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Marginal Distributions at the Tip of a Grafted Stiff Polymer: Analytical and Monte Carlo Investigations 接枝刚性聚合物尖端的边缘分布:分析和蒙特卡罗研究
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2023-08-07 DOI: 10.1002/mats.202300032
Jinzhi Yao, Yan Xu, Jianping Zhou, Kai Li
{"title":"Marginal Distributions at the Tip of a Grafted Stiff Polymer: Analytical and Monte Carlo Investigations","authors":"Jinzhi Yao,&nbsp;Yan Xu,&nbsp;Jianping Zhou,&nbsp;Kai Li","doi":"10.1002/mats.202300032","DOIUrl":"10.1002/mats.202300032","url":null,"abstract":"<p>This study investigates the marginal distributions of grafted stiff polymer tips in a 2D embedding space using both analytical methods and Monte Carlo simulations. By mapping active Brownian particle (ABP) trajectories in the short-time regime, analytical expressions for the elongation of the free end of the polymer under horizontal and vertical forces are derived and these expressions are validated using Monte Carlo simulations. These results indicate that the theoretical predictions match well with the simulation results when the chain length is short or the force is large. However, a slight discrepancy is observed between the theoretical and simulation results when the chain is extremely long, although the qualitative asymptotic results remain valid. Additionally, expressions are provided for the horizontal and vertical force versus displacement for the wormlike chain under the weakly bending approximation. This research provides insights into how the trajectories of an ABP correspond to the equilibrium configuration of a semiflexible polymer. These findings have potential applications in various fields, including biophysics and materials science, where understanding the behavior of grafted polymers is crucial.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2023-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43332568","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
Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics 用耗散粒子动力学分离交联密度对等规聚丙烯力学性能的影响
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2023-07-18 DOI: 10.1002/mats.202370007
Yoshitake Suganuma, James A. Elliott
{"title":"Isolating the Effect of Crosslink Densities on Mechanical Properties of Isotactic Polypropylene Using Dissipative Particle Dynamics","authors":"Yoshitake Suganuma,&nbsp;James A. Elliott","doi":"10.1002/mats.202370007","DOIUrl":"10.1002/mats.202370007","url":null,"abstract":"<p><b>Front Cover</b>: In article number 2300014, Yoshitake Suganuma and James A. Elliott investigate the effect of crosslink density on mechanical properties of isotactic polypropylene (iPP) by the dissipative particle dynamics (DPD) method. Coarse-grained structures of iPP (blue chains) with different numbers of crosslinks (magenta spheres) are developed from an all-atom model of iPP by Bayesian optimization, and their tensile tests are performed in DPD simulations.\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":"2023-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202370007","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47237725","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
Masthead: Macromol. Theory Simul. 4/2023 刊头：Macromol。理论模拟。2023年4月
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2023-07-18 DOI: 10.1002/mats.202370008
{"title":"Masthead: Macromol. Theory Simul. 4/2023","authors":"","doi":"10.1002/mats.202370008","DOIUrl":"https://doi.org/10.1002/mats.202370008","url":null,"abstract":"","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2023-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202370008","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"50152047","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
Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System 石墨炔/聚苯胺复合体系热传递的分子动力学模拟研究
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2023-07-01 DOI: 10.1002/mats.202300023
Yalan Qiao, Min Luo, Qinjian Yin, Yihan Wang, Ge Zhou
{"title":"Molecular Dynamics Simulation Study on Thermal Transport in Graphyne/Polyaniline Composite System","authors":"Yalan Qiao,&nbsp;Min Luo,&nbsp;Qinjian Yin,&nbsp;Yihan Wang,&nbsp;Ge Zhou","doi":"10.1002/mats.202300023","DOIUrl":"10.1002/mats.202300023","url":null,"abstract":"<p>Graphyne (GY) is a new carbon material with excellent electrical conductivity and low thermal conductivity (TC). The doping of GY into polymers to improve the thermoelectric properties of the material has become a hot research trend. In this study, molecular dynamics (MD) and nonequilibrium MD are used to study the effect of the number of oxidation units of polyaniline (PANI) on TC and heat transfer of PANI and GY/PANI systems. The geometric structure of polymer, interaction energy, and heat transport of all systems are studied and analyzed. It is found that (1) as the number of oxidation units of PANI increases, the interchain and intrachain heat transfers of PANI are decreased thereby decreasing the heat transfer of the PANI chains; (2) the weak interaction energy at the interface hinders the heat flux transfer, and the phonon vibration of GY and PANI mismatch at the interfaces; eventually the above reasons lead to low interface TC; (3) the doping of GY can effectively reduce the TC of the system. This study provides some research ideas and theoretical exploration for the application of polymer doped with GY composites in the field of thermoelectricity.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45183914","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
