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Self-Assembling Polymer Nanocomposites Based on Symmetric Diblock Copolymers: Mesoscopic Modeling 基于对称双嵌段共聚物的自组装聚合物纳米复合材料:介观模拟
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2023-01-30 DOI: 10.1134/S0012501622600152
P. V. Komarov, M. D. Malyshev, P. G. Khalatur,  A. R. Khokhlov
{"title":"Self-Assembling Polymer Nanocomposites Based on Symmetric Diblock Copolymers: Mesoscopic Modeling","authors":"P. V. Komarov,&nbsp;M. D. Malyshev,&nbsp;P. G. Khalatur,&nbsp; A. R. Khokhlov","doi":"10.1134/S0012501622600152","DOIUrl":"10.1134/S0012501622600152","url":null,"abstract":"<p>A polymer nanocomposite based on a symmetrical AB diblock copolymer filled with planar nanoparticles (NPs) has been studied by the dissipative particle dynamics method. The developed model predicts that NPs can reduce the threshold of thermodynamic incompatibility of blocks A and B, above which microphase separation of the polymer matrix occurs to give a lamellar phase. Depending on the features of the polymer/NP interaction, two types of stable orientations of the NP plane are formed: along and across the lamellar domains. This effect can be used to control the distribution of NPs in multiphase polymeric materials.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"504 2","pages":"84 - 88"},"PeriodicalIF":0.9,"publicationDate":"2023-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5148452","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
Neural Network Prediction of Interatomic Interaction in Multielement Substances and High-Entropy Alloys: A Review 多元素物质和高熵合金中原子相互作用的神经网络预测研究进展
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2022-11-02 DOI: 10.1134/S0012501622700026
A. A. Mirzoev, B. R. Gelchinski,  A. A. Rempel
{"title":"Neural Network Prediction of Interatomic Interaction in Multielement Substances and High-Entropy Alloys: A Review","authors":"A. A. Mirzoev,&nbsp;B. R. Gelchinski,&nbsp; A. A. Rempel","doi":"10.1134/S0012501622700026","DOIUrl":"10.1134/S0012501622700026","url":null,"abstract":"<p>One of the most exciting tools that have entered the arsenal of modern science and technology in recent years is machine learning, which can efficiently solve problems of approximation of multidimensional functions. There is a rapid growth in the development and application of machine learning in physics and chemistry. This review is devoted to the possibilities of predicting interatomic interactions in multielement substances and high-entropy alloys using artificial intelligence based on neural networks and their active machine learning, which provides a comprehensive overview and analysis of recent research on this topic. The relevance of this direction is due to that the prediction of the structure and properties of materials by means of atomistic quantum mechanical modeling based on density functional theory (DFT) is difficult in many cases because of the rapid increase in computational costs with increasing size in accordance with the size of the object. Machine learning methods make it possible to reproduce real interparticle interaction potentials of the system using the available DFT calculations, and then, on their basis, to model the required properties by the molecular dynamics method on a multiply increased spatiotemporal scale. As a starting point, we introduce machine learning principles, algorithms, descriptors, and databases in materials science. The design of the potential energy surface and interatomic interaction potentials in solid solutions, high-entropy alloys, high-entropy metal compounds with carbon, nitrogen, and oxygen, as well as in bulk amorphous materials, is described.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"504 1","pages":"51 - 77"},"PeriodicalIF":0.9,"publicationDate":"2022-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4100168","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: 2
