Coarse-Grained Modeling of Polymer Nanocomposites: Field-Theoretic Simulations

2020 ◽  
pp. 45-79
Author(s):  
Jason P. Koski ◽  
Huikuan Chao ◽  
Christian Tabedzki ◽  
Robert A. Riggleman
Keyword(s):  
Polymer Nanocomposites ◽  
Coarse Grained

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.

scholarly journals Importance of Interface in the Coarse-Grained Model of CNT /Epoxy Nanocomposites

Nanomaterials ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1479 ◽  
Author(s):  
Ke Duan ◽  
Li Li ◽  
Fei Wang ◽  
Weishuang Meng ◽  
Yujin Hu ◽  
...  
Keyword(s):  
Polymer Nanocomposites ◽  
Cohesive Energy ◽  
Load Transfer ◽  
Interaction Strength ◽  
Coarse Graining ◽  
Thermomechanical Properties ◽  
Coarse Grained ◽  
Strength Parameter ◽  
Coarse Grained Model ◽  
Transfer Behavior

Interface interactions play a crucial role in determining the thermomechanical properties of carbon nanotubes (CNTs)/polymer nanocomposites. They are, however, poorly treated in the current multi-scale coarse-grained (CG) models. To develop suitable CG models of CNTs/polymer nanocomposites, we demonstrate the importance of two aspects for the first time, that is, preserving the interfacial cohesive energy and reproducing the interface load transfer behavior of all-atomistic (AA) systems. Our simulation results indicate that, for CNTs/polymer nanocomposites, the interface cohesive energy and the interface load transfer of CG models are generally inconsistent with their AA counterparts, revealing significant deviations in their predicted mechanical properties. Fortunately, such inconsistency can be “corrected” by phenomenologically adjusting the cohesive interaction strength parameter of the interface LJ potentials in conjunction with choosing a reasonable degree of coarse-graining of incorporated CNTs. We believe that the problem studied here is general for the development of the CG models of nanocomposites, and the proposed strategy used in present work may be applied to polymer nanocomposites reinforced by other nanofillers.

Distributed Multiscale Simulations of Clay-Polymer Nanocomposites

2012 ◽  
Vol 1470 ◽  
Author(s):  
James Suter ◽  
Derek Groen ◽  
Lara Kabalan ◽  
Peter V. Coveney
Keyword(s):  
Polymer Nanocomposites ◽  
System Size ◽  
Multiscale Simulation ◽  
Coarse Grained ◽  
Mechanical Resistance ◽  
Clay Platelet ◽  
Length Scales ◽  
Molecular Arrangement ◽  
Wide Range ◽  
Clay Platelets

ABSTRACTThe mechanical enhancement of polymers when clay nanoparticles are dispersed within it depends on factors over various length scales; for example, the orientation of the clay platelets in the polymer matrix will affect the mechanical resistance of the composite, while at the shortest scale the molecular arrangement and the adhesion energy of the polymer molecules in the galleries and the vicinity of the clay-polymer interface will also affect the overall mechanical properties.In this paper, we address the challenge of creating a hierarchal multiscale modelling scheme to traverse a sufficiently wide range of time and length scales to simulate clay-polymer nanocomposites effectively. This scheme varies from the electronic structure (to capture the polymer – clay interactions, especially those of the reactive clay edges) through classical atomistic molecular dynamics to coarse-grained models (to capture the long length scale structure).Such a scenario is well suited to distributed computing with each level of the scheme allocated to a suitable computational resource. We describe how the e-infrastructure and tools developed by the MAPPER (Multiscale Applications on European e-Infrastructures) project facilitates our multiscale scheme. Using this new technology, we have simulated clay-polymer systems containing up to several million atoms/particles. This system size is firmly within the mesoscopic regime, containing several clay platelets with the edges of the platelets explicitly resolved. We show preliminary results of a “bottom-up” multiscale simulation of a clay platelet dispersion in poly(ethylene) glycol.

Coarse-Grained Simulations of Penetrant Transport in Polymer Nanocomposites

2011 ◽  
Vol 44 (24) ◽  
pp. 9839-9851 ◽  
Author(s):  
Victor Pryamitsyn ◽  
Benjamin Hanson ◽  
Venkat Ganesan
Keyword(s):  
Polymer Nanocomposites ◽  
Coarse Grained ◽  
Coarse Grained Simulations

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.

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.

scholarly journals Martini Coarse-Grained Model for Clay–Polymer Nanocomposites

2019 ◽  
Vol 123 (42) ◽  
pp. 9011-9023 ◽  
Author(s):  
Parvez Khan ◽  
Gaurav Goel
Keyword(s):  
Polymer Nanocomposites ◽  
Coarse Grained ◽  
Coarse Grained Model
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