Doklady Physical Chemistry最新文献_第2页

Theoretical Evaluation of the Ability of Carbon Nanotube to Adsorb Thiourea 碳纳米管吸附硫脲性能的理论评价

IF 1.1 4区化学

Doklady Physical Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0012501625600469

N. Rastin, M. Nasr-Esfahani

引用次数: 0

Investigation of Molecular Interactions in Binary Liquid Mixtures of Benzyl Acetate with Isomers of Butyl Amine (n-Butylamine, sec-Butylamine, tert-Butylamine) at Varying Temperatures through Thermodynamic Properties 通过热力学性质研究醋酸苄与丁胺异构体（正丁胺、仲丁胺、叔丁胺）二元液体混合物在不同温度下的分子相互作用

IF 1.1 4区化学

Doklady Physical Chemistry Pub Date : 2026-07-02 DOI: 10.1134/S0012501625600810

Ramachandra Rao Panem, Setti Rajani, Ganesh Babu Bathula, Bolloju Satheesh

{"title":"Investigation of Molecular Interactions in Binary Liquid Mixtures of Benzyl Acetate with Isomers of Butyl Amine (n-Butylamine, sec-Butylamine, tert-Butylamine) at Varying Temperatures through Thermodynamic Properties","authors":"Ramachandra Rao Panem, Setti Rajani, Ganesh Babu Bathula, Bolloju Satheesh","doi":"10.1134/S0012501625600810","DOIUrl":"10.1134/S0012501625600810","url":null,"abstract":"In this study, the density and dynamic viscosity of pure liquids and their mixtures were measured over the entire benzyl acetate composition for binary systems of benzyl acetate with butyl amine isomers (n-butylamine, sec-butylamine, and tert-butylamine) at 298.15 to 308.15 K temperature under atmospheric pressure. Excess molar volume and deviation in viscosity were computed from measured data and correlated with Redlich–Kister model data. Predict the formation of intermolecular interactions between benzyl acetate and isomeric butyl amine based on excess molar volume and deviation in viscosity results. The obtained excess molar volume had a negative deviation, whereas the deviation in viscosity had a positive deviation across the whole benzyl acetate composition range. The excess molar volume and deviation in viscosity data suggested to the formation of a molecular interaction (H-bonding and packing efficiency) between benzyl acetate and butyl amine isomers. Explain the impact of temperature on molecular interactions. In addition, the Jouyban–Acree (J–A) model was used to analyze measured density and dynamic viscosity data.","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"521 1","pages":"1 - 10"},"PeriodicalIF":1.1,"publicationDate":"2026-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148357849","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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Freezing and Glassy Transition of Supercooled Water Confined in Mesoporous Nanochannels 中孔纳米通道中过冷水的冻结和玻璃化转变

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-04-01 DOI: 10.1134/S0012501625600767

Saroja Rani Bhupatiraju, K. Tharini, Sirisha Bandi, C. R. Venkateswara Rao

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Crystal-Field Energy Levels and Zero Field Splitting Parameters Modeling for Mn2+ Infused Single Crystals of Mg Cs2(SO4)2·6H2O Mn2+注入Mg Cs2(SO4)2·6H2O单晶的晶体场能级和零场分裂参数建模

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-04-01 DOI: 10.1134/S0012501625600780

Maroj Bharati, Vikram Singh, Ram Kripal

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Oscillatory Nature of Crystallization of Polyethers from Melts 熔体聚醚结晶的振荡性质

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-04-01 DOI: 10.1134/S0012501625600901

S. A. Vshivkov, E. V. Rusinova, K. A. Skripov

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Computational Investigation of Aditoprim and Brodimoprim as Green Corrosion Inhibitors: Integrating DFT, Topological Analyses, and Monte Carlo Simulations Aditoprim和Brodimoprim作为绿色缓蚀剂的计算研究：整合DFT，拓扑分析和蒙特卡罗模拟

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-04-01 DOI: 10.1134/S0012501625600731

Rebaz Obaid Kareem, Yousif Hussein Azeez, Rebaz Anwar Omer, Lana Omer Ahmed, Seda Hekim

{"title":"Computational Investigation of Aditoprim and Brodimoprim as Green Corrosion Inhibitors: Integrating DFT, Topological Analyses, and Monte Carlo Simulations","authors":"Rebaz Obaid Kareem, Yousif Hussein Azeez, Rebaz Anwar Omer, Lana Omer Ahmed, Seda Hekim","doi":"10.1134/S0012501625600731","DOIUrl":"10.1134/S0012501625600731","url":null,"abstract":"Corrosion, the oxidative degradation of metals in aggressive environments, poses significant economic and environmental challenges. This study comprehensively evaluates the structural, electronic, and adsorption properties of Aditoprim (ADP) and Brodimoprim (BDP) as green corrosion inhibitors using density functional theory DFT and B3LYP/6–311++G(2d,p) level of theory, topological analyses, and Monte Carlo (MC) simulations in dry and acid environment comprising 100 water molecules, 4 hydronium ions (H3O+), and 4 chloride ions (Cl–1). A 25 Å vacuum layer was applied along the *c*-axis to mitigate periodic interactions on the Fe(110) surface. Fukui function and Mulliken charge analyses identify nucleophilic/electrophilic sites, while MEP maps highlight reactive regions. Results reveal efficient electron charge transfer from inhibitor to metal, with ADP exhibiting superior adsorption energy and electron-donating ability, attributed to its dimethylamino moiety. The lower HOMO–LUMO energy gap of ADP (4.636 eV) compared to BDP (5.138 eV) correlates with higher reactivity and inhibition potential. These computational insights support the design of effective green corrosion inhibitors.","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 6","pages":"182 - 194"},"PeriodicalIF":1.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147579297","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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Mechanisms of Formation of Cristobalite During Temperature Treatment of Silicon Dioxide and Factors Influencing Cristobalitization 二氧化硅温度处理中方石英的形成机理及影响方石英化的因素

