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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 1.1 4区 化学
Doklady Physical Chemistry Pub Date : 2024-01-10 DOI: 10.1134/S0012501623700124
G. A. Buzanov, G. D. Nipan
{"title":"Concentration Tetrahedron of the Li–Mn–Eu–O System","authors":"G. A. Buzanov,&nbsp;G. D. Nipan","doi":"10.1134/S0012501623700124","DOIUrl":"10.1134/S0012501623700124","url":null,"abstract":"<p>The isothermal concentration tetrahedron of the Li–Mn–Eu–O system was constructed for the first time by topological modeling based on fragmentary experimental data. The tetrahedron describes possible solid-state transformations in the system, which occur at a constant temperature with pressure varying. Thirty-two equilibria involving four crystalline phases were identified.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"513 2","pages":"201 - 204"},"PeriodicalIF":1.1,"publicationDate":"2024-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139507330","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
Computer Simulation of a Biphasic Catalytic Process in the Presence of Polymer Microgels 聚合物微凝胶存在下的双相催化过程的计算机模拟
IF 1.1 4区 化学
Doklady Physical Chemistry Pub Date : 2023-12-25 DOI: 10.1134/S0012501623600225
R. A. Gumerov, M. V. Anakhov, I. I. Potemkin
{"title":"Computer Simulation of a Biphasic Catalytic Process in the Presence of Polymer Microgels","authors":"R. A. Gumerov,&nbsp;M. V. Anakhov,&nbsp;I. I. Potemkin","doi":"10.1134/S0012501623600225","DOIUrl":"10.1134/S0012501623600225","url":null,"abstract":"<p>The reaction of a biphasic catalysis with microgels bearing catalytic groups adsorbed at liquid interface was simulated for the first time using dissipative particle dynamics. It was shown that the rate of the catalytic process increases with the degree of deformation of the polymer network, which depends on the fraction of the crosslinker and the solubility of the polymer in both phases. It was found that the highest reaction rate was observed when the microgel was soluble in both phases due to an increase in its porosity (in comparison with amphiphilic microgels) and in the water–microgel–oil contact area with a simultaneous decrease in the time for the reagents to reach the catalytic groups due to the flattening of the microgel. The results obtained can be useful for increasing the efficiency of a wide range of catalytic reactions of the type considered through the use of network-like macromolecules.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"512 1","pages":"141 - 147"},"PeriodicalIF":1.1,"publicationDate":"2023-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139056059","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
New Concepts of Colloid Chemistry: Nano-Adsorbent as a Solvent Component and Adsorption Protomicelle 胶体化学新概念：作为溶剂成分和吸附原核的纳米吸附剂
IF 1.1 4区 化学
Doklady Physical Chemistry Pub Date : 2023-12-25 DOI: 10.1134/S0012501623700100
A. I. Rusanov, T. G. Movchan, E. V. Plotnikova
{"title":"New Concepts of Colloid Chemistry: Nano-Adsorbent as a Solvent Component and Adsorption Protomicelle","authors":"A. I. Rusanov,&nbsp;T. G. Movchan,&nbsp;E. V. Plotnikova","doi":"10.1134/S0012501623700100","DOIUrl":"10.1134/S0012501623700100","url":null,"abstract":"<p>Large molecules of dyes or other substances can act as nano-adsorbents in aqueous surfactant solutions and, being coated with surfactant molecules, they resemble surfactant micelles with a solubilizate. These micelle-like particles were called protomicelles (or, more precisely, adsorption protomicelles, as in this paper). Their formation does not require a critical micelle concentration (CMC) and begins immediately when a surfactant is added to a solution. In this spectrophotometric study of Nile red (NR) in aqueous solutions of nonanoic acid (NOA), the first case where protomicelles were more important than micelles was demonstrated. It was shown that NR solubilization in both premicellar and micellar solutions proceeds through protomicelles rather than through NOA micelles. In the theoretical part of the paper, on the basis of the chemical potential of the nano-adsorbent, it was proved that the addition of a surfactant to a solution always increases the solubility of the nano-adsorbent. The dependence of adsorption on the curvature of the nano-adsorbent surface was considered, and it was shown that the adsorption equations for flat surfaces are applicable to curved surfaces with high accuracy.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"512 1","pages":"135 - 140"},"PeriodicalIF":1.1,"publicationDate":"2023-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139056072","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
