Russian Journal of Physical Chemistry A最新文献_第7页

Experimental and Theoretical Studies on the Inclusion Process of the Benzoxazolinone in β-Cyclodextrin 苯并恶唑啉酮在β-环糊精包合过程的实验与理论研究

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-05 DOI: 10.1134/S0036024424703266

Maamar Stiti, Habiba Bouzit, Abdel-Ghani Boudjahem, Nedjoua Cheghib, Meryem Derdare, Rabah Ksouri

{"title":"Experimental and Theoretical Studies on the Inclusion Process of the Benzoxazolinone in β-Cyclodextrin","authors":"Maamar Stiti, Habiba Bouzit, Abdel-Ghani Boudjahem, Nedjoua Cheghib, Meryem Derdare, Rabah Ksouri","doi":"10.1134/S0036024424703266","DOIUrl":"10.1134/S0036024424703266","url":null,"abstract":"Spectroscopic investigation supported by molecular modeling methods has been used to describe the inclusion complex of β-cyclodextrin (β-CD) with Benzoxazolinone in solution and in solid state. By using UV-Vis absorption, the stoichiometric ratio of the complex was found to be 1 : 1 and the stability constant was evaluated as 410 000 (mol/L)–1. Solid state characterization by FT-IR spectroscopy provided remarkable evidences of the formation of inclusion system. Moreover, semi-empirical calculations using PM3 level of theory and hybrid method ONIOM2 clearly indicate that the formed complexes are energetically favored in vacuum and in solution. Semi-empirical calculations using PM3, ONIOM2 (B3LYP/6-31G(p,d): PM3) methods, in vacuum and in acetonitrile were performed. The negative energy values obtained demonstrate clearly that the benzoxazolinone molecule can form a stable inclusion complex with β‑CD and the B orientation is significantly more favorable than the A orientation. From NBO analysis, the mutual interactions between β-CD and BOA were analyzed and discussed.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"237 - 249"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143783305","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

Heat Capacity Study and Thermal Property Determination of trans-Azobenzene 反式偶氮苯的热容研究及热性能测定

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-05 DOI: 10.1134/S0036024424703175

Zhuoxue Xie, Huimin Yan, Nan Yin, Yan Kou, Ying Tian, Quan Shi

{"title":"Heat Capacity Study and Thermal Property Determination of trans-Azobenzene","authors":"Zhuoxue Xie, Huimin Yan, Nan Yin, Yan Kou, Ying Tian, Quan Shi","doi":"10.1134/S0036024424703175","DOIUrl":"10.1134/S0036024424703175","url":null,"abstract":"Azobenzene has been particularly concerned as promising candidates for solar thermal fuel and photo-switch for controllable latent heat release of phase change materials recently, due to its unique photo-isomerization reversibly between trans- and cis-isomers. The thermal property of azobenzene is closely involved in these solar and thermal energy related applications, and consequently needs to be extensively investigated and fully understood. Herein, we have reported the heat capacity study of trans-azobenzene using a combination of Physical Property Measurement System (PPMS) relaxation calorimeter and adiabatic calorimeter in the temperature range from 1.9 to 380 K. The heat capacity data have been fitted to a series of theoretical and empirical models, and the corresponding thermodynamic functions have been calculated based on the thermodynamic relations and fitting parameters. The standard molar heat capacity, entropy, and enthalpy of trans-azobenzene at 298.15 K have been determined to be 229.5 ± 1.1 J K–1 mol–1, 239.1 ± 1.2 J K–1 mol–1, and (35.56 ± 0.18) kJ mol–1, respectively. Moreover, the other thermal properties of trans-azobenzene, such as thermal stability, thermal conductivity, formation enthalpy, phase transition temperature and enthalpy have also been measured using various thermal analysis and calorimetry technologies. These thermodynamic and thermal properties reported in this work can provide important fundamental basis for further studying and understanding azobenzene upon its structure transformation and functional performance, and consequently promote its application in solar thermal fuel and phase change materials for thermal energy utilization.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"148 - 158"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784243","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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Influence of Synthesis Temperature of ORR Catalysts Based on CNTs Doped with Cobalt and Copper Phthalocyanines and Modified with Palladium on Their Activity 掺杂钴铜酞菁碳纳米管及钯改性ORR催化剂合成温度对其活性的影响