Master Curve for the Dimensions of Statistical Network Polymers 统计网络聚合物尺寸的主曲线
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2023-06-28 DOI: 10.1002/mats.202300027
Hidetaka Tobita
{"title":"Master Curve for the Dimensions of Statistical Network Polymers","authors":"Hidetaka Tobita","doi":"10.1002/mats.202300027","DOIUrl":"10.1002/mats.202300027","url":null,"abstract":"<p>The graph diameter <i>D</i> is correlated with the mean-square radius of gyration <i>Rg</i><sup>2</sup> and is a useful measure to design and control the network architecture. The fraction <i>d</i> of segments located in the diameter chain, defined by <i>d</i> = <i>D</i>/<i>n</i><sub>s</sub>, where <i>n</i><sub>s</sub> is the total number of segments in the polymer, is investigated for various statistical network polymers. It is found that the relationship between <i>d</i> and the cycle rank <i>r</i> of the well-developed statistical networks follows a master curve. As a convenient measure to define the well-developed networks, the network maturity index (NMI) is proposed. The random crosslinked networks with NMI &gt; 3 are considered well-developed, but a larger value of NMI is required for the nonrandom, heterogeneous networks. With the help of prior knowledge of the relationship between <i>Rg</i><sup>2</sup> and <i>D</i>, the master curve for the relationship between the contraction factor <i>g</i> and <i>r</i> can also be determined.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2023-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202300027","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41999415","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
A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation 马来酸酐接枝聚丙烯的综合蒙特卡罗模型及实验验证
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2023-06-01 DOI: 10.1002/mats.202300018
Tomás Romero Pietrafesa, Adriana Brandolin, Claudia Sarmoria, Mariano Asteasuain
{"title":"A Comprehensive Monte Carlo Model of the Grafting of Maleic Anhydride onto Polypropylene with Experimental Validation","authors":"Tomás Romero Pietrafesa,&nbsp;Adriana Brandolin,&nbsp;Claudia Sarmoria,&nbsp;Mariano Asteasuain","doi":"10.1002/mats.202300018","DOIUrl":"10.1002/mats.202300018","url":null,"abstract":"<p>A Monte Carlo model is employed to investigate the grafting of maleic anhydride onto polypropylene using a peroxide initiator. The study aimed to develop a comprehensive model that considered a very detailed kinetic mechanism, including chain transfer to polymer, homopolymerization as well as several copolymer reactions. The relative importance of these reactions is evaluated using a sensitivity analysis, which identified homopolymerization, <i>β</i>-scission, chain grafting, and termination by disproportionation as the most influential reactions. The kinetic constants of these reactions are tuned to fit reported experimental data using the Surface Response Method. The model considers a pseudo-homogeneous reaction medium and predicts average molecular weights, degree of grafting, molecular weight distribution, and grafting distribution. Furthermore, model simulations provided useful information about the impact of initial concentrations of reactants and reaction time on the molecular properties of the grafted polymer.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44426847","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
Dynamics Responses of Graphene Nanoplatelets Reinforced Polydimethylsiloxane (PDMS) Nanocomposites: A Molecular Dynamics Study 石墨烯纳米片增强聚二甲基硅氧烷(PDMS)纳米复合材料的动力学响应:分子动力学研究
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2023-05-31 DOI: 10.1002/mats.202300021
Zheng Li, Tong Li, Kecheng Zhang, Bo Wang
{"title":"Dynamics Responses of Graphene Nanoplatelets Reinforced Polydimethylsiloxane (PDMS) Nanocomposites: A Molecular Dynamics Study","authors":"Zheng Li, Tong Li, Kecheng Zhang, Bo Wang","doi":"10.1002/mats.202300021","DOIUrl":"https://doi.org/10.1002/mats.202300021","url":null,"abstract":"","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2023-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43393041","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: 1
