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Front Cover: Macromol. Theory Simul. 2/2025
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2025-03-17 DOI: 10.1002/mats.202570003
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引用次数: 0
Issue Information: Macromol. Theory Simul. 2/2025
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2025-03-17 DOI: 10.1002/mats.202570004
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引用次数: 0
Front Cover: Macromol. Theory Simul. 1/2025
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2025-01-16 DOI: 10.1002/mats.202570001
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引用次数: 0
Issue Information: Macromol. Theory Simul. 1/2025
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2025-01-16 DOI: 10.1002/mats.202570002
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引用次数: 0
Experimental Study on Polymer–Polymer Interfacial Thermal Resistance
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-12-23 DOI: 10.1002/mats.202400088
Yinfeng Xia, Takushi Saito, Tatsuya Kawaguchi
{"title":"Experimental Study on Polymer–Polymer Interfacial Thermal Resistance","authors":"Yinfeng Xia,&nbsp;Takushi Saito,&nbsp;Tatsuya Kawaguchi","doi":"10.1002/mats.202400088","DOIUrl":"https://doi.org/10.1002/mats.202400088","url":null,"abstract":"<p>This study presents an experimental measurement of interfacial thermal resistance (ITR) at polymer–polymer interfaces using a multi-layered bulk sample approach. ITR is commonly measured using thin-film techniques, but new advancements enable testing in bulk materials with multilayered structures. However, traditional multilayer fabrication is often resource-intensive and lacks consistency. This study introduces a simple rotational overlapping method for fabricating multi-layered polymer samples for bulk ITR measurement. Combining numerical simulations with experimental validation, researchers optimize layer overlapping conditions using measured viscosity data of high-density polyethylene (HDPE), polypropylene (PP), and polylactic acid (PLA). Samples are fabricated at viscosity-matching temperatures, and shear forces from stirring disks create uniform layer patterns. Computational fluid dynamics (CFD) simulations elucidate the layer formation mechanism, enabling the fabrication of samples with over 112 layers within a 4.6 mm thickness. ITR testing reveals a direct correlation between layer number and thermal resistance. PE-PP samples exhibit an average ITR of 9.58 × 10<sup>−6</sup> K m<sup>2</sup> W<sup>−1</sup>, with a 10.32% increase in resistance from 38 to 112 layers. Similarly, PE-PLA samples with an ITR of 1.31 × 10<sup>−5</sup> K m<sup>2</sup> W<sup>−1</sup> show a 2.8% increase from 5 to 23 layers. Overall, The experimental procedure provides valuable data to advance the understanding of ITR in polymer–polymer interfaces.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 2","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202400088","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143639195","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
Comment on Copolymer Randomization by End-Group Interchain Exchange Reactions
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-12-20 DOI: 10.1002/mats.202400099
Ryszard Szymanski, Yaroslav V. Kudryavtsev
{"title":"Comment on Copolymer Randomization by End-Group Interchain Exchange Reactions","authors":"Ryszard Szymanski,&nbsp;Yaroslav V. Kudryavtsev","doi":"10.1002/mats.202400099","DOIUrl":"https://doi.org/10.1002/mats.202400099","url":null,"abstract":"<p>The recent paper by Y. V. Kudryavtsev (Macromol. Theory Simul., https://doi.org/10.1002/mats.202400072) describes steady state conditions and kinetics of randomization in homopolymer/copolymer melts undergoing interchain exchange. By focusing on the analysis of the model equations, the author applies pseudo-first order rate coefficients, which can potentially lead to misleading conclusions, especially concerning kinetics of randomization. In this note, an extended approach, accounting for the second order of the exchange reactions and making the model applicable to polymer solutions, is proposed.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 2","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143639245","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
Z-Average of Cross-Linked Copolymers and Branched Polycondensates
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-12-20 DOI: 10.1002/mats.202400073
Rolf Bachmann, John T. Bendler
{"title":"Z-Average of Cross-Linked Copolymers and Branched Polycondensates","authors":"Rolf Bachmann,&nbsp;John T. Bendler","doi":"10.1002/mats.202400073","DOIUrl":"https://doi.org/10.1002/mats.202400073","url":null,"abstract":"<p>The theory of Odle et al. for the z-average of branched polycondensates is extended to the general case of co-cross-linking of primary chains with different functionalities. Examples are given for free radical and step growth polymerization. For polycondensates, assuming surplus of one functionality and complete conversion, a simple formula for the degree of polymerization <i>DP</i><sub><i>z</i></sub> for functional groups is derived:\u0000\u0000 </p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 2","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143639246","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
The Influence of Length-Diameter Ratio of Cellulose on Friction Characteristics of Screw Surface Investigated by EDEM Simulation 通过 EDEM 仿真研究纤维素长径比对螺杆表面摩擦特性的影响
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-12-13 DOI: 10.1002/mats.202400083
Xuan Yin, Dingyao Zhang, Liqi Li, Bing Zhang
