Destruction and recovery of a nanorod conductive network in polymer nanocomposites via molecular dynamics simulation

Soft Matter ◽  
2016 ◽  
Vol 12 (12) ◽  
pp. 3074-3083 ◽  
Author(s):  
Yangyang Gao ◽  
Dapeng Cao ◽  
Youping Wu ◽  
Jun Liu ◽  
Liqun Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Dynamics Simulation ◽  
Conductive Network

Molecular dynamics simulation of the electrical conductive network formation of polymer nanocomposites by utilizing diblock copolymer-mediated nanoparticles

Soft Matter ◽  
2019 ◽  
Vol 15 (31) ◽  
pp. 6331-6339 ◽  
Author(s):  
Yangyang Gao ◽  
Xiaohui Duan ◽  
Peng Jiang ◽  
Huan Zhang ◽  
Jun Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electrical Conductivity ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Diblock Copolymer ◽  
Network Formation ◽  
Dynamics Simulation ◽  
Conductive Network ◽  
High Electrical Conductivity ◽  
Simple Method

It is a simple method to utilize diblock copolymer-mediated nanoparticles to control the conductive network formation, which can help to design the nanocomposites with the high electrical conductivity, especially the anisotropy.

Molecular dynamics simulation of the electrical conductive network formation of polymer nanocomposites with polymer-grafted nanorods

2018 ◽  
Vol 20 (34) ◽  
pp. 21822-21831 ◽  
Author(s):  
Fanzhu Li ◽  
Xiaohui Duan ◽  
Huan Zhang ◽  
Bin Li ◽  
Jun Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electrical Conductivity ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Network Formation ◽  
Dynamics Simulation ◽  
Conductive Network ◽  
Effective Strategy ◽  
High Electrical Conductivity ◽  
And Control

Grafting chains on the surface of a filler is an effective strategy to tune and control the filler conductive network, which can be utilized to fabricate polymer nanocomposites (PNCs) with high electrical conductivity.

Molecular insights into the effect of graphene packing on mechanical behaviors of graphene reinforced cis-1,4-polybutadiene polymer nanocomposites

2017 ◽  
Vol 19 (33) ◽  
pp. 22417-22433 ◽  
Author(s):  
Yishuo Guo ◽  
Jun Liu ◽  
Youping Wu ◽  
Liqun Zhang ◽  
Zhao Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Uniaxial Tension ◽  
Polymer Nanocomposites ◽  
Chain Structure ◽  
Dynamics Simulation ◽  
Mechanical Behaviors ◽  
Structure Dynamics

We adopt molecular dynamics simulation to study the graphene packing patterns on chain structure, dynamics, uniaxial tension and visco-elastic behaviors.

Molecular dynamics simulation of dispersion and aggregation kinetics of nanorods in polymer nanocomposites

Polymer ◽  
2014 ◽  
Vol 55 (5) ◽  
pp. 1273-1281 ◽  
Author(s):  
Yangyang Gao ◽  
Jun Liu ◽  
Jianxiang Shen ◽  
Liqun Zhang ◽  
Dapeng Cao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Dynamics Simulation ◽  
Aggregation Kinetics ◽  
Kinetics Of

scholarly journals Rheological Behavior of Polymer Nanocomposites Filled with Spherical Nanoparticles: Insights from Molecular Dynamics Simulation

2021 ◽  
Author(s):  
Haoxiang Li ◽  
Haoyu WU ◽  
Wenfeng Zhang ◽  
Xiuying Zhao ◽  
Yangyang Gao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Shear Viscosity ◽  
Rheological Behavior ◽  
Molecular Level ◽  
Dynamics Simulation ◽  
Mean Square ◽  
Shear Rates ◽  
The Mean

<div><div>It is very urgent to understand the rheological behavior of polymer nanocomposites (PNCs) on the molecular level, which is very important for their processing and application. Thus, here the reverse nonequilibrium molecular dynamics simulation isemployed to explore it by tuning the nanoparticle (NP) concentration, the polymer-NPinteraction and the NP size. The shear viscosity (η~-m) exhibits a power law with theshear rate where m varies from 0.42 to 0.53 at high shear rates. By adopting the Carreau-Yasuda model, the obtained zero-shear viscosity gradually rises with increasing the NPconcentration, polymer-NP interaction or reducing the NP size. This is attributed to thestrong adsorption of chains by NPs and the formed network, which leads to the retarded dynamics. In addition, both the first and second normal stress differences also show power laws on the shear rates. The chains are gradually extended as the increase of shear rates, which is characterized by the mean-square end-to-end distance and the mean square radius of gyration. Especially, the evolution process of the NP network and the polymer- NP network is analyzed to deeply understand the shear thinning behavior. The number ofthe direct contact structure of NPs increases while the number of polymer-NP bridgedstructure is reduced. This is further proved by the increase of the formation probability of the NP network and the decrease of the polymer-NP interaction energy. Finally, the chain dynamics is found to be enhanced due to the shear flow. In summary, this work provides a further understanding on the mechanism of the shear thinning of PNCs on the molecular level. <br></div></div>

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