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Dielectric Mismatch Effects on Polyelectrolyte Solutions in Electrified Nanopores: Insights from Mean-Field Theory 电气化纳米孔中聚电解质溶液的介电失配效应:来自平均场理论的见解
IF 2.2 4区 化学
Polymer Science, Series C Pub Date : 2023-08-31 DOI: 10.1134/S1811238223700303
Yu. A. Budkov, N. N. Kalikin
{"title":"Dielectric Mismatch Effects on Polyelectrolyte Solutions in Electrified Nanopores: Insights from Mean-Field Theory","authors":"Yu. A. Budkov,&nbsp;N. N. Kalikin","doi":"10.1134/S1811238223700303","DOIUrl":"10.1134/S1811238223700303","url":null,"abstract":"<p>We utilize the self-consistent field theory to explore the mechanical and electrical properties of charged surfaces immersed in polyelectrolyte solutions that could be potentially useful for electrochemical applications. Our research focuses on how the dielectric heterogeneity of the solution could affect the disjoining pressure and differential capacitance of the electric double layer. Relying on the developed theoretical framework, based on the Noether’s theorem, we calculate the stress tensor, containing the term, arising from the conformational entropy of the polymer chains. With its help we compute the disjoining pressure in polyelectrolyte solution confined between two parallel charged surfaces and analyze its behavior as a function of separation between the surfaces for different values of dielectric mismatch parameter. We also calculate the differential capacitance of the electric double layer and discuss how dielectric heterogeneity of the polyelectrolyte solution influences its values.</p>","PeriodicalId":740,"journal":{"name":"Polymer Science, Series C","volume":"65 1","pages":"46 - 52"},"PeriodicalIF":2.2,"publicationDate":"2023-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89272053","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
Adsorption of Random Copolymer on a Chemically Heterogeneous Periodic Stripe-Patterned Surface 无序共聚物在化学非均相周期性条纹表面的吸附
IF 2.2 4区 化学
Polymer Science, Series C Pub Date : 2023-08-31 DOI: 10.1134/S1811238223700327
A. S. Ivanova, A. A. Polotsky
{"title":"Adsorption of Random Copolymer on a Chemically Heterogeneous Periodic Stripe-Patterned Surface","authors":"A. S. Ivanova,&nbsp;A. A. Polotsky","doi":"10.1134/S1811238223700327","DOIUrl":"10.1134/S1811238223700327","url":null,"abstract":"<p>The adsorption of a single random copolymer chain containing correlations in a sequence on the chemically heterogeneous periodic surface with the alternating striped texture is studied theoretically. The problem is solved within the framework of a partially directed walk polymer model in three dimensions using the generating functions approach and the annealed disorder approximation for averaging over the ensemble of random sequences of units in the copolymer. Dependences of the adsorption transition point on the composition of the random copolymer and the degree of correlation in the random sequence of units for various periodic surfaces are presented. It is shown that for compositionally symmetric and weakly symmetric surfaces there is the optimal composition of the random copolymer and the degree of correlation in the sequence of units, at which the inverse temperature corresponding to the adsorption transition point has a local minimum. In the case of the compositionally symmetric surface, the “optimal” random copolymer is also symmetric in composition. For surfaces with a pronounced composition asymmetry the best adsorbent is a homopolymer complementary to sites that prevail on the surface. The degree of asymmetry range, in which the dependence of the inverse transition temperature on the copolymer composition and the correlation parameter exhibits the local minimum, is fairly narrow.</p>","PeriodicalId":740,"journal":{"name":"Polymer Science, Series C","volume":"65 1","pages":"60 - 70"},"PeriodicalIF":2.2,"publicationDate":"2023-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73032119","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
Polytope 240-Based Rod Structures Made of Tetrahedral Atoms: Comparison with Structures Obtained Using a Modular Design Method 基于多面体240的四面体原子棒状结构:与采用模块化设计方法获得的结构的比较
IF 2.2 4区 化学
Polymer Science, Series C Pub Date : 2023-08-31 DOI: 10.1134/S1811238223700315