Nonequilibrium Nuclear Spin States of Ethylene during Acetylene Hydrogenation with Parahydrogen over Immobilized Iridium Complexes 固定化铱络合物在乙炔与对氢氢化过程中乙烯的非平衡核自旋态
IF 1.1 4区 化学
Doklady Physical Chemistry Pub Date : 2023-12-25 DOI: 10.1134/S0012501623600237
I. V. Skovpin, S. V. Sviyazov, D. B. Burueva, L. M. Kovtunova, A. V. Nartova, R. I. Kvon,  V. I. Bukhtiyarov,  I. V. Koptyug
{"title":"Nonequilibrium Nuclear Spin States of Ethylene during Acetylene Hydrogenation with Parahydrogen over Immobilized Iridium Complexes","authors":"I. V. Skovpin,&nbsp;S. V. Sviyazov,&nbsp;D. B. Burueva,&nbsp;L. M. Kovtunova,&nbsp;A. V. Nartova,&nbsp;R. I. Kvon,&nbsp; V. I. Bukhtiyarov,&nbsp; I. V. Koptyug","doi":"10.1134/S0012501623600237","DOIUrl":"10.1134/S0012501623600237","url":null,"abstract":"<p>Immobilized rhodium and iridium complexes have been prepared and characterized by X-ray photoelectron spectroscopy. For the first time, hyperpolarized <sup>13</sup>C-ethylene was detected directly in the gas phase during acetylene hydrogenation with parahydrogen over immobilized iridium complexes. The line shape of polarized <sup>13</sup>С‑ethylene unambiguously indicates that the hydrogen addition to the triple bond of acetylene over immobilized iridium complexes proceeds stereoselectively via <i>syn</i>-addition. It has been shown that the selective acetylene hydrogenation with parahydrogen over immobilized iridium complexes is an efficient chemical method for enriching the nuclear spin isomers of ethylene.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"512 2","pages":"149 - 157"},"PeriodicalIF":1.1,"publicationDate":"2023-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139055822","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
Kinetics of Esterification of Ammonium Lactate with n-Butanol 乳酸铵与正丁醇酯化反应动力学
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2023-10-07 DOI: 10.1134/S0012501623600171
V. P. Meshalkin, M. R. Kozlovskii, R. A. Kozlovskii, I. A. Kozlovskii, Ya. A. Ibatov, M. S. Voronov
{"title":"Kinetics of Esterification of Ammonium Lactate with n-Butanol","authors":"V. P. Meshalkin,&nbsp;M. R. Kozlovskii,&nbsp;R. A. Kozlovskii,&nbsp;I. A. Kozlovskii,&nbsp;Ya. A. Ibatov,&nbsp;M. S. Voronov","doi":"10.1134/S0012501623600171","DOIUrl":"10.1134/S0012501623600171","url":null,"abstract":"<p>The kinetics of butyl lactate production by the interaction of ammonium lactate with <i>n</i>-butanol in the presence of water in the temperature range of 130–170°C in a closed system was studied for the first time as one of the stages of a new integrated technology for the production of lactic acid and polylactide. Also for the first time, a reaction scheme and kinetic model of ammonium lactate esterification with <i>n</i>-butanol were proposed, taking into account the side formation of lactamide and the acid catalysis of esterification by lactic acid. The developed kinetic model can be used for mathematical modeling of a reactor for the synthesis of butyl lactate.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"511 1","pages":"117 - 123"},"PeriodicalIF":0.9,"publicationDate":"2023-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41088488","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
Insight into Corrosion Inhibition Efficiency of Imidazole-Based Molecules: A Quantum Chemical Study 咪唑类分子缓蚀性能的量子化学研究
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2023-10-07 DOI: 10.1134/S0012501623600043
Dyari M. Mamad, Hazhar H. Rasul, Awat H. Awla, Rebaz A. Omer
