Macromolecular Theory and Simulations最新文献

Screw Configuration Analysis Algorithm and Energy Correction Model for Polypropylene Melt Behavior in Twin-Screw Extrusion 双螺杆挤出聚丙烯熔体行为的螺杆构型分析算法及能量修正模型

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-04-13 DOI: 10.1002/mats.70040

Chang Liang, Jincheng Xie, Chong Zhao, Xianshun Guo, Chao Bi

{"title":"Screw Configuration Analysis Algorithm and Energy Correction Model for Polypropylene Melt Behavior in Twin-Screw Extrusion","authors":"Chang Liang, Jincheng Xie, Chong Zhao, Xianshun Guo, Chao Bi","doi":"10.1002/mats.70040","DOIUrl":"https://doi.org/10.1002/mats.70040","url":null,"abstract":"<div>\u0000 \u0000 <p>Twin-screw extruders (TSEs) are widely applied in polymer processing, where the screw configuration critically influences melt flow behavior and product performance. Existing analyses of these effects are mostly based on the assumption of fully filled flow, which deviates from real processing conditions and limits accurate evaluation of mixing efficiency and energy dissipation characteristics. To address this limitation, a screw configuration analysis algorithm based on dynamic fill degree is developed to enable real-time evaluation of multi-parameter screw characteristics, material fill degree, and rheological behavior. Experimental validation on an industrial Φ30 mm extruder processing polypropylene demonstrates high accuracy in characterizing screw performance and material distribution. By integrating the experimental data, an energy correction model is further established, reducing the prediction error to within ± 5%. This study provides a novel tool for precise control and energy assessment of twin-screw extrusion processes, facilitating reduced energy waste and supporting industrial energy conservation.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 3","pages":""},"PeriodicalIF":1.6,"publicationDate":"2026-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147668496","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

Empirical Determination of the Thermodynamic Equilibrium Fluctuation of Volume, Pressure, Entropy, and Temperature for Polyethylene Based on the Pressure-Volume-Temperature-Entropy Equation of State 基于压力-体积-温度-熵状态方程的聚乙烯体积、压力、熵和温度热力学平衡波动的经验测定

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-04-07 DOI: 10.1002/mats.70039

Susumu Saeki

引用次数: 0

Issue Information: Macromol. Theory Simul. 3/2026 发布信息：Macromol。理论模拟3/2026

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-04-07 DOI: 10.1002/mats.70041

引用次数: 0

Redefining Gelation with Polymer Growth Dimensionality: A Monad-Based Criterion Quantifying Cyclization Effects 用聚合物生长维度重新定义凝胶化：一种量化环化效应的单核苷酸标准

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-02-18 DOI: 10.1002/mats.202500109

Qi Wang, Donghui Zhu

{"title":"Redefining Gelation with Polymer Growth Dimensionality: A Monad-Based Criterion Quantifying Cyclization Effects","authors":"Qi Wang, Donghui Zhu","doi":"10.1002/mats.202500109","DOIUrl":"https://doi.org/10.1002/mats.202500109","url":null,"abstract":"<div>\u0000 \u0000 <p>Conventional gelation theories have long faced challenges in accounting for the effects of cyclization, a persistent issue in polymerization kinetics. To address this, we introduce a kinetic framework focused on the evolution of structural units (monads), which balances mathematical simplicity with the retention of critical structural information. Analytical solutions for monad distribution functions (MDFs) are derived. A novel concept, polymer growth dimensionality (PGD, <i>D</i><sub>P</sub>) derived from MDF, is introduced to quantify monads' connectivity. By defining gelation at <i>D</i><sub>P</sub> = 1, the newly developed gelation criterion reproduces the classical gel points of Carothers and Flory–Stockmayer for various self- and cross-condensation systems. The identification of two additional crossover points at <i>D</i><sub>P</sub> = 2 and 3, corresponding to the formation of 2D and 3D network structures, respectively, represents an extension of conventional gelation theory. Furthermore, as primary cyclization reactions occur at the monad level, their impact on gelation can be theoretically quantified, addressing a longstanding challenge. Our monad-based PGD offers a simplified, parallel, and expanded toolkit for gelation analysis.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 2","pages":""},"PeriodicalIF":1.6,"publicationDate":"2026-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147320837","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

Numerical Simulation and Process Optimization of Injection-Molded Silicone Rubber Cable Joints for High-Voltage Applications 高压注射成型硅橡胶电缆接头的数值模拟及工艺优化

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-01-28 DOI: 10.1002/mats.202500116