E. A. Zheligovskaya
{"title":"Polytope 240-Based Rod Structures Made of Tetrahedral Atoms: Comparison with Structures Obtained Using a Modular Design Method","authors":"E. A. Zheligovskaya","doi":"10.1134/S1811238223700315","DOIUrl":"10.1134/S1811238223700315","url":null,"abstract":"<p>Some rod structures consisting of tetrahedral atoms and differing in symmetry are considered. The structures are obtained as a stereographic projection of polytope 240 vertices into three-dimensional Euclidean space when the polytope rolls along a straight line belonging to this space. The axes of the rod structures are the projections of great circles of a three-dimensional sphere containing the polytope 240 vertices. It has been shown that the rod structures obtained earlier by modular design are topologically equivalent to those considered in this paper, but they have a changed symmetry. Three possible conformations following from the results of this work are presented for a C<sub><i>n</i></sub>H<sub>2<i>n</i></sub> hydrocarbon chain with close packing of atoms, conservation of the tetrahedral coordination of carbon atoms, and noncrystallographic symmetry.</p>","PeriodicalId":740,"journal":{"name":"Polymer Science, Series C","volume":"65 1","pages":"71 - 82"},"PeriodicalIF":2.2,"publicationDate":"2023-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90823106","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
Geometric Features of Structuring of Amphiphilic Macromolecules on the Surface of a Spherical Nanoparticle 球形纳米颗粒表面两亲性大分子结构的几何特征
IF 2.2 4区 化学
Polymer Science, Series C Pub Date : 2023-08-18 DOI: 10.1134/S1811238223700297
D. A. Mitkovskiy, A. A. Lazutin, A. S. Ushakova, A. L. Talis, V. V. Vasilevskaya
{"title":"Geometric Features of Structuring of Amphiphilic Macromolecules on the Surface of a Spherical Nanoparticle","authors":"D. A. Mitkovskiy,&nbsp;A. A. Lazutin,&nbsp;A. S. Ushakova,&nbsp;A. L. Talis,&nbsp;V. V. Vasilevskaya","doi":"10.1134/S1811238223700297","DOIUrl":"10.1134/S1811238223700297","url":null,"abstract":"<p>The self-assembly of amphiphilic homopolymers tightly grafted to the spherical nanoparticle and immersed in a selective solvent is studied by the computer experiment method. Conditions under which macromolecules form thin membrane-like layers surrounding the nanoparticle are determined. It is first shown that the emerging polymer structures may be approximated by complete embedded minimal surfaces satisfying the Weierstrass representation, namely, helicoid, catenoid, and Enneper and Costa surfaces. Mathematical constructions defining these minimal surfaces highlight a new type of ordering of polymer structures and determine its symmetry classification similar to crystal classification by Fedorov groups. Calculations for the two considered sets of parameters show that structures approximated by a helicoid are energetically more favorable than structures approximated by other minimal surfaces.</p>","PeriodicalId":740,"journal":{"name":"Polymer Science, Series C","volume":"65 1","pages":"3 - 10"},"PeriodicalIF":2.2,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89853581","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
History and Perspectives of Atomistic Simulation of Polysaccharides 多糖原子模拟的历史与展望
IF 2.2 4区 化学
Polymer Science, Series C Pub Date : 2023-08-18 DOI: 10.1134/S1811238223700285
V. I. Deshchenya, N. D. Kondratyuk
{"title":"History and Perspectives of Atomistic Simulation of Polysaccharides","authors":"V. I. Deshchenya,&nbsp;N. D. Kondratyuk","doi":"10.1134/S1811238223700285","DOIUrl":"10.1134/S1811238223700285","url":null,"abstract":"<p>The history and prospects for the development of interatomic interaction potentials for the simulation of molecular systems and, in particular, polysaccharides are presented. Popular families of potentials, such as CHARMM, GROMOS, AMBER, and OPLS, are considered. Problems that limit the applicability of these models to sugar monomers have been recognized, which are poor reproducibility of experimentally determined properties and hyperaggregation at low concentrations. The development vectors of this area are also considered: the modification of nonbonded interactions and the use of polarizable potentials. Applications of the atomistic simulation of polysaccharides in actual fundamental and industrial problems are demonstrated using the example of cellulose. Important computational works are presented that have made a significant contribution to the understanding of the structure and processes occurring in a cellulose crystal. In addition, an overview is given of the currently available time scales and characteristic sizes of systems for simulation in the GROMACS, LAMMPS, OpenMM, and AMBER packages for the sucrose solution model.