Doklady Physical Chemistry最新文献

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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CO2 Capture Kinetics and Sorbent Efficiency under Fluctuating Engine Load Conditions using Amine–Amino Acid Hybrid Formulations 在波动发动机负载条件下使用胺-氨基酸混合配方的CO2捕获动力学和吸附剂效率

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-02-24 DOI: 10.1134/S0012501625600494

Gidda Venkateswara Rao, Senthilkumar Pachamuthu, Ratchagaraja Dhairiyasamy

{"title":"CO2 Capture Kinetics and Sorbent Efficiency under Fluctuating Engine Load Conditions using Amine–Amino Acid Hybrid Formulations","authors":"Gidda Venkateswara Rao, Senthilkumar Pachamuthu, Ratchagaraja Dhairiyasamy","doi":"10.1134/S0012501625600494","DOIUrl":"10.1134/S0012501625600494","url":null,"abstract":"Mitigating CO2 emissions from mobile combustion sources has been recognized as a pressing need, as heavy-duty engines continue to serve remote and mission-critical applications. Capture systems for such sources faced rapidly fluctuating exhaust compositions, temperatures, and flows, under which solvent performance had been poorly characterized. The research gap concerned the limited availability of transient metrics and comparative evidence for hybrid amine–amino acid sorbents under realistic load changes. The objective was to determine how formulation influenced instantaneous capture efficiency, response time, and regeneration energy during stepwise engine operation. A bench-scale packed column was coupled to a diesel generator subjected to programmed load steps; six solvents—30% MEA, 8% PZ, an MEA+PZ blend, and lysine, arginine, and alanine salts—were evaluated. Efficiency and response time were determined from 1 Hz inlet–outlet CO2 measurements using a 90% approach-to-steady criterion; regeneration energy was calculated from batch desorption duties normalized per mole of CO2 released. The MEA+PZ blend achieved sub-minute response times across all steps and the highest cumulative uptake, while maintaining high capture as the Load increased. Lag times were reduced by 55–67% relative to MEA and by approximately 25% relative to PZ. Amino-acid solutions exhibited longer lags and lower uptake consistent with higher viscosity and reduced free-amine availability. Energy analysis indicated that a disproportionate regeneration penalty did not offset the blend’s kinetic advantage. These findings suggest that hybrid amine systems offer robust operation under dynamic exhaust conditions, potentially enabling smaller columns or reduced circulation rates. Future work should examine long-duration cycling, promoter optimization, and integration with real-world duty cycles and control strategies.","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 3","pages":"99 - 115"},"PeriodicalIF":1.5,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147341930","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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Luminescent Properties of Aluminum Oxide Systems Containing Rare Earth Elements Obtained by Electrochemical Method 电化学方法研究含稀土氧化铝体系的发光性能

IF 1.5 4区化学

Doklady Physical Chemistry Pub Date : 2026-02-24 DOI: 10.1134/S0012501625600597

L. I. Kashfrazyeva, E. V. Petrova, A. S. Krupin, A. F. Dresvyannikov, Yu. G. Galyametdinov

{"title":"Luminescent Properties of Aluminum Oxide Systems Containing Rare Earth Elements Obtained by Electrochemical Method","authors":"L. I. Kashfrazyeva, E. V. Petrova, A. S. Krupin, A. F. Dresvyannikov, Yu. G. Galyametdinov","doi":"10.1134/S0012501625600597","DOIUrl":"10.1134/S0012501625600597","url":null,"abstract":"The study is devoted to the preparation and investigation of the luminescent properties of precursors of complex oxide systems containing rare earth elements obtained by electrochemical methods. The formation of precursors of oxide systems is based on the processes of anodic dissolution of aluminum in a chloride-containing electrolyte in the presence of Al(III), Zr(IV), Dy(III), and Nd(III) ions due to co-deposition by electrogenerated OH– ions. The synthesised dispersed aluminozirconium oxide systems with REEs demonstrate clearly expressed luminescent properties. All dispersed oxide systems, when excited by UV light at a wavelength of 250 nm, demonstrated luminescence in the UV and visible regions of the spectrum with maxima at wavelengths of 360, 380, and 700 nm. When comparing the spectra obtained for systems doped with rare earth oxides with the bands of the base system Al2O3–ZrO2, it was found that their character remained practically unchanged, but in the case of systems containing neodymium and dysprosium oxides, an increase in luminescence intensity (hypochromic effect) by 3.5–4.3 times was observed. In the system doped with dysprosium oxide, an increase in the peak shoulder in the 450–500 nm region was observed. Presumably, this is due to a change in the structure of the doped oxide systems compared to the base Al2O3–ZrO2 system. In the IR region of the spectrum, the neodymium-modified alumina system exhibits distinct luminescence peaks at wavelengths of 1070 and 1340 nm, corresponding to the 4F3/2→4IJ (J = 11/2, 13/2) transitions of the Nd3+ ion. In the case of a sample modified with dysprosium, luminescence similar to that of the base aluminozirconium oxide system is observed.","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"520 3","pages":"65 - 69"},"PeriodicalIF":1.5,"publicationDate":"2026-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147341934","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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