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Masthead: Macromol. Theory Simul. 4/2024 刊头：Macromol.理论模拟4/2024
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-07-18 DOI: 10.1002/mats.202470008
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引用次数: 0
Morphological Transitions of Block Copolymer Micelles: Implications for Mesoporous Materials Ordering 嵌段共聚物胶束的形态转变：介孔材料有序化的意义
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-07-16 DOI: 10.1002/mats.202400046
Nicolas Moreno, Suzana Nunes, Victor Calo
{"title":"Morphological Transitions of Block Copolymer Micelles: Implications for Mesoporous Materials Ordering","authors":"Nicolas Moreno, Suzana Nunes, Victor Calo","doi":"10.1002/mats.202400046","DOIUrl":"https://doi.org/10.1002/mats.202400046","url":null,"abstract":"The design of block‐copolymer‐based functional materials, including mesoporous membranes and nanoparticles, requires a comprehensive understanding of the hierarchical assembly of block copolymers in selective solvents into micelles and subsequent ordered phases. It is hypothesized that micellar ordering and characteristic assembly can be described using a set of phase parameters that account for entropic and enthalpic interactions. Dissipative particle dynamics (DPD) simulations are used to systematically investigate the self‐assembly of semidiluted block copolymers, resembling isoporous membrane preparation conditions. The effect of Flory–Huggins interaction parameters, block lengths, and concentration on the morphology and polydispersity of the micelles is evaluated. The interaction parameters are mapped into Flory–Huggins theory by considering the block's conformation. These results reveal the effect of polymer concentration and solvent affinity on the morphological transition of the aggregates, in agreement with existing experimental evidence. It is identified that monodisperse‐spherical micelles in solution are fundamental to stabilize ordered states. Weak solvent segregation of the largest block, curvature of the core‐corona interface, and stretching of the corona‐forming one are found to be key to stabilize monodisperse assemblies. These conditions can be predicted using spherical‐micelles packing considerations and a global phase parameter from the Flory–Huggins theory. This study provides valuable insights into the self‐assembly of diblock copolymers and offers a potential way to optimize the preparation of mesoporous ordered structures and micelle ordering in semidiluted systems.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141643787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Step-Growth Polymerized Systems of type “A3 + A1”: A Method to Calculate the Bivariate (Molecular size) × (Square Radius of Gyration) Number Distribution A3 + A1 "型阶跃生长聚合体系：计算双变量（分子大小）×（平方回旋半径）数量分布的方法
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-06-17 DOI: 10.1002/mats.202400016
L.Tom Hillegers, Johan J. M. Slot
{"title":"Step-Growth Polymerized Systems of type “A3 + A1”: A Method to Calculate the Bivariate (Molecular size) × (Square Radius of Gyration) Number Distribution","authors":"L.Tom Hillegers,&nbsp;Johan J. M. Slot","doi":"10.1002/mats.202400016","DOIUrl":"https://doi.org/10.1002/mats.202400016","url":null,"abstract":"<p>Step-growth polymerized systems of type “A3 + A1” are considered. The monomers bear, respectively, 3 or 1 reactive A group. During the reaction, an A group on one monomeric unit might react with an A group on another such unit, thus chemically coupling the two units involved. Complexly structured polymeric molecules are formed. The A3's act as branching points; the A1's as end cappers. At the end of the reaction, the population of molecules present in the reactor vessel varies in size and branching structure. A method is presented to calculate the bivariate (molecular size) × (square radius of gyration) number distribution. It is shown that within the class of molecules of the same size, their square radius of gyration follows a shifted gamma distribution. Two new molecular parameters are introduced: the D index and the G index. The method uses bivariate generating functions.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202400016","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142234964","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Time‐Temperature‐Transformation (TTT) Cure Diagram of an Epoxy‐Amine System 环氧胺体系的时间-温度-转化（TTT）固化示意图
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-06-15 DOI: 10.1002/mats.202400039
Claire Strasser, Elena Moukhina, Jürgen Hartmann