{"title":"Insight into Corrosion Inhibition Efficiency of Imidazole-Based Molecules: A Quantum Chemical Study","authors":"Dyari M. Mamad,&nbsp;Hazhar H. Rasul,&nbsp;Awat H. Awla,&nbsp;Rebaz A. Omer","doi":"10.1134/S0012501623600043","DOIUrl":"10.1134/S0012501623600043","url":null,"abstract":"<p>Quantum chemical calculations utilizing DFT at 6-311++G(d,p) basis set in gaseous and aqueous phases for protonated and non-protonated species were conducted. To evaluate corrosion inhibition efficiency, four compounds, namely 4-methyl-5-hydroxymethylimidazole (MHI), benzimidazole (BI), 2‑amino BI (ABI), 2-hydroxymethyl-BI (HMB), imidazole (I), 2-methyl BI (MBI), 5-methyl-imidazole (MI), and 4-(1<i>H</i>-imidazol-1-yl) phenol (PHEN) were compared. Several considered chemical parameters were calculated such as HOMO, LUMO, <span>({{Delta }}{{E}_{g}})</span>, dipole moment, ionization energy, electron affinity, hardness (<span>(eta )</span>), softness (<span>(sigma )</span>), electrophilicity, nucleophilicity, electron transfer (<span>({{Delta }}N)</span>), and back-donation energy (Δ<i>E</i><sub>b-d</sub>). Using a molecular dynamic modeling method, the adsorption behaviors of the researched chemicals on the Fe (1 1 0) surface were examined. The corrosion inhibition efficiency ranking followed the order PHEN &gt; MBI &gt; ABI &gt; MHBI &gt; BI &gt; MHI &gt; MI &gt; I. It should be observed that the study’s findings are in strong accord with previously published findings on experimental inhibition efficiency.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"511 2","pages":"125 - 133"},"PeriodicalIF":0.9,"publicationDate":"2023-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41088627","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
State Diagram of the ZrO2–SiO2–Al2O3 System with Visualization by Computer 3D-Model and Calculation Using the NUCLEA Database ZrO2–SiO2–Al2O3系统的状态图，通过计算机三维模型进行可视化，并使用核能数据库进行计算
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2023-10-07 DOI: 10.1134/S0012501623600079
V. P. Vorob’eva, A. E. Zelenaya, V. I. Lutsyk, V. A. Vorozhtcov, V. I. Almjashev,  V. L. Stolyarova
{"title":"State Diagram of the ZrO2–SiO2–Al2O3 System with Visualization by Computer 3D-Model and Calculation Using the NUCLEA Database","authors":"V. P. Vorob’eva,&nbsp;A. E. Zelenaya,&nbsp;V. I. Lutsyk,&nbsp;V. A. Vorozhtcov,&nbsp;V. I. Almjashev,&nbsp; V. L. Stolyarova","doi":"10.1134/S0012501623600079","DOIUrl":"10.1134/S0012501623600079","url":null,"abstract":"<p>A computer 3D-model was presented for the isobaric phase diagram of the ZrO<sub>2</sub>–SiO<sub>2</sub>–Al<sub>2</sub>O<sub>3</sub> system with the formation of the ZrSiO<sub>4</sub> and Al<sub>6</sub>Si<sub>2</sub>O<sub>13</sub> compounds. Its geometric structure was derived through the sequential construction of a scheme of phase reactions, including all polymorphic transitions in the subsolidus and the rearrangement of the interaction of binary compounds, as well as zirconium and aluminum oxides; its transformation into a scheme of uni- and invariant states in the tabular and graphical (3D) forms; and the construction of a prototype and its transformation into a spatial model of the phase diagram of the real ZrO<sub>2</sub>–SiO<sub>2</sub>–Al<sub>2</sub>O<sub>3</sub> system. Features of the iso- and polythermal sections of the phase diagram of the considered system, which were calculated using the thermodynamic NUCLEA database, were discussed in comparison with the sections of the obtained 3D-model.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"511 1","pages":"107 - 116"},"PeriodicalIF":0.9,"publicationDate":"2023-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41088487","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 Intramolecular Donor-Acceptor Interactions on the Radiolysis of Organic Compounds: Effects in Acetylacetone 分子内供体-受体相互作用对有机化合物辐射分解的影响:对乙酰丙酮的影响
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2023-08-11 DOI: 10.1134/S0012501622600188
S. I. Vlasov, A. V. Ponomarev,  B. G. Ershov
{"title":"Effect of Intramolecular Donor-Acceptor Interactions on the Radiolysis of Organic Compounds: Effects in Acetylacetone","authors":"S. I. Vlasov,&nbsp;A. V. Ponomarev,&nbsp; B. G. Ershov","doi":"10.1134/S0012501622600188","DOIUrl":"10.1134/S0012501622600188","url":null,"abstract":"<p>It has been shown for acetylacetone as an example that the intramolecular hydrogen bond significantly affects the radiolytic transformations of organic compounds by suppressing the proton transfer from the primary radical cation to the molecule and also by promoting cleavage of the C–OH bond in the enol form. Due to these effects, the major heavy product of radiolysis at 295 K is 4-oxopent-2-en-2-yl acetate. Under boiling conditions (413 K), hydrogen bonds are cleaved, resulting in the predominant formation of 4-hydroxy-2-pentanone, which is not detected at 295 K.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"510 2","pages":"91 - 94"},"PeriodicalIF":0.9,"publicationDate":"2023-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4442536","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
