Doklady Physical Chemistry最新文献

Effect of CTAB Micellar Medium on Cu(II) Catalyzed L-Leucine Oxidation by Hexacyanoferrate(III) CTAB 微胶囊介质对六氰铁酸铜（III）催化 L-亮氨酸氧化作用的影响

IF 0.9 4区化学

Doklady Physical Chemistry Pub Date : 2024-04-13 DOI: 10.1134/s0012501623600201

Abhishek Srivastava, Neetu Srivastava, Rajeev Kumar Dohare, Krishna Srivastava, Ruchi Singh

{"title":"Effect of CTAB Micellar Medium on Cu(II) Catalyzed L-Leucine Oxidation by Hexacyanoferrate(III)","authors":"Abhishek Srivastava, Neetu Srivastava, Rajeev Kumar Dohare, Krishna Srivastava, Ruchi Singh","doi":"10.1134/s0012501623600201","DOIUrl":"https://doi.org/10.1134/s0012501623600201","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>The proposed study aimed to explore the kinetics of L-leucine (Leu) oxidation in a micellar media of cetyltrimethylammonium bromide (CTAB) by hexacyanoferrate(III) {HCF(III)}. The reduction in absorbance at 420 nm, which is indicative of the concentration of HCF(III), was measured to determine the reaction rate. Applying the pseudo-first-order state, The reaction’s progression was analyzed as an indicator of [HCF(III)], temperature, [Leu], [Cu(II)], [CTAB], ionic strength, and [OH–]. The findings indicate that the [CTAB] is the crucial factor that significantly affects the rate of the reaction. The HCF(III) undergoes a 2 : 1 stoichiometric interaction with Leu and has a first-order reliance on [HCF(III)]. The observed reaction exhibits fractional-first-order kinetics with regards to [Leu], [OH–], and Cu(II), within the range of concentrations investigated. The observed linear augmentation in reaction rate upon electrolyte’s introduction is suggestive of a positive salt effect. The inclusion of CTAB substantially enhances the catalytic activity of the process. After reaching its maximum rate, the reaction exhibits a very steady behavior even when the [CTAB] is further increased. The observed decrease in CTAB CMC could potentially be attributed to the diminished electrostatic repulsion among the cationic surfactant head groups, which is caused by the anionic [Cu(OH)4]2–, OH–, and HCF(III) species.","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2024-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140585716","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

Prediction of Mechanical Properties of High-Entropy Carbide (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)C with the Use of Machine Learning Potential 利用机器学习潜能预测高熵硬质合金（Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2）C 的力学性能

IF 0.9 4区化学

Doklady Physical Chemistry Pub Date : 2024-04-13 DOI: 10.1134/s0012501624600049

N. S. Pikalova, I. A. Balyakin, A. A. Yuryev, A. A. Rempel

{"title":"Prediction of Mechanical Properties of High-Entropy Carbide (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)C with the Use of Machine Learning Potential","authors":"N. S. Pikalova, I. A. Balyakin, A. A. Yuryev, A. A. Rempel","doi":"10.1134/s0012501624600049","DOIUrl":"https://doi.org/10.1134/s0012501624600049","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>The six-component high-entropy carbide (HEC) (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)C has been studied. The electronic structure was calculated using the ab initio VASP package for a 512-atom supercell constructed with the use of special quasi-random structures. The artificial neural network potential (ANN potential) was obtained by deep machine learning. The quality of the ANN potential was estimated by standard deviations of energies, forces, and virials. The generated ANN potential was used in the LAMMPS classical molecular dynamics software to analyze both the defect-free model of the alloy comprising 4096 atoms and, for the first time, the model of the polycrystalline HEC composed of 4603 atoms. Simulation of uniaxial cell tension was carried out, and elastic coefficients, bulk modulus, elastic modulus, and Poisson’s ratio were determined. The obtained values are in good agreement with experimental and calculated data, which indicates a good predictive ability of the generated ANN potential.","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2024-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140585535","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

Effect of the Solvent Nature on the Biological Activity of Gold-Containing Systems 溶剂性质对含金体系生物活性的影响

IF 0.9 4区化学

Doklady Physical Chemistry Pub Date : 2024-03-28 DOI: 10.1134/s0012501624600025

A. A. Voronova, A. V. Naumkin, A. Yu. Pereyaslavtsev, T. Batsalova, B. Dzhambazov, A. Yu. Vasil’kov

引用次数: 0

Quantization of Electrical Conductance in Layered Zr/ZrO2/Au Memristive Structures 层状 Zr/ZrO2/Au 膜结构中电导的定量化