Transformations of Imidazolium Ionic Liquids under the Influence of 60Co Gamma Radiation 60Co γ辐射影响下咪唑类离子液体的转化
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2022-06-20 DOI: 10.1134/S0012501622040017
N. P. Tarasova, A. A. Zanin, E. G. Krivoborodov
{"title":"Transformations of Imidazolium Ionic Liquids under the Influence of 60Co Gamma Radiation","authors":"N. P. Tarasova,&nbsp;A. A. Zanin,&nbsp;E. G. Krivoborodov","doi":"10.1134/S0012501622040017","DOIUrl":"10.1134/S0012501622040017","url":null,"abstract":"<p>The comparative stability of ionic liquids containing alkyl-substituted imidazolium and phosphonium cations on exposure to gamma radiation (<sup>60</sup>Co source) under the same conditions has been studied for the first time. It has been shown that when exposed to <sup>60</sup>Co gamma radiation (an absorbed dose of up to 550 kGy) in the presence of air oxygen, phosphonium and imidazolium ionic liquids exhibit high radiolytic stability. Under these conditions, the yield of radiolytic products is no more than 1 wt %. At the same time, in contrast to phosphonium ionic liquids, imidazolium ionic liquids undergo radiolytic staining at absorbed doses in the range studied. Based on IR, UV, and <sup>1</sup>H NMR spectroscopy and known literature data, an assumption has been made about the most probable mechanisms of transformation of imidazolium cations of an ionic liquid under the influence of gamma radiation.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"503 2","pages":"39 - 44"},"PeriodicalIF":0.9,"publicationDate":"2022-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4794529","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
Synthesis and Hydrodynamic Behavior of Poly(methacryloylamino galactose) Macromolecules 聚甲基丙烯氨基半乳糖大分子的合成及其水动力学行为
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2022-06-20 DOI: 10.1134/S0012501622030022
O. N. Zhuravskaya, O. A. Dommes, O. V. Okatova,  E. F. Panarin, G. M. Pavlov
{"title":"Synthesis and Hydrodynamic Behavior of Poly(methacryloylamino galactose) Macromolecules","authors":"O. N. Zhuravskaya,&nbsp;O. A. Dommes,&nbsp;O. V. Okatova,&nbsp; E. F. Panarin,&nbsp;G. M. Pavlov","doi":"10.1134/S0012501622030022","DOIUrl":"10.1134/S0012501622030022","url":null,"abstract":"<p>Poly(methacryloylamino galactose) has been synthesized by a modified method, which enables one to increase the yield of the polymer substance. Samples and fractions have been studied by molecular hydrodynamics methods. Molecular masses, scaling relations, and data on equilibrium rigidity of macromolecules have been estimated from the hydrodynamic characteristics.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"503 1","pages":"35 - 38"},"PeriodicalIF":0.9,"publicationDate":"2022-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4799409","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
Properties of Solutions of Amphiphilic Diblock and Random Copolymers of 2-Perfluorohexylethyl Methacrylate and 2-Hydroxyethyl Methacrylate and Coatings Based on Them 2-全氟己基甲基丙烯酸乙酯和2-甲基丙烯酸羟乙酯两亲性双嵌段和无规共聚物溶液的性质及其涂料
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2022-06-20 DOI: 10.1134/S0012501622030010
I. V. Blagodatskikh, O. V. Vyshivannaya, K. E. Chekurov, A. I. Barabanova,  A. R. Khokhlov