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-05 DOI: 10.1134/S0036024424703199

K. Yu. Vinogradov, R. V. Shafigulin, V. M. Davydov, E. O. Tokranova, A. V. Bulanova

{"title":"Influence of Synthesis Temperature of ORR Catalysts Based on CNTs Doped with Cobalt and Copper Phthalocyanines and Modified with Palladium on Their Activity","authors":"K. Yu. Vinogradov, R. V. Shafigulin, V. M. Davydov, E. O. Tokranova, A. V. Bulanova","doi":"10.1134/S0036024424703199","DOIUrl":"10.1134/S0036024424703199","url":null,"abstract":"The effect of synthesis temperature on catalytic activity of oxygen electroreduction reaction (ORR) catalysts based on multi-walled carbon nanotubes (MWCNT) doped with cobalt and copper phthalocyanines and modified with palladium was studied. Pyrolysis of phthalocyanines was carried out in an inert atmosphere at different temperatures—750, 850, and 1000°C. SEM study showed that the particle size increases with increasing temperature of synthesis. Raman spectroscopy showed that the catalyst synthesized at 1000°C is characterized by a hierarchical structure due to the formation of a structured graphite layer on the surface. XPS method showed that increasing of the synthesis temperature from 850 to 1000°C does not lead to the disappearance of nitrogen in the material, but inactive types of nitrogen are transformed to more active ones: pyridine and pyrrole. The XRD method showed that the MWCNT_CoPc_CuPc_Pd_1000 catalyst contains copper-palladium intermetallics (Cu3Pd and Cu2.85Pd1.15) and metallic cobalt in its structure, which contributes to an increase in the efficiency of the oxygen electroreduction reaction in an alkaline electrolyte. In the electrokinetic region, the most effective catalyst is MWCNT_CoPc_CuPc_Pd_1000. The E1/2 value for the MWCNT_CoPc_CuPc_Pd_1000 catalyst is slightly inferior to the commercial platinum catalyst with a metal content of 40 wt %; the difference in E1/2 values is about 0.02 V. Corrosion tests lead to a slight increase in the efficiency of the MWCNT_CoPc_CuPc_Pd_1000 catalyst: the E1/2 and Eonset values increase by 0.005 and 0.001 V, respectively. This effect may be associated with self-activation of the catalyst surface.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"167 - 177"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784246","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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Modeling the Crystallization of Aviation Fuels Containing Different Amounts of Aromatic Hydrocarbons 含不同量芳烃的航空燃料结晶模拟

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-05 DOI: 10.1134/S0036024424703291

M. N. Mamontov, A. P. Oshchenko

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Enthalpy Characteristics of Solvation of 1-Aza-18-crown-6 in Water–Ethanol and Water–Dimethyl Sulfoxide Solvents 1-叠氮-18-冠-6在水-乙醇和水-二甲基亚砜溶剂中的溶剂化焓特性

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-05 DOI: 10.1134/S0036024424703217

T. R. Usacheva, O. N. Krutova, N. N. Kuranova, R. A. Kushnir, O. V. Kashina

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Characteristic Parameters of Unsaturated Fatty Acid Residues in the Liquid Chromatography of Lipids in Media with Silver Ions 银离子介质中脂类液相色谱中不饱和脂肪酸残基的特征参数

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-05 DOI: 10.1134/S003602442470331X

V. P. Pchelkin

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Heat Capacity of Magnesium–Neodymium Hexaaluminate NdMgAl11O19 镁-六铝酸钕NdMgAl11O19的热容

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-05 DOI: 10.1134/S0036024424703163

P. G. Gagarin, A. V. Guskov, V. N. Guskov, M. A. Ryumin, G. E. Nikiforova, K. S. Gavrichev

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Preparation and Performance Study of Intelligent Self-heating Electrode Materials for Low Temperature Li-Ion Batteries Based on PTC Effect 基于PTC效应的低温锂离子电池智能自热电极材料制备及性能研究

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-05 DOI: 10.1134/S0036024424703369

Liping Zhao, Ye Zhao, Lihe Zhao, Juan Du, Xia Deng, Xueyan Wu, Subinuer, Gang Liu, Cen Yao, Lu Shen, Haiming Xie

