{"title":"高斯半柔性聚合物中标记单体的广义朗之万方程。","authors":"Xavier Durang, Chan Lim, Jae-Hyung Jeon","doi":"10.1063/5.0229919","DOIUrl":null,"url":null,"abstract":"<p><p>In this study, we present a comprehensive analysis of the motion of a tagged monomer within a Gaussian semiflexible polymer model. We carefully derived the generalized Langevin equation (GLE) that governs the motion of a tagged central monomer. This derivation involves integrating out all the other degrees of freedom within the polymer chain, thereby yielding an effective description of the viscoelastic motion of the tagged monomer. A critical component of our analysis is the memory kernel that appears in the GLE. By examining this kernel, we characterized the impact of bending rigidity on the non-Markovian diffusion dynamics of the tagged monomer. Furthermore, we calculated the mean-squared displacement of the tagged monomer using the derived GLE. Our theoretical findings were corroborated by the Langevin dynamics simulation and scaling theory. Our results not only show remarkable agreement with previously known results in certain limiting cases but also provide dynamic features over the entire timescale.</p>","PeriodicalId":15313,"journal":{"name":"Journal of Chemical Physics","volume":"161 24","pages":""},"PeriodicalIF":3.1000,"publicationDate":"2024-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Generalized Langevin equation for a tagged monomer in a Gaussian semiflexible polymer.\",\"authors\":\"Xavier Durang, Chan Lim, Jae-Hyung Jeon\",\"doi\":\"10.1063/5.0229919\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>In this study, we present a comprehensive analysis of the motion of a tagged monomer within a Gaussian semiflexible polymer model. We carefully derived the generalized Langevin equation (GLE) that governs the motion of a tagged central monomer. This derivation involves integrating out all the other degrees of freedom within the polymer chain, thereby yielding an effective description of the viscoelastic motion of the tagged monomer. A critical component of our analysis is the memory kernel that appears in the GLE. By examining this kernel, we characterized the impact of bending rigidity on the non-Markovian diffusion dynamics of the tagged monomer. Furthermore, we calculated the mean-squared displacement of the tagged monomer using the derived GLE. Our theoretical findings were corroborated by the Langevin dynamics simulation and scaling theory. Our results not only show remarkable agreement with previously known results in certain limiting cases but also provide dynamic features over the entire timescale.</p>\",\"PeriodicalId\":15313,\"journal\":{\"name\":\"Journal of Chemical Physics\",\"volume\":\"161 24\",\"pages\":\"\"},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-12-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Physics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0229919\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1063/5.0229919","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Generalized Langevin equation for a tagged monomer in a Gaussian semiflexible polymer.
In this study, we present a comprehensive analysis of the motion of a tagged monomer within a Gaussian semiflexible polymer model. We carefully derived the generalized Langevin equation (GLE) that governs the motion of a tagged central monomer. This derivation involves integrating out all the other degrees of freedom within the polymer chain, thereby yielding an effective description of the viscoelastic motion of the tagged monomer. A critical component of our analysis is the memory kernel that appears in the GLE. By examining this kernel, we characterized the impact of bending rigidity on the non-Markovian diffusion dynamics of the tagged monomer. Furthermore, we calculated the mean-squared displacement of the tagged monomer using the derived GLE. Our theoretical findings were corroborated by the Langevin dynamics simulation and scaling theory. Our results not only show remarkable agreement with previously known results in certain limiting cases but also provide dynamic features over the entire timescale.
期刊介绍：
The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance.
Topical coverage includes:
Theoretical Methods and Algorithms
Advanced Experimental Techniques
Atoms, Molecules, and Clusters
Liquids, Glasses, and Crystals
Surfaces, Interfaces, and Materials
Polymers and Soft Matter
Biological Molecules and Networks.
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