</p>","PeriodicalId":740,"journal":{"name":"Polymer Science, Series C","volume":"65 1","pages":"83 - 100"},"PeriodicalIF":2.2,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89700573","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 Characteristics of Polymer Microgel Catalysts on the Efficiency of Interfacial Catalysis 聚合物微凝胶催化剂特性对界面催化效率的影响
IF 2.2 4区 化学
Polymer Science, Series C Pub Date : 2023-08-18 DOI: 10.1134/S1811238223700273
M. V. Anakhov, R. A. Gumerov, I. I. Potemkin
{"title":"Effect of Characteristics of Polymer Microgel Catalysts on the Efficiency of Interfacial Catalysis","authors":"M. V. Anakhov,&nbsp;R. A. Gumerov,&nbsp;I. I. Potemkin","doi":"10.1134/S1811238223700273","DOIUrl":"10.1134/S1811238223700273","url":null,"abstract":"<p>Effect of the architecture and composition of a hydrophilic microgel catalyst on the rate of interfacial catalytic reaction proceeding at the water/oil interface and involving reagents dissolved in opposite phases is studied using dissipative particle dynamics simulations. It is shown that a decrease in the crosslinking density of the microgel, the existence of a cavity in its architecture, an increase in its size, the incorporation the hydrophobic comonomers into a macromolecule, and a rise in the degree of solubility of a network macromolecule in oil contribute to acceleration of the catalytic reaction due to increase of the area of the water–oil–microgel contact and growth of the number of contacts between reagents and catalytic groups. However, in the case of amphiphilic microgels and microgels soluble in both phases, the acceleration of the reaction is restrained by a low rate of reagents diffusion and a rapid reduction in the concentration of reagents in the vicinity of catalytic sites.</p>","PeriodicalId":740,"journal":{"name":"Polymer Science, Series C","volume":"65 1","pages":"101 - 112"},"PeriodicalIF":2.2,"publicationDate":"2023-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77776225","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
One-Step Synthesis of Monosilicon-Substituted Norbornenes with Siloxane and Aryl Fragments and Their Polymerization 单硅取代降冰片烯与硅氧烷和芳基片段的一步合成及其聚合反应
IF 1.6 4区 化学
Polymer Science, Series C Pub Date : 2023-08-09 DOI: 10.1134/S1811238223700248
M. A. Guseva, P. P. Lezhnin, D. A. Alentiev, K. V. Zaitsev, M. V. Bermeshev
{"title":"One-Step Synthesis of Monosilicon-Substituted Norbornenes with Siloxane and Aryl Fragments and Their Polymerization","authors":"M. A. Guseva,&nbsp;P. P. Lezhnin,&nbsp;D. A. Alentiev,&nbsp;K. V. Zaitsev,&nbsp;M. V. Bermeshev","doi":"10.1134/S1811238223700248","DOIUrl":"10.1134/S1811238223700248","url":null,"abstract":"<p>Three monosilicon-substituted norbornene monomers with phenyl and siloxane groups at the silicon atom are synthesized by the one-step hydrosilylation of 2,5-norbornadiene. The proposed method allows the synthesis of monomers with a higher content of polymerization-reactive exo-isomer in products compared with similar adducts formed by the Diels‒Аlder reaction. The synthesized monomers show high reactivity in both metathesis polymerization and addition polymerization more sensitive to the substituent volume. Using these monomers two series of high molecular weight silicon-substituted polynorbornenes are prepared which are found to be glassy and thermally stable polymers.</p>","PeriodicalId":740,"journal":{"name":"Polymer Science, Series C","volume":"65 2","pages":"196 - 205"},"PeriodicalIF":1.6,"publicationDate":"2023-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73519135","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
Elasticity of Highly Entangled Polymer Networks and Gels: Review of Models and Theory of Nonaffine Deformations 高度纠缠的聚合物网络和凝胶的弹性:非仿射变形模型和理论综述
