integrated in silico workflow combining network pharmacology, molecular docking, molecular dynamics (MD) simulations, and MMGBSA calculations. Network pharmacology identified shared targets and highlighted key hubs and cancer-related pathways that the compounds may modulate, suggesting multi-target mechanisms relevant to tumour progression and survival. Docking against prioritized proteins indicated favorable binding of CPD1 (5,7,4'-trihydroxy-3'-methoxyflavone-4'-O-(6''-acetyl)-β-D-glucoside), and CPD2 (5,7,4'-trihydroxy-3'-methoxyflavone), with KIT and MMP9 emerging as the most promising targets, respectively, supported by extensive non-covalent interactions within the corresponding active sites. Subsequent 100 ns MD simulations confirmed stable ligand-protein associations under explicit-solvent conditions and provided dynamic insights into complex stability and flexibility. MMGBSA analysis further supported stronger binding for CPD1-KIT relative to CPD2-MMP9, driven primarily by favorable gas-phase interactions that outweighed solvation penalties. Overall, these results propose CPD1 and CPD2 as promising natural scaffolds for the development of anti-cervical cancer drugs and provide a computational foundation for future experimental validation and optimization.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 7","pages":"1516 - 1531"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148810900","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

Enthalpy of Formation of Multicomponent Solid Solutions Based on Magnesium–Rare Earth Hexaaluminates 镁-稀土六铝酸盐多组分固溶体的生成焓

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-08-25 DOI: 10.1134/S0036024426700792

I. A. Bazhenova, S. V. Kuzovchikov, P. G. Gagarin, A. V. Guskov, V. N. Guskov, M. A. Ryumin, K. S. Gavrichev

引用次数: 0

Partial Oxidation of Propane on Catalysts Based on Palladium on Natural Supports 天然载体钯催化剂对丙烷部分氧化的影响

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-08-25 DOI: 10.1134/S0036024426700895

E. G. Chepaikin, G. N. Menchikova, S. I. Pomogailo, E. I. Knerelman, O. P. Tkachenko, R. I. Jussupkaliyeva, L. M. Kustov

引用次数: 0

Laser Surface Treatment of Commercially Pure Titanium for Color Applications in Contemporary Jewelry 商业纯钛的激光表面处理在当代珠宝中的色彩应用

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-08-25 DOI: 10.1134/S0036024426701293

Bahloul Abida, Badi Sonia, Chouarfa Fella, Boussaha El Hadi, Aouici Samia, Nouar Leila, Madi Fatiha

{"title":"Laser Surface Treatment of Commercially Pure Titanium for Color Applications in Contemporary Jewelry","authors":"Bahloul Abida, Badi Sonia, Chouarfa Fella, Boussaha El Hadi, Aouici Samia, Nouar Leila, Madi Fatiha","doi":"10.1134/S0036024426701293","DOIUrl":"10.1134/S0036024426701293","url":null,"abstract":"Surface coloration is increasingly employed in jewelry design to achieve distinctive and visually captivating aesthetics. Laser induced coloration has emerged as a highly efficient method for functionalizing titanium surfaces under ambient conditions through the precise control of processing parameters. In this study, colored oxide layers were obtained on commercially pure titanium (CP-Ti grade 4) using a Q-switched Nd:YAG laser (τ = 5 ns, λ = 1.064 µm) in air. Microstructural, spectroscopic, and surface morphology analyses were conducted to investigate the properties of the laser treated surfaces. The corrosion resistance of the treated samples was evaluated in Ringer’s solution using potentiodynamic polarization measurements to assess their electrochemical stability in a simulated physiological environment. Surface analyses revealed the formation of blue and green-yellow hues resulting from laser induced thermal oxidation. Topographical characterization showed enhanced morphological features, which were accompanied by improved mechanical properties. The reduction in the fretting coefficient indicates that laser treatment effectively improves the fretting properties of titanium plates. Furthermore, laser surface modification shifted the corrosion potential of (CP-Ti grade 4) toward more noble values, reflecting enhanced corrosion resistance.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 8","pages":"1804 - 1813"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148811044","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

