Role of nanoparticle network in polymer mechanical reinforcement: Insights from molecular dynamics simulations

2021 ◽  
Author(s):  
Xiu Li ◽  
Ziwei Li ◽  
Jianxiang Shen ◽  
Zijian Zheng ◽  
Jun Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
High Performance ◽  
Polymer Matrices ◽  
Coarse Grained ◽  
Mechanical Reinforcement ◽  
High Performance Polymer ◽  
Dynamics Simulations

Fully understanding the mechanism by which nanoparticles (NPs) strengthen polymer matrices is crucial for fabricating high-performance polymer nanocomposites (PNCs). Herein, coarse-grained molecular dynamics simulations were adopted to explicitly investigate the...

Revisiting stress–strain behavior and mechanical reinforcement of polymer nanocomposites from molecular dynamics simulations

2020 ◽  
Vol 22 (29) ◽  
pp. 16760-16771 ◽  
Author(s):  
Jianxiang Shen ◽  
Xiangsong Lin ◽  
Jun Liu ◽  
Xue Li
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Md Simulations ◽  
Coarse Grained ◽  
Stress Strain ◽  
Mechanical Reinforcement ◽  
Strain Behavior ◽  
Nanoparticle Interactions ◽  
Dynamics Simulations

Through coarse-grained MD simulations, the effects of nanoparticle properties, polymer–nanoparticle interactions, chain crosslinks and temperature on the stress–strain behavior and mechanical reinforcement of PNCs are comprehensively investigated.

Designing high performance polymer nanocomposites by incorporating robustness-controlled polymeric nanoparticles: insights from molecular dynamics

2022 ◽  
Author(s):  
Guangyi Hou ◽  
Sai Li ◽  
Jun Liu ◽  
Yun-Xuan Weng ◽  
Liqun Zhang
Keyword(s):  
Molecular Dynamics ◽  
Polymer Nanocomposites ◽  
High Performance ◽  
Polymeric Nanoparticles ◽  
Polymer Nanoparticles ◽  
Polymer Matrices ◽  
Interesting Topic ◽  
High Performance Polymer

Introducing polymer nanoparticles into polymer matrices is an interesting topic, and the robustness of polymeric nanoparticles is very crucial for the properties of polymer nanocomposites (PNCs). In this study, by...

scholarly journals Structure and dynamics of liposomes designed for drug delivery: coarse-grained molecular dynamics simulations to reveal the role of lipopolymer incorporation

RSC Advances ◽  
2020 ◽  
Vol 10 (7) ◽  
pp. 3745-3755 ◽  
Author(s):  
Mohammed Lemaalem ◽  
Nourddine Hadrioui ◽  
Abdelali Derouiche ◽  
Hamid Ridouane
Keyword(s):  
Drug Delivery ◽  
Molecular Dynamics ◽  
Polyethylene Glycol ◽  
Molecular Dynamics Simulations ◽  
Coarse Grained ◽  
Structure And Dynamics ◽  
Statistical Ensembles ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

In this work, coarse-grained molecular dynamics simulations are carried out in NPTH and NVTE statistical ensembles in order to study the structure and dynamics properties of liposomes coated with polyethylene glycol (PEG).

scholarly journals Tailoring the mechanical properties of polymer nanocomposites via interfacial engineering

2019 ◽  
Vol 21 (34) ◽  
pp. 18714-18726 ◽  
Author(s):  
Naishen Gao ◽  
Guanyi Hou ◽  
Jun Liu ◽  
Jianxiang Shen ◽  
Yangyang Gao ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Coarse Grained ◽  
Enhancement Effect ◽  
Interfacial Engineering ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

Using coarse-grained molecular-dynamics simulations, we have successfully fabricated ideal, mechanically-interlocked polymer nanocomposites exhibiting a significant mechanical enhancement effect.

scholarly journals Investigation of the properties of nanographene in polymer nanocomposites through molecular simulations: dynamics and anisotropic Brownian motion

2019 ◽  
Vol 21 (43) ◽  
pp. 23843-23854 ◽  
Author(s):  
Anastassia N. Rissanou ◽  
Petra Bačová ◽  
Vagelis Harmandaris
Keyword(s):  
Molecular Dynamics ◽  
Brownian Motion ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Dynamical Behavior ◽  
Molecular Simulations ◽  
Polymer Matrices ◽  
Dynamics Simulations

The dynamical behavior of nanographene sheets dispersed in polymer matrices is investigated through united-atom molecular dynamics simulations.

Molecular dynamics simulations of the structural, mechanical and visco-elastic properties of polymer nanocomposites filled with grafted nanoparticles

2015 ◽  
Vol 17 (11) ◽  
pp. 7196-7207 ◽  
Author(s):  
Jianxiang Shen ◽  
Jun Liu ◽  
Haidong Li ◽  
Yangyang Gao ◽  
Xiaolin Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Nanocomposites ◽  
Chain Length ◽  
Elastic Properties ◽  
Coarse Grained ◽  
Grafting Density ◽  
Grafted Nanoparticles ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

In this work we have adopted coarse-grained molecular dynamics simulations to systematically investigate the effects of the grafting density and the grafted chain length on the structural, mechanical and visco-elastic properties of polymer nanocomposites (PNCs).

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