scholarly journals Molecular dynamics simulation of the viscoelasticity of polymer nanocomposites under oscillatory shear: effect of interfacial chemical coupling

RSC Advances ◽  
2018 ◽  
Vol 8 (15) ◽  
pp. 8141-8151 ◽  
Author(s):  
Ziwei Li ◽  
Jun Liu ◽  
Zhiyu Zhang ◽  
Yangyang Gao ◽  
Li Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Viscoelastic Properties ◽  
Oscillatory Shear ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Shear Effect ◽  
Focus Attention ◽  
Chemical Coupling

In this work by adopting coarse-grained molecular dynamics simulation, we focus attention on investigating the effect of the chemical coupling between polymer and nanoparticles (NPs) on the viscoelastic properties of polymer nanocomposites (PNCs).

Investigation of the Microscopic Viscoelastic Property for Cross-linked Polymer Network by Molecular Dynamics Simulation

2011 ◽  
Vol 39 (1) ◽  
pp. 44-58 ◽  
Author(s):  
Y. Masumoto ◽  
Y. Iida
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Analytical Method ◽  
Viscoelastic Properties ◽  
Polymer Network ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
The Cross ◽  
Microscopic Dynamic ◽  
Coarse Grained Molecular Dynamics

Abstract The purpose of this work is to develop a new analytical method for simulating the microscopic mechanical property of the cross-linked polymer system using the coarse-grained molecular dynamics simulation. This new analytical method will be utilized for the molecular designing of the tire rubber compound to improve the tire performances such as rolling resistance and wet traction. First, we evaluate the microscopic dynamic viscoelastic properties of the cross-linked polymer using coarse-grained molecular dynamics simulation. This simulation has been conducted by the coarse-grained molecular dynamics program in the OCTA) (http://octa.jp/). To simplify the problem, we employ the bead-spring model, in which a sequence of beads connected by springs denotes a polymer chain. The linear polymer chains that are cross-linked by the cross-linking agents express the three-dimensional cross-linked polymer network. In order to obtain the microscopic dynamic viscoelastic properties, oscillatory deformation is applied to the simulation cell. By applying the time-temperature reduction law to this simulation result, we can evaluate the dynamic viscoelastic properties in the wide deformational frequency range including the rubbery state. Then, the stress is separated into the nonbonding stress and the bonding stress. We confirm that the contribution of the nonbonding stress is larger at lower temperatures. On the other hand, the contribution of the bonding stress is larger at higher temperatures. Finally, analyzing a change of microscopic structure in dynamic oscillatory deformation, we determine that the temperature/frequency dependence of bond stress response to a dynamic oscillatory deformation depends on the temperature dependence of the average bond length in the equilibrium structure and the temperature/frequency dependence of bond orientation. We show that our simulation is a useful tool for studying the microscopic properties of a cross-linked polymer.

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.

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.

Sliding Dynamics of Ring on Polymer in Rotaxane: A Coarse-Grained Molecular Dynamics Simulation Study

2019 ◽  
Vol 52 (10) ◽  
pp. 3787-3793 ◽  
Author(s):  
Yusuke Yasuda ◽  
Masatoshi Toda ◽  
Koichi Mayumi ◽  
Hideaki Yokoyama ◽  
Hiroshi Morita ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Sliding Dynamics ◽  
Coarse Grained Molecular Dynamics
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