{"title":"Time‐Temperature‐Transformation (TTT) Cure Diagram of an Epoxy‐Amine System","authors":"Claire Strasser, Elena Moukhina, Jürgen Hartmann","doi":"10.1002/mats.202400039","DOIUrl":"https://doi.org/10.1002/mats.202400039","url":null,"abstract":"A Time‐Temperature‐Transformation (TTT) diagram is created for the curing reaction of a DGEBA‐based epoxy resin. It results from a kinetic analysis performed by means of dynamical DSC measurements; a gelation curve determined with isothermal and dynamical rheological tests; and a vitrification curve obtained from temperature‐modulated dynamic DSC measurements. The resulting diagram is validated by comparison of isothermal measurements with the corresponding calculated curves.This article is protected by copyright. All rights reserved","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2024-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141336674","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Lignin‐Based Multilamellar Aggregates for Removing Ofloxacin Antibiotic: A Dissipative Particle Dynamics Simulation Study 去除氧氟沙星抗生素的木质素基多胶束聚集体：耗散粒子动力学模拟研究
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-06-15 DOI: 10.1002/mats.202400042
Guodian Zhu, J. Shang, Shaoqu Xie, Yuanyuan Li, Lisha Zhao, Guoqiang Yin
{"title":"Lignin‐Based Multilamellar Aggregates for Removing Ofloxacin Antibiotic: A Dissipative Particle Dynamics Simulation Study","authors":"Guodian Zhu, J. Shang, Shaoqu Xie, Yuanyuan Li, Lisha Zhao, Guoqiang Yin","doi":"10.1002/mats.202400042","DOIUrl":"https://doi.org/10.1002/mats.202400042","url":null,"abstract":"Lignin, a renewable aromatic polymer, has great potential as a synthetic building block for functional materials. The effects of quaternary ammonic methylation of alkali lignin (AL) on the morphologies and ofloxacin antibiotic (OA) removal application from water were investigated by using the dissipative particle dynamics (DPD) simulation method. Untreated AL could form spherical aggregates, but the phenylpropane units of untreated AL and loaded broad‐spectrum OA molecules were randomly distributed in aggregates. However, if quaternary ammonic groups were grafted onto all ortho‐positions of the phenolic hydroxyl groups (100‐QAMAL), then multilamellar spherical aggregates were obtained and OA molecules were entrapped in the aggregates. To prepare multilamellar spherical aggregates with an ordered and regular layered structure, less than 15 v% of 100‐QAMAL and low molecular weights of AL (∼4700 – ∼9400 Da) were suggested to be used. Lignin‐based multilamellar spherical aggregates could be adopted as potential functional carriers for removing pollutant OA from water.This article is protected by copyright. All rights reserved","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2024-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141337726","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structure and Dynamics of Ions in a Poly(ethylene oxide) Matrix Near a Graphite Surface 石墨表面附近聚（环氧乙烷）基质中离子的结构和动力学特性
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-06-06 DOI: 10.1002/mats.202400029
Adegbola Balogun, Rajesh Khare
{"title":"Structure and Dynamics of Ions in a Poly(ethylene oxide) Matrix Near a Graphite Surface","authors":"Adegbola Balogun,&nbsp;Rajesh Khare","doi":"10.1002/mats.202400029","DOIUrl":"10.1002/mats.202400029","url":null,"abstract":"<p>Solid polymer electrolytes are being explored as replacements for organic electrolytes in lithium-ion batteries due to their less flammable nature and high mechanical strength. However, challenges remain, such as low ionic conductivity, and significant interfacial impedance with electrodes. Understanding the structure and dynamics of ions within polymer electrolytes and near the anode is crucial for enhancing battery performance and safety. In this study, the structural and dynamic properties of lithium cation (Li<sup>+</sup>) and bis(trifluoromethane sulfonyl)imide anion (TFSI<sup>−</sup>) in poly(ethylene oxide) matrix are examined in bulk PEO-LiTFSI electrolyte and in the presence of a graphite surface using molecular dynamics simulations. The findings suggest that the presence of graphite surface does not affect the coordination of oxygen atoms around the Li<sup>+</sup> ions. Results also show that the dynamics of the ions and ether oxygen is hindered near the graphite surface compared to the region away from the graphite surface.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141378160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends 研究流变参数比对热塑性聚氨酯混合物混合性能的影响
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-05-30 DOI: 10.1002/mats.202400031
Yiwen Zheng, Jiankang Wang, Chenyang Wang, Zhijun Li, Zuliang Yang