IF 0.9 4区化学

Doklady Physical Chemistry Pub Date : 2024-02-28 DOI: 10.1134/s0012501623600262

A. S. Vokhmintsev, I. A. Petrenyov, R. V. Kamalov, M. S. Karabanalov, I. A. Weinstein, A. A. Rempel

引用次数: 0

A New Strategy for the Synthesis of Highly Active Catalysts Based on g-C3N4 for Photocatalytic Production of Hydrogen under Visible Light 基于 g-C3N4 的高活性催化剂的合成新策略，用于在可见光下光催化制氢

IF 0.9 4区化学

Doklady Physical Chemistry Pub Date : 2024-02-28 DOI: 10.1134/s0012501623700112

K. O. Potapenko, S. V. Cherepanova, E. A. Kozlova

{"title":"A New Strategy for the Synthesis of Highly Active Catalysts Based on g-C3N4 for Photocatalytic Production of Hydrogen under Visible Light","authors":"K. O. Potapenko, S. V. Cherepanova, E. A. Kozlova","doi":"10.1134/s0012501623700112","DOIUrl":"https://doi.org/10.1134/s0012501623700112","url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3>Materials based on graphite-like carbon nitride g‑C3N4 were synthesized by heat treatment of a mixture of melamine and urea, and the effect of synthesis conditions on the photocatalytic activity of the samples was studied at various melamine : urea ratios. Platinum (1 wt %) was deposited on the surface of the synthesized g‑C3N4 samples as a cocatalyst. The produced photocatalysts were characterized by X-ray powder diffraction analysis, diffuse reflectance UV-Vis spectroscopy, and low-temperature nitrogen adsorption. Photocatalytic activity was determined in the reaction of hydrogen evolution from an aqueous solution of triethanolamine (10 vol %) upon irradiation with visible light (λ = 425 nm). Optimal conditions for the synthesis of the photocatalyst 1% Pt/g-C3N4 were found, which was obtained by calcination of a mixture of melamine and urea (1 : 3) and ensured an H2 evolution rate of 5.0 mmol g–1 h–1 at an apparent quantum efficiency of 2.5%. The developed synthetic approach produces highly active catalysts because, during the synthesis, an intermediate supramolecular complex melamine–cyanuric acid is formed, which, upon further heating, is converted into g-C3N4 characterized by a high specific surface area exceeding 100 m2 g–1.","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.9,"publicationDate":"2024-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139988354","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

Phase Equilibria in the Li–Mn–Eu–O System 锂-锰-欧-氧体系中的相平衡

IF 0.9 4区化学

Doklady Physical Chemistry Pub Date : 2024-01-31 DOI: 10.1134/s0012501623700136

引用次数: 0

Information Entropy of Catalytic Reaction 催化反应的信息熵

IF 0.9 4区化学

Doklady Physical Chemistry Pub Date : 2024-01-31 DOI: 10.1134/s0012501623600365

A. D. Zimina, A. A. Tukhbatullina, D. Sh. Sabirov

引用次数: 0

Effect of pH on Supramolecular Assemblies in Fulvic Acid Solutions pH 值对富勒酸溶液中超分子组装的影响

IF 0.9 4区化学

Doklady Physical Chemistry Pub Date : 2024-01-20 DOI: 10.1134/s0012501623600316

G. N. Fedotov, S. A. Shoba, I. V. Gorepekin, O. A. Salimgareeva, A. I. Sukharev, T. A. Gracheva

引用次数: 0

Self-Propagating High-Temperature Synthesis of High-Entropy Carbides in the Gasless Thermal Explosion Mode 在无气热爆炸模式下自蔓延高温合成高熵碳化物

IF 0.9 4区化学

Doklady Physical Chemistry Pub Date : 2024-01-10 DOI: 10.1134/s001250162360033x

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Concentration Tetrahedron of the Li–Mn–Eu–O System 锂-锰-欧-氧体系的浓度四面体

IF 0.9 4区化学

Doklady Physical Chemistry Pub Date : 2024-01-10 DOI: 10.1134/s0012501623700124

G. A. Buzanov, G. D. Nipan

引用次数: 0