Kaiwen Huang, Yu-Xiao Liu, Qi-Ze Han, Kai Yang, Benhong Ouyang, Shao-Long Zhong, Zhi-Min Dang

{"title":"Numerical Simulation and Process Optimization of Injection-Molded Silicone Rubber Cable Joints for High-Voltage Applications","authors":"Kaiwen Huang, Yu-Xiao Liu, Qi-Ze Han, Kai Yang, Benhong Ouyang, Shao-Long Zhong, Zhi-Min Dang","doi":"10.1002/mats.202500116","DOIUrl":"https://doi.org/10.1002/mats.202500116","url":null,"abstract":"<div>\u0000 \u0000 <p>The injection molding process critically affects the mechanical reliability of 110 kV silicone rubber cable intermediate joints. In this study, a 3D geometric model based on the actual joint cross-section was established and applied to insert injection molding simulations. An orthogonal experimental design combined with range analysis and analysis of variance (ANOVA) was used to quantify the effects of key process parameters on flow behavior, viscosity, and volume shrinkage. The results show that melt temperature predominantly controls the flow front temperature and maximum viscosity, with contribution ratios of 87.89% and 75.72%, respectively, while mold surface temperature is the primary factor governing both maximum and average volume shrinkage rates, contributing up to 98.63%. At a significance level of 0.01, packing time is identified as the only parameter with a statistically significant effect on average volume shrinkage, and interaction analysis indicates that only the flow front temperature is sensitive to the interaction between melt and mold surface temperatures. A comprehensive evaluation using the entropy weight method yields an optimal parameter combination: mold surface temperature 470 K, melt temperature 285 K, packing pressure 80%, packing time 12 s, and curing time 30 s. These findings provide quantitative guidance for high-quality molding of high-voltage silicone rubber joints.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 2","pages":""},"PeriodicalIF":1.6,"publicationDate":"2026-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146136666","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

Data-Driven Machine Learning Framework as an In-Line Melt Flow Index Analyzer in Polyethylene Granulation 数据驱动的机器学习框架作为在线熔体流动指数分析仪在聚乙烯造粒

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-01-28 DOI: 10.1002/mats.202500107

Farzad Jani, Shahin Hosseini, Abdolhannan Sepahi, Farzad Torabi, Hosein Nasiri, Ali Salim Zadeh, Roohollah Ghorbani, Mehdi Hamidi Arani

{"title":"Data-Driven Machine Learning Framework as an In-Line Melt Flow Index Analyzer in Polyethylene Granulation","authors":"Farzad Jani, Shahin Hosseini, Abdolhannan Sepahi, Farzad Torabi, Hosein Nasiri, Ali Salim Zadeh, Roohollah Ghorbani, Mehdi Hamidi Arani","doi":"10.1002/mats.202500107","DOIUrl":"https://doi.org/10.1002/mats.202500107","url":null,"abstract":"<div>\u0000 \u0000 <p>The melt flow index (MFI) is a fundamental indicator of polymer processability, directly related to molecular weight and melt viscosity, particularly during industrial granulation with twin-screw extruders. Conventional laboratory measurement of MFI is offline, time-consuming, and unsuitable for real-time quality control. To address this limitation, a machine-learning–based soft sensor was developed to predict MFI in-line using multivariate process-variable data from an industrial extrusion–granulation system. Key process parameters were identified based on field knowledge, followed by data preprocessing and feature engineering. Minority transition regions were augmented using the k-Nearest Neighbour Synthetic Minority Oversampling Technique (KNN-SMOTE), thereby improving model robustness in high-deviation regimes and across grade transition boundaries. Also, eXtreme Gradient Boosting (XGBoost) models, which employ an ensemble gradient-boosting framework, were evaluated via hyperparameter optimization. The results indicated that augmentation with smaller <i>k</i> values and lower thresholds for detecting high-deviation responses achieved superior performance, with an R<sup>2</sup> of 0.99 and an RMSE of 0.59. In addition, SHapley Additive exPlanations (SHAP) analysis confirmed model interpretability by identifying the dominant process relevant features and their consistent directional influence on MFI predictions. Overall, the proposed framework enables real-time monitoring of MFI in polyethylene granulation, reducing the frequency of laboratory testing and improving product quality control.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 2","pages":""},"PeriodicalIF":1.6,"publicationDate":"2026-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146130265","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

Molecular Simulation Study on Thermal Property and Electron Property of Polypyrrole/ Nitrogen-modified Graphene Composites 聚吡咯/氮改性石墨烯复合材料热性能和电子性能的分子模拟研究

