Macromolecular Theory and Simulations最新文献_第2页

Simulation on Critical Frequency of Polymer in Electrostrictive Properties 模拟电致伸缩特性中聚合物的临界频率

IF 1.4 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2024-07-24 DOI: 10.1002/mats.202400045

Yulong Wang, Tong Liu, Meng Wang, Lili Li, Junguo Gao, Ning Guo, Defeng Zang, Ji Liu

{"title":"Simulation on Critical Frequency of Polymer in Electrostrictive Properties","authors":"Yulong Wang, Tong Liu, Meng Wang, Lili Li, Junguo Gao, Ning Guo, Defeng Zang, Ji Liu","doi":"10.1002/mats.202400045","DOIUrl":"https://doi.org/10.1002/mats.202400045","url":null,"abstract":"The critical frequency and the relaxation time are analyzed through deformation and displacement during electrostriction which is induced by the electrical field at different frequencies. First, when the frequency is 50 Hz and the field strength is 2.5 kV mm−1, the electrostrictive displacement of polyethylene is 6.72 × 10−4 mm. After the data fitting, it is found that the displacement increases linearly with the square of field strength and that the proportional coefficient of 50 Hz is 1.08 × 10−4. Second, due to the influence of relaxation polarization and power loss, with the increase of frequency, the displacement and the proportional coefficient first increases then decreases, and when the frequency is 10 kHz, the displacement of 2.20 × 10−6 mm and the proportional coefficient of 3.51 × 10−7 have minimum values, which are 99.67% and 99.68% lower than that of 50 Hz, respectively. There is the critical frequency. Finally, based on the characteristic of anomalous dispersion, the relaxation time of polyethylene is 9.19 × 10−6s, which is in the time range of thermionic relaxation polarization and consistent with the actual situation. This analysis confirms the quantitative relationship between electrostrictive characteristics, field strength, and polarization. In addition, the relationship between frequency and strain is discussed, and the critical frequency in polymer and the relaxation time are confirmed.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"18 1","pages":""},"PeriodicalIF":1.4,"publicationDate":"2024-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141783587","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

An Algorithm for Computing Entanglements in an Ensemble of Linear Polymers 计算线性聚合物集合中纠缠的算法

IF 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2024-07-22 DOI: 10.1002/mats.202400035

Pramod Kumar Patel, Sumit Basu

{"title":"An Algorithm for Computing Entanglements in an Ensemble of Linear Polymers","authors":"Pramod Kumar Patel, Sumit Basu","doi":"10.1002/mats.202400035","DOIUrl":"10.1002/mats.202400035","url":null,"abstract":"The entanglement length plays a key role in deciding many important properties of thermoplastics. A number of computational techniques exist for the determination of entanglement length. In Ahmad et al.,[1] a method is proposed that treats a macromolecular chain as a 1D open curve and identifies entanglements by computing the linking number between two such interacting curves. If the curves wind around each other, a topological entanglement is detected. However, the entanglement length that is measured in experiments is assumed to be between rheological entanglements, which are clusters of such topological entanglements that collectively anchor the interacting chains strongly. In this article, the method of clustering topological entanglements into rheological ones is further elaborated and the robustness of the method is assessed. It is shown that this method estimates an entanglement length that depends on the forcefield chosen and is reasonably constant for chain lengths longer than the entanglement length. For shorter chain lengths, the method returns an infinite value of entanglement length indicating that the sample is unentangled. Moreover, in spite of using a geometry-based algorithm for clustering topological entanglements, the estimated entanglement length retains known empirical connections with physical attributes associated with the ensemble.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"33 6","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141785992","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

Front Cover: Macromol. Theory Simul. 4/2024 封面：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.202470007

引用次数: 0

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

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

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 1.8 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

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 1.8 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2024-06-15 DOI: 10.1002/mats.202400042

Guodian Zhu, Jingqi 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, Jingqi Shang, Shaoqu Xie, Yuanyuan Li, Lisha Zhao, Guoqiang Yin","doi":"10.1002/mats.202400042","DOIUrl":"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 are investigated by using the dissipative particle dynamics (DPD) simulation method. Untreated AL can form spherical aggregates, but the phenylpropane units of untreated AL and loaded broad-spectrum OA molecules are randomly distributed in aggregates. However, if quaternary ammonic groups are grafted onto all orthopositions of the phenolic hydroxyl groups (100-QAMAL), then multilamellar spherical aggregates are obtained and OA molecules are entrapped in the aggregates. To prepare multilamellar spherical aggregates with an ordered and regular layered structure, <15 v% of 100-QAMAL and low molecular weights of AL (≈4700–9400 Da) are suggested to be used. Lignin-based multilamellar spherical aggregates can be adopted as potential functional carriers for removing pollutant OA from water.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"33 6","pages":""},"PeriodicalIF":1.8,"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

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, Jiankang Wang, Chenyang Wang, Zhijun Li, Zuliang Yang","doi":"10.1002/mats.202400031","DOIUrl":"10.1002/mats.202400031","url":null,"abstract":"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 (η0VM/η0TPU), relaxation time ratio (λVM/λTPU) and non-Newtonian index ratio (NVM/NTPU) on pressure drop (Δp), segregation scale (S), and power consumption (P) are analyzed using Taguchi Orthogonal Method, and the effects of rotation speed (n) of the rotor and flow rate ratio (QVM/QTPU) are studied using single factor method. The results indicate η0VM/η0TPU is the most significant factor affecting Δp, S, and P. When η0VM/η0TPU = 1, λVM/λTPU = 1, NVM/NTPU = 1, S of blends reach the minimum value. With n increasing, the influences of QVM/QTPU and viscosity of TPU on S are reduced.","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"33 5","pages":""},"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

引用次数: 0