Insights into traction-separation phenomena of graphene-cis-1,4-polyisoprene interface using molecular dynamics

被引：21

作者：

Jose, Jeeno ^{[1
]}

Varkey, Bijo T. ^{[2
]}

Swaminathan, Narasimhan ^{[1
]}

机构：

[1] Indian Inst Technol Madras, Dept Mech Engn, Madras 600036, Tamil Nadu, India

[2] MRF Ltd, R&D Ctr, Madras 600019, Tamil Nadu, India

来源：

POLYMER | 2017年 / 122卷

关键词：

Nano composites; Polymer-matrix composites (PMCs); Interfacial strength; Mechanical properties; Porosity/voids; Modelling; GROWN CARBON NANOFIBER; NANOTUBE PULL-OUT; GLASS-TRANSITION; VISCOELASTIC PROPERTIES; MECHANICAL-PROPERTIES; TOPOLOGICAL ANALYSIS; FILLER INTERACTIONS; AMORPHOUS POLYMERS; ATOMISTIC MODELS; SIMULATION;

D O I：

10.1016/j.polymer.2017.06.038

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

Detailed investigations of graphene-cis-1,4-polyisoprene (PI) interfacial traction-separation (tau-delta) behavior and its causative phenomena in the molecular scale are addressed in this work, using Molecular Dynamics (MD) simulations. Configurations of dense amorphous cis-1,4-PI network have been generated and validated. Effects of temperature, separation rate and compressive load on tau-delta behavior are studied. The molecular level physics during interface separation in opening mode is explained using void dynamics and chain straightening. It is found that the evolution of voids and tau-delta behavior are strongly correlated at quasistatic separation rate. Interestingly, a viscous behavior is seen to develop at the interface as the separation rate increases. The magnitude of traction in the opening mode is higher than that in the sliding mode by nearly two orders of magnitude. It is also seen that the amount of polymer bound to graphene following complete separation in opening mode was independent of temperature, while it decreased with increase in separation rate. (C) 2017 Elsevier Ltd. All rights reserved.

引用

页码：280 / 295

页数：16

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