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-01-26 DOI: 10.1002/mats.202500114

Xiaoling Zhong, Yalan Qiao, Qinjian Yin, Yihan Wang, Ge Zhou

{"title":"Molecular Simulation Study on Thermal Property and Electron Property of Polypyrrole/ Nitrogen-modified Graphene Composites","authors":"Xiaoling Zhong, Yalan Qiao, Qinjian Yin, Yihan Wang, Ge Zhou","doi":"10.1002/mats.202500114","DOIUrl":"https://doi.org/10.1002/mats.202500114","url":null,"abstract":"<div>\u0000 \u0000 <p>To design high performance of organic/inorganic thermoelectric composite materials by molecular simulation, composite materials (PPy/NG) are constructed by incorporating graphene (GE) modified with N atoms (NG) into the Polypyrrole (PPy) matrix. For different GE doping concentrations and different concentration N atoms modified in GE (mod-Ns), the thermoelectric properties of PPy/<i>n</i>-NG composite materials (<i>n</i> represents different N atoms modified concentration) is systematically investigated using the non-equilibrium molecular dynamics (NEMD) and density functional theory (DFT). It is found that N-modification on GE has a significant influence on the reduction on the thermal conductivity of composites with 7.06 wt.% graphene concentration. Moreover, when the mod-Ns concentration reached 3.66%, the thermal conductivity of the PPy/NG composite material is decreased by 49.19%. Additionally, the electron properties of PPy/<i>n</i>-NG are studied. It is found that the energy differences between the HOMO of <i>n</i>-NG and the LUMO of PPy decrease with the increase of mod-Ns concentration in NG. Overall, this study reveals that <i>n</i>-NG reduces the thermal conductivity of PPy/<i>n</i>-NG composites and promotes the transfer of electrons between <i>n</i>-NG and PPy. It establishes a theoretical foundation for designing high-performance organic/ inorganic thermoelectric materials.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 2","pages":""},"PeriodicalIF":1.6,"publicationDate":"2026-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146136373","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

Issue Information: Macromol. Theory Simul. 2/2026 发布信息：Macromol。理论模拟，2/2026

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-01-24 DOI: 10.1002/mats.70037

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Issue Information: Macromol. Theory Simul. 1/2026 发布信息：Macromol。理论模拟1/2026

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2026-01-06 DOI: 10.1002/mats.70033

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A Hybrid Numerical Approach for Convective Heat Transfer and Nonlinear Slip Analysis in the Blade Coating Process 叶片涂覆过程对流换热与非线性滑移分析的混合数值方法

IF 1.6 4区工程技术

Macromolecular Theory and Simulations Pub Date : 2025-12-03 DOI: 10.1002/mats.202500112

Muhammad Asif Javed, Abuzar Ghaffari, Khurram Javid, Ahmed S. Sowayan

{"title":"A Hybrid Numerical Approach for Convective Heat Transfer and Nonlinear Slip Analysis in the Blade Coating Process","authors":"Muhammad Asif Javed, Abuzar Ghaffari, Khurram Javid, Ahmed S. Sowayan","doi":"10.1002/mats.202500112","DOIUrl":"https://doi.org/10.1002/mats.202500112","url":null,"abstract":"<div>\u0000 \u0000 <p>Blade coating is a process used to provide a consistent liquid coating on a moving sheet, with significant applications in coated plastic industries, plastic polyvinyl chloride (PVC) fabrics, and paints. In this article, we studied the non-isothermal analysis of the blade coating process with non-linear slip effects at the blade surface. The material used to coating the substrate/web is characterized using the Yeleswarapu fluid model. The basic laws of fluid dynamics are implemented to modeled the 2D incompressible flow equations in the process of blade coating. The modeled equations are simplified with the help of normalized variables and the low Reynolds approximation theory. The simplified partial differential equations are solved numerically using a hybrid scheme, which is a combination of shooting and finite difference algorithms. The influence of the material parameters and slip coefficient on the engineering variables and flow characteristics are visualized with the help of various graphs and tables. The results reveal that the velocity of the coated substrate and coating thickness increase with increasing slip values compared to the Newtonian model. The temperature distribution rises with increasing Brinkman and Weissenberg numbers. The coating thickness decreases by 2.4% and the blade load increases by 49% relative to Newtonian values as the Weissenberg number increases.</p>\u0000 </div>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"35 1","pages":""},"PeriodicalIF":1.6,"publicationDate":"2025-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145969623","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