{"title":"Preparation and Performance Study of Intelligent Self-heating Electrode Materials for Low Temperature Li-Ion Batteries Based on PTC Effect","authors":"Liping Zhao, Ye Zhao, Lihe Zhao, Juan Du, Xia Deng, Xueyan Wu,  Subinuer, Gang Liu, Cen Yao, Lu Shen, Haiming Xie","doi":"10.1134/S0036024424703369","DOIUrl":"10.1134/S0036024424703369","url":null,"abstract":"An internal resistance heating method was proposed to control the operating temperature of Li-ion batteries to address rapid performance degradation under low temperature conditions. Main research content: (a) Preparation and process optimization of PTC (positive temperature coefficient) effects materials: Using micrometer nickel powder as the conductive material and polypropylene/polyvinylidene fluoride (PP/PVDF) as the polymer matrix. The polymer matrix was mixed with the conductive material using high-temperature melting method. The PTC materials with a transition temperature below 40°C were prepared through controlling the preparation process repeatedly and meticulously, and the optimal preparation process was determined. (b) Performance testing and analysis of PTC materials: The thermal analysis, volume change analysis, structure and micro-structure analysis were conducted through resistivity temperature curve, tensile performance, SEM and thermal expansion testing, respectively. The influence of conductive material content, heat treatment temperature, heat treatment time on the performance of PTC materials was systematically studied. (c) “Self heating Battery” assembly and performance study: A self heating Li-ion battery was assembled and its electrochemical performance was tested systematically. The results showed that the low-temperature discharge performance of the battery was significantly improved. This work can help improve the low-temperature performance of Li-ion batteries and expand its application areas.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"327 - 337"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784238","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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Microstructure and Hydrogen Evolution Catalytic Properties of Ni/CNTs-SnO2 Prepared by Electrodeposition Method 电沉积法制备Ni/CNTs-SnO2的微观结构及析氢催化性能

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-05 DOI: 10.1134/S0036024424703357

Lehong Xing, Yungui Hao, Yixin Wang, Yutong Zhao, Yue Zuo, Chenyang Sun

{"title":"Microstructure and Hydrogen Evolution Catalytic Properties of Ni/CNTs-SnO2 Prepared by Electrodeposition Method","authors":"Lehong Xing, Yungui Hao, Yixin Wang, Yutong Zhao, Yue Zuo, Chenyang Sun","doi":"10.1134/S0036024424703357","DOIUrl":"10.1134/S0036024424703357","url":null,"abstract":"The Ni/CNTs-SnO2 composite electrodes were prepared by the composite electrodeposition method. The influence of the incorporation of CNTs-SnO2 on the hydrogen evolution reaction (HER) of Ni coating was investigated. The Ni/CNTs-SnO2 composite electrodes were demonstrated successfully by SEM, XRD and EDX. The physical characterization indicated that the average sizes of the CNTs-SnO2 particles were about 120 nm. The incorporation of CNTs-SnO2 had been altered the preferred orientation of Ni coatings and the microscopic morphology of composite coatings. The Ni/CNTs-SnO2 composite electrodes were tested by LSV, Tafel, EIS and CP to define their catalytic activity and stability for the HER. Compared with the Ni coating, the Ni/CNTs-SnO2 composite electrodes had a larger specific surface area, which could provide more catalytic active sites for the HER. The overpotential of the HER was reduced. The electrocatalytic hydrogen evolution performance of the composite electrodes were improved. At a cathodic current density of 10 mA/cm2, the Ni/CNTs-SnO2 composite electrodes prepared with 0.75 g/L of CNTs-SnO2 displayed a lowest overpotential (259 mV) for HER, which demonstrated the highest catalytic activity for HER.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 2","pages":"318 - 326"},"PeriodicalIF":0.7,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143784092","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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Intermolecular C⋅⋅⋅H–Cl Bonding in Methane, Ethane, and Propane Complexes with Hydrogen Chloride 甲烷、乙烷和丙烷与氯化氢配合物的分子间C⋅⋅⋅H-Cl键

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2025-04-05 DOI: 10.1134/S0036024424703230

A. N. Isaev

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