Predictive Models for Assessing Critical Parameters of Liquid-Vapor Phase Transitions for Saturated Monobasic Carboxylic Acids 饱和一元羧酸液-气相变关键参数评估的预测模型

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-08-25 DOI: 10.1134/S0036024426701232

E. A. Kovaleva, M. Yu. Dolomatov, R. V. Garipov

{"title":"Predictive Models for Assessing Critical Parameters of Liquid-Vapor Phase Transitions for Saturated Monobasic Carboxylic Acids","authors":"E. A. Kovaleva, M. Yu. Dolomatov, R. V. Garipov","doi":"10.1134/S0036024426701232","DOIUrl":"10.1134/S0036024426701232","url":null,"abstract":"Models of quantitative structure–property relationships for predicting critical parameters of liquid–vapor phase transitions in saturated monocarboxylic acids are developed and presented. Given the insufficient and heterogeneous nature of experimental data, averaged values from various literature sources were used as initial values. To improve the adequacy and robustness of the models, descriptors were selected, excluding multicollinear and weakly variable variables. It was found that molar mass and topological indices can serve as effective structural descriptors for assessing the critical properties of monocarboxylic acids. The proposed models are characterized by a high degree of approximation and can be recommended for calculating the critical properties of carboxylic acids in the absence of experimental data. The developed models are aimed at filling gaps in experimental data, reducing uncertainty in estimating critical parameters and enabling the prediction of the properties of both well-known and poorly studied representatives of the series. The data can be used in thermodynamic modeling, design, and optimization of chemical engineering processes.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 8","pages":"1742 - 1751"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148811081","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

Sorption Properties of the Mesoporous Sorbent SBA-15 Modified with Ca2+, Mg2+, and Zn2+ Ions Ca2+、Mg2+和Zn2+改性介孔吸附剂SBA-15的吸附性能

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-08-25 DOI: 10.1134/S0036024426701281

A. E. Kuraeva, A. S. Zavalyueva, S. I. Karpov, V. F. Selemenev

{"title":"Sorption Properties of the Mesoporous Sorbent SBA-15 Modified with Ca2+, Mg2+, and Zn2+ Ions","authors":"A. E. Kuraeva, A. S. Zavalyueva, S. I. Karpov, V. F. Selemenev","doi":"10.1134/S0036024426701281","DOIUrl":"10.1134/S0036024426701281","url":null,"abstract":"The effect of modification of SBA-15 with Mg2+, Ca2+, and Zn2+ ions on the sorption of quercetin under static and dynamic conditions is considered. An IR spectroscopy study confirmed that the ordered structure is preserved as a result of modification of the SBA-15 analog by impregnation and revealed a change in hydration of silicas modified with metal ions. This study reports on the feasibility of employing Me2+–SBA‑15 for the solid‑phase extraction of flavonoids. The sorption properties of Me2+–SBA-15 sorbents were studied by the breakthrough curve method. During the sorption of quercetin under dynamic conditions for the modified samples, the significant increase in the capacity of silicas is accompanied by an increase in the efficiency of the chromatographic system. In view of the specific changes in the sorption properties, the ordered analogs of SBA-15 modified with calcium, magnesium, and zinc ions can be used at the sample preparation stage for the extraction, purification, and concentration of flavonoids for their subsequent spectrophotometric or chromatographic determination. The nanostructured silicas can also be used in biomedical applications involving the sorption of hydrophobic quercetin by nanostructured solid-phase supports.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 8","pages":"1795 - 1803"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148811082","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

Adsorption of Atomic Nitrogen on Ti3Sb Surfaces: A Density Functional Theory Study 原子氮在Ti3Sb表面的吸附：密度泛函理论研究