IF 2.2 4区 化学
Polymer Science, Series C Pub Date : 2023-08-09 DOI: 10.1134/S1811238223700236
S. V. Panyukov
{"title":"Elasticity of Highly Entangled Polymer Networks and Gels: Review of Models and Theory of Nonaffine Deformations","authors":"S. V. Panyukov","doi":"10.1134/S1811238223700236","DOIUrl":"10.1134/S1811238223700236","url":null,"abstract":"<p>The main models of phantom and topologically entangled polymer networks are surveyed. A theory of anisotropic and nonaffine deformation of both swollen and deswollen (with partial solvent removal) strongly entangled polymer networks in athermal and θ-solvents has been developed. It is shown that under weak anisotropic deformations of the deswollen network, the entanglement tube consists of fractal loopy globules. In a θ-solvent, slight deformations of the network lead to a decrease in the overlap of loopy globules without changing their sizes. Deformations of swollen networks, as well as strong deformations of deswollen networks, are described in terms of the slip-tube model. An effective Hamiltonian has been derived that determines the entropy of fractal loopy globules. Based on the Hamiltonian, it is shown that topological constraints can be described using the polymer–quantum diffusion analogy. The connection between topological and quantum entanglements is demonstrated.</p>","PeriodicalId":740,"journal":{"name":"Polymer Science, Series C","volume":"65 1","pages":"27 - 45"},"PeriodicalIF":2.2,"publicationDate":"2023-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73989859","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
Diblock Copolymer Melt in an Electric Field: Stability of the Homogeneous State in the Random Phase Approximation 电场中的双嵌段共聚物熔体:随机相近似下均匀态的稳定性
IF 2.2 4区 化学
Polymer Science, Series C Pub Date : 2023-08-09 DOI: 10.1134/S1811238223700212
Yuri A. Kriksin, Y. V. Kudryavtsev
{"title":"Diblock Copolymer Melt in an Electric Field: Stability of the Homogeneous State in the Random Phase Approximation","authors":"Yuri A. Kriksin, Y. V. Kudryavtsev","doi":"10.1134/S1811238223700212","DOIUrl":"https://doi.org/10.1134/S1811238223700212","url":null,"abstract":"","PeriodicalId":740,"journal":{"name":"Polymer Science, Series C","volume":"19 1","pages":"1-7"},"PeriodicalIF":2.2,"publicationDate":"2023-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80053608","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
Novel Approach to the Synthesis of Bithiophenesilane Dendrimers with Efficient Intramolecular Energy Transfer 合成具有高效分子内能量转移功能的噻吩硅烷树枝状聚合物的新方法
IF 1.6 4区 化学
Polymer Science, Series C Pub Date : 2023-08-09 DOI: 10.1134/S1811238223700261
M. S. Skorotetskii, O. V. Borshchev, E. A. Kleimyuk, E. A. Svidchenko, N. M. Surin, S. A. Ponomarenko
{"title":"Novel Approach to the Synthesis of Bithiophenesilane Dendrimers with Efficient Intramolecular Energy Transfer","authors":"M. S. Skorotetskii,&nbsp;O. V. Borshchev,&nbsp;E. A. Kleimyuk,&nbsp;E. A. Svidchenko,&nbsp;N. M. Surin,&nbsp;S. A. Ponomarenko","doi":"10.1134/S1811238223700261","DOIUrl":"10.1134/S1811238223700261","url":null,"abstract":"<p>A synthetic scheme allowing the preparation of nanostructured organosilicon luminophores of branched or dendritic structure with up to 18 bithiophenesilane donor fragments and one central acceptor fragment has been elaborated. This universal scheme has been successfully upscaled to 20 g of the product, and its efficiency has been verified by the synthesis of two earlier unknown bithiophenesilane dendrimers with dense molecular shell and the central acceptor fragment, 1,4-bis(5-phenylthienyl-2-yl)benzene. The synthesis of more branched dendrimers under the Suzuki reaction conditions has led to the formation of the side products with the rupture of the Si–C(thiophene) bond, not typical of the synthesis of analogous compounds with lower branching degree under the same conditions.</p>","PeriodicalId":740,"journal":{"name":"Polymer Science, Series C","volume":"65 2","pages":"220 - 229"},"PeriodicalIF":1.6,"publicationDate":"2023-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84100835","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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