{"title":"Investigating the Effect of Rheological Parameter Ratios on the Mixing Properties of TPU Blends","authors":"Yiwen Zheng,&nbsp;Jiankang Wang,&nbsp;Chenyang Wang,&nbsp;Zhijun Li,&nbsp;Zuliang Yang","doi":"10.1002/mats.202400031","DOIUrl":"10.1002/mats.202400031","url":null,"abstract":"<p>In order to investigate the effect of rheological parameter of blends on mixing performance of dynamic mixers, the flow of virtual material (VM)/thermoplastic polyurethanes (TPU) with high and low viscosities in it are simulated. The effect of rheological parameter ratios, including zero shear viscosity ratio (<i>η</i><sub>0VM</sub>/<i>η</i><sub>0TPU</sub>), relaxation time ratio (<i>λ</i><sub>VM</sub>/<i>λ</i><sub>TPU</sub>) and non-Newtonian index ratio (<i>N</i><sub>VM</sub>/<i>N</i><sub>TPU</sub>) on pressure drop (Δ<i>p</i>), segregation scale (<i>S</i>), and power consumption (<i>P</i>) are analyzed using Taguchi Orthogonal Method, and the effects of rotation speed (<i>n</i>) of the rotor and flow rate ratio (<i>Q</i><sub>VM</sub>/<i>Q</i><sub>TPU</sub>) are studied using single factor method. The results indicate <i>η</i><sub>0VM</sub>/<i>η</i><sub>0TPU</sub> is the most significant factor affecting Δ<i>p</i>, <i>S</i>, and <i>P</i>. When <i>η</i><sub>0VM</sub>/<i>η</i><sub>0TPU</sub> = 1, <i>λ</i><sub>VM</sub>/<i>λ</i><sub>TPU</sub> = 1, <i>N</i><sub>VM</sub>/<i>N</i><sub>TPU</sub> = 1, <i>S</i> of blends reach the minimum value. With <i>n</i> increasing, the influences of <i>Q</i><sub>VM</sub>/<i>Q</i><sub>TPU</sub> and viscosity of TPU on <i>S</i> are reduced.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141194675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model 用粘弹性弹簧网格模型模拟聚合物复合材料的微观结构
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-05-27 DOI: 10.1002/mats.202400025
Zhuoran Xu, Xu Hu, Yongmin Huang
{"title":"Microstructural Simulations of Polymer Composites by a Viscoelastic Spring Lattice Model","authors":"Zhuoran Xu,&nbsp;Xu Hu,&nbsp;Yongmin Huang","doi":"10.1002/mats.202400025","DOIUrl":"10.1002/mats.202400025","url":null,"abstract":"<p>An improved viscoelastic spring lattice model is used to analyze the mechanical properties of polymer composites containing different microstructures, as exemplified by hydroxyl-terminated polybutadiene-based solid propellants. A drop-on-demand structural model is programmed using the C language to simulate the real solid propellant microstructure. The results show that increasing the particle content has a positive effect on the tensile strength of the propellant, but is detrimental to the ductility. The increase in particle size decreases the maximum tensile strength of the material, reflecting the importance of the dewetting process in the microstructure analysis. Finally, the model accurately predicts that initial defects have a destructive effect on the mechanical properties of the material.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141171740","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Masthead: Macromol. Theory Simul. 3/2024 刊头：Macromol.理论模拟3/2024
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-05-17 DOI: 10.1002/mats.202470006
{"title":"Masthead: Macromol. Theory Simul. 3/2024","authors":"","doi":"10.1002/mats.202470006","DOIUrl":"https://doi.org/10.1002/mats.202470006","url":null,"abstract":"","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202470006","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140953150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Modeling the Interface Between Phases in Dense Polymer-Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities? 通过介电光谱学模拟致密聚合物-碳黑纳米粒子复合材料中的相间界面：我们的现状和机遇是什么？
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-05-17 DOI: 10.1002/mats.202470005
Christian Brosseau
{"title":"Modeling the Interface Between Phases in Dense Polymer-Carbon Black Nanoparticle Composites by Dielectric Spectroscopy: Where Are We Now and What are the Opportunities?","authors":"Christian Brosseau","doi":"10.1002/mats.202470005","DOIUrl":"https://doi.org/10.1002/mats.202470005","url":null,"abstract":"<p><b>Front Cover</b>: Schematic illustration showing the structural inhomogeneities of the interphase in a polymer nanocomposite. The large surface area of aggregates creates adsorbed localized sites at which chains can hardly move and can be viewed as permanent links tying individual aggregates. On a molecular scale, the crystalline and amorphous regions are interconnected by chains that participate in both regions. More details can be found in article number 2400009 by Christian Brosseau.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2024-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202470005","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140953149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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