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-08-25 DOI: 10.1134/S0036024426701268

M. M. Asadov, S. N. Mustafaeva, S. O. Mammadova

{"title":"Adsorption of Atomic Nitrogen on Ti3Sb Surfaces: A Density Functional Theory Study","authors":"M. M. Asadov, S. N. Mustafaeva, S. O. Mammadova","doi":"10.1134/S0036024426701268","DOIUrl":"10.1134/S0036024426701268","url":null,"abstract":"Changes in nitrogen adsorption energy were calculated for different crystallographic orientations and surfaces ((110), (111), and (100)). Nitrogen adsorption on the surface depends on both crystallographic directions and the anisotropy of the Ti3Sb surface. These results can be used to optimize and predict the electronic structure and response characteristics of such materials for applications in electronics and catalysis. They are also important as potential sensing materials with exceptional properties and promising applications for nitrogen detection in targeted developments. A DFT study within the generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof (PBE) functional was carried out to investigate the adsorption of atomic nitrogen on various surfaces of cubic Ti3Sb. The (111), (100), and (110) orientations were considered, along with different nitrogen adatom coverages. The nudged elastic band (NEB) method was employed to calculate activation energies. It was shown that the most stable adsorption occurs on the (111) surface at the H-site with an energy of –3.11 eV. The activation energies for adsorption are –0.07, –0.17, and –0.11 eV for the (111), (110), and (100) orientations, respectively, indicating a high thermodynamic probability of the process at moderate temperatures. These results may be used in the design of nitrogen-containing coatings and catalysts based on Ti–Sb systems.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 8","pages":"1776 - 1786"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148811102","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

Liquid Extraction of Lithium Chloride with Dibenzo-14-Crown-4 Ether: Complex Formation and Isotope Effect 二苯并-14-冠-4醚萃取氯化锂：络合物的形成及同位素效应

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-08-25 DOI: 10.1134/S0036024426700809

A. A. Bezdomnikov, Yu. T. Tikhomirova, V. E. Sharov, L. I. Demina, M. S. Grigoriev, D. A. Polivanovskaya, K. P. Birin, G. V. Kostikova, V. I. Zhilov, A. Yu. Tsivadze

{"title":"Liquid Extraction of Lithium Chloride with Dibenzo-14-Crown-4 Ether: Complex Formation and Isotope Effect","authors":"A. A. Bezdomnikov, Yu. T. Tikhomirova, V. E. Sharov, L. I. Demina, M. S. Grigoriev, D. A. Polivanovskaya, K. P. Birin, G. V. Kostikova, V. I. Zhilov, A. Yu. Tsivadze","doi":"10.1134/S0036024426700809","DOIUrl":"10.1134/S0036024426700809","url":null,"abstract":"Dibenzo-14-crown-4 ether (DB14C4), which exhibits high lithium selectivity, is a promising extractant for lithium recovery from multicomponent systems. The extraction of LiCl with DB14C4 solutions in chloroform was studied, and the thermodynamic parameters of the process were determined, including the enthalpy (–8.1 kJ/mol) and the Gibbs free energy change (13.2 kJ/mol). For the first time, the crystalline complex [Li(DB14C4)Cl]⋅3CHCl3 was isolated and characterized by X-ray diffraction; in this complex, lithium is coordinated by four crown-ether oxygen atoms and a chloride ion. DB14C4 was shown to extract Na+ and K+ only negligibly, which favorably distinguishes it from the benzo-15-crown-5 ether analogs. The 6Li/7Li isotope separation factor was 1.020 ± 0.008, which is lower than that for systems based on B15C5, but this is compensated by the high lithium selectivity. The results demonstrate the potential of DB14C4 for the development of cost-effective and safe technologies for the selective extraction of lithium.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 7","pages":"1312 - 1318"},"PeriodicalIF":0.7,"publicationDate":"2026-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148810881","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