Preparation of a New Hard-Elastic Polymeric Material Based on Ultra-High-Molecular-Weight Polyethylene 基于超高分子量聚乙烯的新型硬弹性高分子材料的制备
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2023-08-11 DOI: 10.1134/S0012501623600067
O. V. Arzhakova, A. Yu. Yarysheva, A. I. Nazarov, A. A. Dolgova,  A. L. Volynskii
{"title":"Preparation of a New Hard-Elastic Polymeric Material Based on Ultra-High-Molecular-Weight Polyethylene","authors":"O. V. Arzhakova,&nbsp;A. Yu. Yarysheva,&nbsp;A. I. Nazarov,&nbsp;A. A. Dolgova,&nbsp; A. L. Volynskii","doi":"10.1134/S0012501623600067","DOIUrl":"10.1134/S0012501623600067","url":null,"abstract":"<p>A novel approach to the preparation of a hard-elastic polymeric material based on ultra-high-molecular-weight polyethylene using the strategy of crazing of polymers was proposed. This approach comprises the process of deformation of the pristine films of ultra-high-molecular-weight polyethylene via the environmental intercrystallite crazing mechanism and the subsequent low-temperature spontaneous strain recovery upon stress relaxation. As a result, the material acquires new properties typical of hard-elastic materials: restoration of the porous structure with pore sizes in the nanometer range (less than 10 nm) after the secondary deformation in air up to ~20 vol %, high reversibility of deformation (50–85%), and the effect of opening and closing of pores under cyclic loading. The mechanism of this phenomenon was proposed, and the fields of practical applications of this kind of mechanosensitive material were indicated.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"510 2","pages":"100 - 105"},"PeriodicalIF":0.9,"publicationDate":"2023-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4749087","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
Efficient Approach to the Preparation of Flame-Retardant Nanocomposite Polymeric Materials Based on High Density Polyethylene and Magnesium Hydroxide 高密度聚乙烯-氢氧化镁纳米复合阻燃高分子材料的高效制备方法
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2023-08-11 DOI: 10.1134/S0012501623600055
O. V. Arzhakova, A. A. Dolgova, A. Yu. Kopnov, A. Yu. Yarysheva,  A. L. Volynskii
{"title":"Efficient Approach to the Preparation of Flame-Retardant Nanocomposite Polymeric Materials Based on High Density Polyethylene and Magnesium Hydroxide","authors":"O. V. Arzhakova,&nbsp;A. A. Dolgova,&nbsp;A. Yu. Kopnov,&nbsp;A. Yu. Yarysheva,&nbsp; A. L. Volynskii","doi":"10.1134/S0012501623600055","DOIUrl":"10.1134/S0012501623600055","url":null,"abstract":"<p>A novel approach to the development of nanocomposite materials based on high-density polyethylene and an inorganic flame retardant, magnesium hydroxide, via the fundamental strategy of environmental crazing of polymers has been advanced. Efficient methods for incorporation of magnesium nitrate as a precursor into mesoporous polymeric matrices have been proposed, and optimal conditions providing high-conversion in situ hydrolysis of magnesium salt to magnesium hydroxide within the confined space of mesopores of polymeric matrixes have been found. As a result of in situ hydrolysis, spherical or needle-shaped magnesium hydroxide nanoparticles are found to be uniformly distributed within the volume of the high-density polyethylene matrix. The obtained nanocomposite polymeric materials with a low content of magnesium hydroxide nanoparticles (up to 30 wt %) are characterized by reduced flammability and mechanical characteristics comparable to those of the initial polymer.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"510 2","pages":"95 - 99"},"PeriodicalIF":0.9,"publicationDate":"2023-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4442542","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: 1
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