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 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.

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 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.

scholarly journals Molecular dynamics simulation of vascular network formation

2009 ◽  
Vol 2009 (05) ◽  
pp. P05013 ◽  
Author(s):  
Paolo Buttà ◽  
Fiammetta Cerreti ◽  
Vito D P Servedio ◽  
Livio Triolo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Network Formation ◽  
Vascular Network ◽  
Dynamics Simulation

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

EFFECT OF THE NANOFILLER SHAPE ON THE CONDUCTIVE NETWORK FORMATION OF POLYMER NANOCOMPOSITES VIA A COARSE-GRAINED SIMULATION

2018 ◽  
Vol 91 (4) ◽  
pp. 757-766 ◽  
Author(s):  
Fanzhu Li ◽  
Huan Zhang ◽  
Tiantian Li ◽  
Jun Liu ◽  
Yangyang Gao ◽  
...  
Keyword(s):  
Polymer Nanocomposites ◽  
Network Formation ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Radius Of Gyration ◽  
Conductive Network ◽  
The Matrix ◽  
Dispersion State ◽  
Conductive Property ◽  
The Relationship

ABSTRACT It is very important to improve the electrical conductivity of polymer nanocomposites, which can widen their application. The effect of the nanofiller shape on the relationship between the nanofiller microstructure and the conductive probability of the nanofiller filled polymer nanocomposites (PNCs) has been investigated in detail by employing a coarse-grained molecular dynamics simulation. Four kinds of nanofiller shapes are considered: rod filler, Y filler, X filler, and sphere filler. First, the mean square radius of gyration gradually decreases from rod filler, Y filler, X filler, to sphere filler, which reflects the highest aspect ratio for rod filler. Meanwhile, the dispersion state of the nanofiller is relatively uniform in the matrix. The conductive probability (denoted by the formation probability of the conductive network) is adopted to stand for the conductive property. The results show that the conductive probability gradually decreases from rod filler, Y filler, X filler, to sphere filler, which is attributed to their gradually decreased size. In summary, the nanofiller shape affects the electric conductive property of PNCs.

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