Molecular dynamics simulation study of the fracture properties of polymer nanocomposites filled with grafted nanoparticles

2019 ◽  
Vol 21 (21) ◽  
pp. 11320-11328 ◽  
Author(s):  
Fengyan Hu ◽  
Yun Nie ◽  
Fanzhu Li ◽  
Jun Liu ◽  
Yangyang Gao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Fracture Behavior ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Fracture Properties ◽  
Grafting Density ◽  
Grafted Nanoparticles ◽  
Dynamics Simulations

By employing coarse-grained molecular dynamics simulations, we investigated the fracture behavior of polymer nanocomposites (PNCs) filled with polymer-grafted nanoparticles (NPs) in detail by particularly regulating the grafting density and the length of the grafted chain.

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).

scholarly journals Formation mechanism of bound rubber in elastomer nanocomposites: a molecular dynamics simulation study

RSC Advances ◽  
2018 ◽  
Vol 8 (23) ◽  
pp. 13008-13017 ◽  
Author(s):  
Jun Liu ◽  
Haixiao Wan ◽  
Huanhuan Zhou ◽  
Yancong Feng ◽  
Liqun Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Formation Mechanism ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Bound Rubber ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

The formation mechanism of the bound rubber in elastomer nanocomposites using the coarse-grained molecular-dynamics simulations.

Molecular dynamics simulation study of linear, bottlebrush, and star-like amphiphilic block polymer assembly in solution

Soft Matter ◽  
2019 ◽  
Vol 15 (19) ◽  
pp. 3987-3998 ◽  
Author(s):  
Michiel G. Wessels ◽  
Arthi Jayaraman
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Block Polymers ◽  
Block Polymer ◽  
Polymer Architectures ◽  
Amphiphilic Block Polymers ◽  
Dynamics Simulations

In this study we investigate the effect of varying branched polymer architectures on the assembly of amphiphilic block polymers in solution using coarse-grained molecular dynamics simulations.

Study of the conformation of polyelectrolyte aggregates using coarse-grained molecular dynamics simulations

Soft Matter ◽  
2017 ◽  
Vol 13 (35) ◽  
pp. 5991-5999 ◽  
Author(s):  
Toshiki Mima ◽  
Tomoyuki Kinjo ◽  
Shunsuke Yamakawa ◽  
Ryoji Asahi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

The conformation of polyelectrolyte aggregates as a function of the backbone rigidity is investigated by coarse-grained molecular dynamics simulation.

Molecular dynamics simulation of thermo-mechanical behaviour of elastomer cross-linked via multifunctional zwitterions

2019 ◽  
Vol 21 (38) ◽  
pp. 21615-21625 ◽  
Author(s):  
Naveed Athir ◽  
Ling Shi ◽  
Sayyed Asim Ali Shah ◽  
Zhiyu Zhang ◽  
Jue Cheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Mechanical Behaviour ◽  
Mechanical Response ◽  
Polymer Chains ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Dynamics Simulations

Coarse-grained (CG) molecular dynamics simulations have been employed to study the thermo-mechanical response of a physically cross-linked network composed of zwitterionic moieties and fully flexible elastomeric polymer chains.

scholarly journals Insights from modeling into structure, entanglements, and dynamics in attractive polymer nanocomposites

Soft Matter ◽  
2021 ◽  
Author(s):  
Ahmad Moghimikheirabadi ◽  
Martin Kroger ◽  
Argyrios Karatrantos
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Coarse Grained Molecular Dynamics

Conformations, entanglements and dynamics in attractive polymer nanocomposites are investigated in this work by means of coarse-grained molecular dynamics simulation, for both weak and strong confinements, in the presence of...

scholarly journals Percolated Network of Mixed Nanoparticles with Different Sizes in Polymer Nanocomposites: A Coarse-Grained Molecular Dynamics Simulation

Materials ◽  
2021 ◽  
Vol 14 (12) ◽  
pp. 3301
Author(s):  
Xiuying Zhao ◽  
Yun Nie ◽  
Haoxiang Li ◽  
Haoyu Wu ◽  
Yangyang Gao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Percolation Threshold ◽  
Polymer Nanocomposites ◽  
Total Concentration ◽  
Research Work ◽  
Antagonistic Effect ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Contrast Effects

The size of real nanoparticles (NPs) is polydisperse which can influence the electrical property of polymer nanocomposites (PNCs). Here, we explored the percolated network of mixed NPs with different sizes (small NPs and big NPs) by adopting a molecular dynamics simulation. The simulated results reveal that the big NPs are adverse to building the percolated network compared to the small NPs. Thus, the percolation threshold becomes higher along with increasing the mixing ratio, which denotes the concentration ratio of big NPs to the total NPs. For a better understanding of it, the dispersion state and the number and the size of clusters are employed to analyze the percolated network, which can explain the percolation threshold well. Furthermore, by adopting the Sun’s theory (Macromolecules, 2009, 42, 459–463), small and big NPs exhibit a weak antagonistic effect in the simulation if their total concentration is fixed. On the one hand, the number of small NPs is larger than that of big NPs at the same concentration. In addition, one big NP can connect to more others than one small NP. These two contrast effects are responsible for it. Interestingly, the shear flow leads to more contact aggregation structure of NPs which is beneficial to build the new percolated networks. Especially, the big NPs play a more important role in forming the percolated network than small NPs. Consequently, the percolation threshold is reduced at a higher shear rate. In total, our research work provides a further understanding of how the mixed NPs with different sizes form the percolated network in polymer matrix.

Designing high thermal conductivity of cross-linked epoxy resin via molecular dynamics simulations

2020 ◽  
Vol 22 (35) ◽  
pp. 19735-19745
Author(s):  
Ran Huo ◽  
Zhiyu Zhang ◽  
Naveed Athir ◽  
Yanhao Fan ◽  
Jun Liu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Epoxy Resin ◽  
High Thermal Conductivity ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations

Coarse-grained (CG) non-equilibrium molecular dynamics simulation was used to study the thermal conductivity of a cross-linked network composed of epoxy resin (E51) and polyether amine (PEA).

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