Dynamics Responses of Graphene Nanoplatelets-Reinforced Polydimethylsiloxane Nanocomposites: A Molecular Dynamics Study 石墨烯纳米板增强聚二甲基硅氧烷纳米复合材料的动力学响应：分子动力学研究
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2023-05-31 DOI: 10.1002/mats.202300021
Zheng Li, Tong Li, Ke Zhang, Bo Wang
{"title":"Dynamics Responses of Graphene Nanoplatelets-Reinforced Polydimethylsiloxane Nanocomposites: A Molecular Dynamics Study","authors":"Zheng Li,&nbsp;Tong Li,&nbsp;Ke Zhang,&nbsp;Bo Wang","doi":"10.1002/mats.202300021","DOIUrl":"https://doi.org/10.1002/mats.202300021","url":null,"abstract":"<p>Molecular dynamics method is employed to characterize the mechanical properties of polydimethylsiloxane (PDMS) materials reinforced by graphene nanoplatelets (GNPs). Modeling results demonstrate that the addition of GNPs to PDMS significantly improves the damping properties of PDMS at high temperatures. The underlying physical mechanism is further investigated, and it is found that the interfacial interactions between the GNPs and PDMS play a crucial role in the energy dissipation capabilities. At elevated temperatures, a decrease in the interaction energy between the GNPs and PDMS matrix is observed, increasing the interfacial shipment, and improving the energy dissipation. In addition, GNPs will reflect more impact energy at a higher temperature. This study provides valuable insights into the use of GNPs for the improvement of the damping performance of PDMS materials at high temperatures.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2023-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"50126956","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
Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo 聚谷氨酰胺二聚化在PRIME20模型中的随机逼近蒙特卡罗方法
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2023-05-30 DOI: 10.1002/mats.202200075
Christian Lauer, Wolfgang Paul
{"title":"Dimerization of Polyglutamine within the PRIME20 Model using Stochastic Approximation Monte Carlo","authors":"Christian Lauer,&nbsp;Wolfgang Paul","doi":"10.1002/mats.202200075","DOIUrl":"10.1002/mats.202200075","url":null,"abstract":"<p>This study presents a numerical investigation of the dimerization of polyglutamine homo-peptides of varying length. It employs the PRIME20 intermediate resolution protein model and studies it with a flat-histogram type Monte Carlo simulation that gives access to the thermodynamic equilibrium of this model over the complete control parameter range (for the simulations this is temperature). For densities comparable to typical in vitro experimental conditions, this study finds that the aggregation and folding of the polyglutamine chains occur concurrently. However, as a function of chain length the sequence of establishment of intra- and intermolecular hydrogen bonding contacts changes. Chains longer than about <i>N</i> = 24 polyglutamine repeat units fold first and then aggregate. This agrees well with the experimental finding that, beyond <i>N</i> = 24 the single polyglutamine chain is the critical nucleus for the aggregation of amyloid fibrils. A finite size scaling of the ordering temperatures reveals that for this chain length (and longer chains) folding occurs at physiological (respectively larger) temperatures, whereas shorter chains are disordered at physiological conditions.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2023-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/mats.202200075","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44370061","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: 1
Brownian Dynamics Investigations of the Scattering Functions of Ideal and Excluded Volume Linear Polymers in Higher Dimensions 高维理想和排除体积线性聚合物散射函数的布朗动力学研究
IF 1.4 4区 工程技术
Macromolecular Theory and Simulations Pub Date : 2023-05-25 DOI: 10.1002/mats.202300024
Khoa Dang Dinh, Marvin Bishop
{"title":"Brownian Dynamics Investigations of the Scattering Functions of Ideal and Excluded Volume Linear Polymers in Higher Dimensions","authors":"Khoa Dang Dinh,&nbsp;Marvin Bishop","doi":"10.1002/mats.202300024","DOIUrl":"10.1002/mats.202300024","url":null,"abstract":"<p>Brownian Dynamics is used to investigate the scattering functions of ideal and excluded volume linear polymers in two to seven spatial dimensions. The scattering functions for ideal and excluded volume polymers examined are in agreement with theoretical predictions in all dimensions. As the dimension is increased, the scattering functions for the excluded volume chains converge toward the ideal results. These findings indicate that excluded volume chains behave more and more as ideal ones as the dimension gets larger.</p>","PeriodicalId":18157,"journal":{"name":"Macromolecular Theory and Simulations","volume":null,"pages":null},"PeriodicalIF":1.4,"publicationDate":"2023-05-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48575350","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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