{"title":"Properties of Solutions of Amphiphilic Diblock and Random Copolymers of 2-Perfluorohexylethyl Methacrylate and 2-Hydroxyethyl Methacrylate and Coatings Based on Them","authors":"I. V. Blagodatskikh,&nbsp;O. V. Vyshivannaya,&nbsp;K. E. Chekurov,&nbsp;A. I. Barabanova,&nbsp; A. R. Khokhlov","doi":"10.1134/S0012501622030010","DOIUrl":"10.1134/S0012501622030010","url":null,"abstract":"<p>The study addresses the relationship between the structure of solutions of amphiphilic diblock and random copolymers of 2-(perfluorohexyl)ethyl methacrylate and 2-hydroxyethyl methacrylate in mixed solvents and water contact angles of the surfaces treated with these solutions. For the first time, the solubility and the structuring of homo- and copolymers in mixed solvents were studied and the regions of molecular solubility and microphase and macrophase separation were determined by light scattering techniques. The structure of thin films formed from various solutions was characterized by transmission electron microscopy.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"503 1","pages":"29 - 34"},"PeriodicalIF":0.9,"publicationDate":"2022-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4794531","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
Ionic and Phase Compositions of Y2.5Ce0.5Fe2.5Ga2.5O12 Ferrogarnet Powder Produced by Gel Combustion 凝胶燃烧制备Y2.5Ce0.5Fe2.5Ga2.5O12石榴铁粉末的离子和物相组成
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2022-06-20 DOI: 10.1134/S0012501622040029
Yu. A. Teterin, M. N. Smirnova, K. I. Maslakov, A. Yu. Teterin, M. A. Kop’eva, G. E. Nikiforova, V. A. Ketsko
{"title":"Ionic and Phase Compositions of Y2.5Ce0.5Fe2.5Ga2.5O12 Ferrogarnet Powder Produced by Gel Combustion","authors":"Yu. A. Teterin,&nbsp;M. N. Smirnova,&nbsp;K. I. Maslakov,&nbsp;A. Yu. Teterin,&nbsp;M. A. Kop’eva,&nbsp;G. E. Nikiforova,&nbsp;V. A. Ketsko","doi":"10.1134/S0012501622040029","DOIUrl":"10.1134/S0012501622040029","url":null,"abstract":"<p>The ionic and phase compositions of Y<sub>2.5</sub>Ce<sub>0.5</sub>Fe<sub>2.5</sub>Ga<sub>2.5</sub>O<sub>12</sub> ferrogarnet samples obtained by gel combustion with subsequent vacuum annealing were studied for the first time by X-ray photoelectron spectroscopy and X-ray powder diffraction analysis. The X-ray powder diffraction data confirmed the phase homogeneity of Y<sub>2.5</sub>Ce<sub>0.5</sub>Fe<sub>2.5</sub>Ga<sub>2.5</sub>O<sub>12</sub> and the absence of a cerium dioxide impurity. At the same time, on the surface of Y<sub>2.5</sub>Ce<sub>0.5</sub>Fe<sub>2.5</sub>Ga<sub>2.5</sub>O<sub>12</sub> particles, along with Ce<sup>3+</sup>, there are Ce<sup>4+</sup> ions.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"503 2","pages":"45 - 49"},"PeriodicalIF":0.9,"publicationDate":"2022-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5093198","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 Temperature on the Electrorheological Behavior of Porous Chitosan Particles in Polydimethylsiloxane 温度对多孔壳聚糖颗粒在聚二甲基硅氧烷中电流变行为的影响
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2022-04-22 DOI: 10.1134/S0012501622020026
V. V. Kovaleva, N. M. Kuznetsov, A. Yu. Vdovichenko, Y. D. Zagoskin, T. E. Grigoriev,  S. N. Chvalun
{"title":"Effect of Temperature on the Electrorheological Behavior of Porous Chitosan Particles in Polydimethylsiloxane","authors":"V. V. Kovaleva,&nbsp;N. M. Kuznetsov,&nbsp;A. Yu. Vdovichenko,&nbsp;Y. D. Zagoskin,&nbsp;T. E. Grigoriev,&nbsp; S. N. Chvalun","doi":"10.1134/S0012501622020026","DOIUrl":"10.1134/S0012501622020026","url":null,"abstract":"<p>The rheological behavior of a 1 wt % suspension of highly porous chitosan particles in polydimethylsiloxane in a high electric field has been studied as a function of temperature. The static and dynamic yield stress in an electric field were found to slightly change with a change in shape of the flow curves. The effective response of the electrorheological fluid decreases with increasing temperature. There is a correlation between the electrophysical characteristics of the suspension and its rheological behavior.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"502 2","pages":"23 - 27"},"PeriodicalIF":0.9,"publicationDate":"2022-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5146304","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: 2
Effect of Titanium Doping of Lithium-Rich Cathode Materials 钛掺杂对富锂正极材料的影响
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2022-04-22 DOI: 10.1134/S0012501622010031