{"title":"The Influence of Length-Diameter Ratio of Cellulose on Friction Characteristics of Screw Surface Investigated by EDEM Simulation","authors":"Xuan Yin,&nbsp;Dingyao Zhang,&nbsp;Liqi Li,&nbsp;Bing Zhang","doi":"10.1002/mats.202400083","DOIUrl":"https://doi.org/10.1002/mats.202400083","url":null,"abstract":"<p>This study integrates numerical simulations and tribological experiments using a plate-on-disc tribometer to examine the tribological behavior and wear mechanisms of cellulose materials in the solid transport screw of a parallel co-rotating twin-screw extruder. EDEM simulation results indicate that wear on the left screw primarily occurs on the screw threads while wear on the right screw is concentrated at the junction between the screw threads and the bottom of the screw groove. The meshing region experiences the most severe wear due to the combined effects of shear forces and contact stress. Tribological experiments with a plate-on-disc tribometer reveal that adding cellulose with higher aspect ratios reduces friction coefficients. When cellulose has a high aspect ratio, it improves the alignment of wear scar cracks and cellulose molecular chains on the friction contact surface. This results in a gradual alignment of rod-shaped structural cellulose in the direction of frictional sliding, which reduces impact-spalling wear, micro-cutting wear, and scratching abrasion wear. Additionally, cellulose with higher aspect ratios can withstand higher rotational friction speeds during high-speed friction, forming an orientation transfer layer on the friction contact surface. This enhances surface lubrication and reduces abrasive wear and adhesive wear.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 2","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143638742","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 on Chain Dynamic of Polymer Solution in Microchannels: A Dissipative Particle Dynamics Study
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-12-11 DOI: 10.1002/mats.202400078
Hua Dong, Hao Zhou, Yi-Fei Li, Xiao-Bao Li, Liang-Liang Fan, Bo-Yao Wen, Liang Zhao
{"title":"Numerical Simulation on Chain Dynamic of Polymer Solution in Microchannels: A Dissipative Particle Dynamics Study","authors":"Hua Dong,&nbsp;Hao Zhou,&nbsp;Yi-Fei Li,&nbsp;Xiao-Bao Li,&nbsp;Liang-Liang Fan,&nbsp;Bo-Yao Wen,&nbsp;Liang Zhao","doi":"10.1002/mats.202400078","DOIUrl":"https://doi.org/10.1002/mats.202400078","url":null,"abstract":"<p>The chain dynamics and the rheological property of the polymer solution in the microscale confined space (e.g., microchannel) are complex and still unclear. In this paper, based on the prior research work, a dissipative particle dynamics (DPD) method is established to systematically simulate the dynamic behavior of polymer chains and the properties of the polymer solution in microchannels by combining the modified FENE chain model and a new boundary condition setting, especially for the gradually contracted microchannel. It is found that the concentration of the polymer chain, the degree of constraint, and the Reynolds number influence the dynamic behavior of the polymer chain by changing the constraint effect or the hydrodynamic effect. In addition, the geometrical structure of the microchannel significantly changes the dynamic behavior of the polymer chain. The chain dynamics in the gradually contracted microchannel are quite different from that in the straight microchannel. Finally, the rheological characteristics of the power-law fluid and the lateral migration of the solid particle in the viscoelastic fluid in the microchannel are also simulated, and the simulation results are in good agreement with the result reported in the literature, which further verifies the accuracy of the present simulation method.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 2","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143639128","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
Correction of Experimental Thermal Analysis Data and Kinetic Computations Using Isoconversional state Diagrams 利用等转换状态图修正实验热分析数据和动力学计算
IF 1.8 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2024-12-04 DOI: 10.1002/mats.202400079
Qi Tao, Thomas Krivec
{"title":"Correction of Experimental Thermal Analysis Data and Kinetic Computations Using Isoconversional state Diagrams","authors":"Qi Tao,&nbsp;Thomas Krivec","doi":"10.1002/mats.202400079","DOIUrl":"https://doi.org/10.1002/mats.202400079","url":null,"abstract":"<p>An isoconversional state diagram (ISD) method is a graphical representation of the commonly used model free kinetics (MFK) method. An ISD state curve describes the relationship between 1/<i>T</i> and ln<i>β</i> at a certain conversion degree, where <i>T</i> is the temperature and <i>β</i> is the heating rate. The ISD tangent rule describes the pattern of intersection of two tangents to two adjacent state curves at given points having the same temperature, which can be used for the correction of random error in the experimental thermal analysis data. The comparison of kinetic predictions between the ISD and MFK methods shows that the corrective effect is evident and the prediction quality can be improved in the predictable heating rate and temperature ranges. Furthermore, the proposed implicit method simplifies the ISD construction procedure compared to the previous explicit method.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":"34 2","pages":""},"PeriodicalIF":1.8,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143639120","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
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