Molecular dynamics simulations of active entangled polymers reptating a mesh

被引:8
|
作者
Tejedor, Andres R. [1 ]
Carracedo, Raquel [1 ]
Ramirez, Jorge [1 ]
机构
[1] Univ Politecn Madrid, Dept Chem Engn, Jose Gutierrez Abascal 2, Madrid 28006, Spain
关键词
Active matter; Entangled polymers; Active polymers; NEUTRON SPIN-ECHO; MICROSCOPIC THEORY; MODEL; SYSTEMS; MOTION; MELTS; PATH; EQUILIBRATION; TOPOLOGY; RHEOLOGY;
D O I
10.1016/j.polymer.2023.125677
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 ; 080501 ; 081704 ;
摘要
The dynamics of active entangled chains using molecular dynamics simulations of a modified Kremer-Grest model. The active chains are diluted in a mesh of very long passive linear chains, to avoid constraint release effects, and an active force is applied to the monomers in a way that it imparts a constant polar drift velocity along the primitive path. The simulation results show that, over a wide range of activity values, the conformational properties of the chains and the tubes are not affected, but the dynamics of the chains are strongly modified. Despite not having an explicit tube, the simulations verify the predictions of the active reptation theory very accurately, including a diffusion coefficient that becomes independent of the molecular weight at moderate values of the activity and a relaxation that results in low viscosity. Overall, this work provides information on the study of active entangled polymers, giving a route map for studying this phenomenon and an efficient way of simulating linear active polymers with a markedly preferential direction along the contour that reproduces the physics of active reptation theory.
引用
收藏
页数:12
相关论文
共 50 条
  • [31] Molecular dynamics simulations of morphology and dynamics in ion-containing polymers
    Frischknecht, Amalie
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254
  • [32] Dynamics and rheology of entangled linear polymers
    Koga, Jiro
    Kimura, Kei
    Homma, Shunji
    CHEMICAL ENGINEERING SCIENCE, 2007, 62 (09) : 2330 - 2335
  • [33] Constraint release in entangled binary blends of linear polymers: A molecular dynamics study
    Wang, Zuowei
    Larson, Ronald G.
    MACROMOLECULES, 2008, 41 (13) : 4945 - 4960
  • [34] Dynamics of entangled solutions of associating polymers
    Rubinstein, M
    Semenov, AN
    MACROMOLECULES, 2001, 34 (04) : 1058 - 1068
  • [35] Primitive path identification and statistics in molecular dynamics simulations of entangled polymer melts
    Zhou, Q
    Larson, RG
    MACROMOLECULES, 2005, 38 (13) : 5761 - 5765
  • [36] Molecular theory of rheology of entangled polymers
    Uneyama, Takashi
    Kobunshi, 2011, 60 (04) : 199 - 200
  • [37] Parameterization of electrostatic interactions for molecular dynamics simulations of heterocyclic polymers
    Nazarychev, Victor M.
    Larin, Sergey V.
    Yakimansky, Alexander V.
    Lukasheva, Natalia V.
    Gurtovenko, Andrey A.
    Gofman, Iosif V.
    Yudin, Vladimir E.
    Svetlichnyi, Valentin M.
    Kenny, Jose M.
    Lyulin, Sergey V.
    JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 2015, 53 (13) : 912 - 923
  • [38] Cavitation in crosslinked polymers: Molecular dynamics simulations of network formation
    Zee, Malia
    Feickert, Aaron J.
    Kroll, D. M.
    Croll, S. G.
    PROGRESS IN ORGANIC COATINGS, 2015, 83 : 55 - 63
  • [39] Material property prediction of thermoset polymers by molecular dynamics simulations
    Chunyu Li
    Eric Coons
    Alejandro Strachan
    Acta Mechanica, 2014, 225 : 1187 - 1196
  • [40] Determining the Dielectric Losses in Polymers by Using Molecular Dynamics Simulations
    Jambeck, Joakim P. M.
    Unge, Mikael
    Laihonen, Sari
    2015 IEEE CONFERENCE ON ELECTRICAL INSULATION AND DIELECTRIC PHENOMENA (CEIDP), 2015, : 146 - 149