L. S. Pechen, E. V. Makhonina, A. E. Medvedeva, Yu. A. Politov,  I. L. Eremenko
{"title":"Effect of Titanium Doping of Lithium-Rich Cathode Materials","authors":"L. S. Pechen,&nbsp;E. V. Makhonina,&nbsp;A. E. Medvedeva,&nbsp;Yu. A. Politov,&nbsp; I. L. Eremenko","doi":"10.1134/S0012501622010031","DOIUrl":"10.1134/S0012501622010031","url":null,"abstract":"<p>The influence of Ti doping on the functional properties of the lithium-rich Li<sub>1.2</sub>(Mn<sub>0.67</sub>Ni<sub>0.17</sub>Co<sub>0.15</sub>Ti<sub>0.02</sub>)<sub>0.8</sub>O<sub>2</sub> cathode material for lithium-ion batteries was studied. The oxide was synthesized by co-precipitation of the appropriate carbonate precursor followed by a solid-state reaction. Doping 2 at % titanium in the transition metal sites increased the material energy and improved its cycling performance. Evidence in favor of positive doping effect on the kinetics of the processes occurring in the cathode material during cycling was obtained.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"502 1","pages":"7 - 10"},"PeriodicalIF":0.9,"publicationDate":"2022-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5146313","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: 2
High-Frequency Electron Transport under Pulsed Mechanical Action on Polypropylene–Graphene Nanoplates Composite 脉冲机械作用下聚丙烯-石墨烯纳米板复合材料的高频电子输运
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2022-04-22 DOI: 10.1134/S0012501622020014
A. I. Aleksandrov, V. G. Shevchenko, A. N. Klyamkina, P. M. Nedorezova,  A. N. Ozerin
{"title":"High-Frequency Electron Transport under Pulsed Mechanical Action on Polypropylene–Graphene Nanoplates Composite","authors":"A. I. Aleksandrov,&nbsp;V. G. Shevchenko,&nbsp;A. N. Klyamkina,&nbsp;P. M. Nedorezova,&nbsp; A. N. Ozerin","doi":"10.1134/S0012501622020014","DOIUrl":"10.1134/S0012501622020014","url":null,"abstract":"<p>A phenomenon of change in the frequency of a mechanically activated current was detected for the first time. This phenomenon consists in the fact that electric current pulses produced by a rheological explosion differ in frequency characteristics between a polypropylene‑graphene nanoplates composite and the matrix polymer (polypropylene). It was shown that the Fourier transforms of the current signals from the composite according to the Havriliak–Negami model for the experimental frequency dependence of conductivity agree well with the results of the calculation using the Drude model for multilayer graphene.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"502 2","pages":"19 - 22"},"PeriodicalIF":0.9,"publicationDate":"2022-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5146301","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
Thermodynamic Functions of Europium Hafnate at 0–1300 K and Schottky Anomaly 0-1300 K的铪热力函数与Schottky异常
IF 0.9 4区 化学
Doklady Physical Chemistry Pub Date : 2022-04-22 DOI: 10.1134/S001250162201002X
A. V. Guskov, P. G. Gagarin, V. N. Guskov, A. V. Tyurin, K. S. Gavrichev
{"title":"Thermodynamic Functions of Europium Hafnate at 0–1300 K and Schottky Anomaly","authors":"A. V. Guskov,&nbsp;P. G. Gagarin,&nbsp;V. N. Guskov,&nbsp;A. V. Tyurin,&nbsp;K. S. Gavrichev","doi":"10.1134/S001250162201002X","DOIUrl":"10.1134/S001250162201002X","url":null,"abstract":"<p>The molar heat capacity of europium hafnate at low temperatures (4–345 K) was determined for the first time. The contribution of the Schottky anomaly to the heat capacity was estimated and thermodynamic functions in the range of 0–1300 K were calculated.</p>","PeriodicalId":532,"journal":{"name":"Doklady Physical Chemistry","volume":"502 1","pages":"1 - 6"},"PeriodicalIF":0.9,"publicationDate":"2022-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"5146305","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
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