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-04-01 DOI: 10.1134/S001250162660004X

A. R. Korovina, N. A. Medvedeva, K. N. Generalova

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Novel Macrocyclic Metal Complexes Containing Octafluoro-Substituted Porphyrazine and Two Axial Acido Ligands: Design Using DFT 含八氟取代卟啉嗪和两轴向酸配体的新型大环金属配合物：用DFT设计

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-04-01 DOI: 10.1134/S0012501625600895

D. V. Chachkov, O. V. Mikhailov

{"title":"Novel Macrocyclic Metal Complexes Containing Octafluoro-Substituted Porphyrazine and Two Axial Acido Ligands: Design Using DFT","authors":"D. V. Chachkov, O. V. Mikhailov","doi":"10.1134/S0012501625600895","DOIUrl":"10.1134/S0012501625600895","url":null,"abstract":"Using three independent variants of the density functional theory (DFT) with the B3PW91, M06, and OPBE functionals and the TZVP basis set, the molecular structures of heteroligand (6666) macrotetracyclic chelates of 3d metals of the [M(OFP)(F)2] type (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) with a doubly deprotonated form of the tetradentate macrocyclic ligand, octafluoroporphyrazine (OFP2–), and two axially oriented fluoro ligands were calculated. Selected bond lengths and bond and nonbonded angles in the resulting metal complexes are presented. According to data from all the above-mentioned DFT methods, seven of these eight complexes have a planar MN4 chelate core and a planar macrocycle structure. Moreover, all five-membered and six-membered rings in each of these seven metal chelates are identical to each other (both in the sum of their bond angles and in their range). An NBO analysis of the coordination compounds under consideration, was performed, images of their highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals, as well as the values of the effective charges on individual atoms, are presented. The standard enthalpy, entropy, and Gibbs free energy of formation of these compounds were calculated. It was found that the values of the standard enthalpy and standard Gibbs energy for both the H2OFP ligand itself and the metal complexes it forms are negative, which indicates their high thermodynamic stability. There is good agreement, both qualitative and quantitative, between analogous parameters calculated by various DFT methods.","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 6","pages":"203 - 213"},"PeriodicalIF":1.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147579293","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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Carbon Materials for Electrochemical Energy Storage Devices: Studies of Structure by X-ray Diffraction 电化学储能装置用碳材料：x射线衍射结构研究

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-04-01 DOI: 10.1134/S0012501626600014

E. V. Kuzmina, E. R. Gaifullina, N. V. Shakirova, A. R. Yusupova, B. S. Akhmetshin, V. S. Kolosnitsyn

{"title":"Carbon Materials for Electrochemical Energy Storage Devices: Studies of Structure by X-ray Diffraction","authors":"E. V. Kuzmina, E. R. Gaifullina, N. V. Shakirova, A. R. Yusupova, B. S. Akhmetshin, V. S. Kolosnitsyn","doi":"10.1134/S0012501626600014","DOIUrl":"10.1134/S0012501626600014","url":null,"abstract":"This paper focuses on discussing X-ray diffraction patterns of carbon materials that are promising for use as components of electrodes in electrochemical energy storage devices such as supercapacitors, lithium-ion and post-lithium-ion batteries: graphites, graphenes, carbon nanofibers, nanotubes, and carbon blacks. Based on the X-ray diffraction patterns, the following characteristics of carbons were calculated: interplanar distance, crystallite sizes, the number of aromatic layers and carbon atoms in crystallites, the content of the amorphous phase, and the crystallographic density. In the studied graphites, the content of the amorphous phase varies in the range 0.5–10%, and the interplanar distance is 3.35 Å. The content of the amorphous phase in carbon nanofibers is 10–15%, and the interplanar distance is 3.40 Å. For the carbon nanotubes studied, the interplanar distance is 3.45–3.48 Å, and the content of the amorphous phase is 40–60%. The interplanar distance in carbon blacks varies in the range of 3.5–3.7 Å, and the content of the amorphous phase reaches 70%. The structure of all the studied carbon materials contains highly crystalline and low crystalline phases, as well as an amorphous phase. In the X-ray diffraction patterns of nanofibers, nanotubes, and carbon blacks, a shift and broadening of the (002) reflections is observed compared to graphite. This shift indicates an increase in the defectiveness of the crystal lattice. The calculated crystallographic density of the studied samples of allotropic forms of carbon is 2.28 g/cm3 for graphites, 2.22 g/cm3 for carbon nanofibers, 2.19–2.20 g/cm3 for carbon nanotubes, and 1.96–2.20 g/cm3 for carbon black. Thus, it can be concluded that the smallest amount of amorphous phase is observed in graphites and the largest, in carbon blacks. Graphites have the smallest interplanar distance and carbon blacks, the largest one.","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 6","pages":"151 - 158"},"PeriodicalIF":1.5,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147579296","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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Investigation on the Simultaneous Deposition Condition of Pd and Ag in Electroless Plating 化学镀中钯和银同时沉积条件的研究

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-02-24 DOI: 10.1134/S0012501625600342

Cholman Pak, Songmin Kim, Iljin Pak, Yongjin Cha, Munsik Kang

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