Structure and Conformations of Polymer/SWCNT Nanocomposites

Karatrantos, Argyrios; Composto, Russell J.; Winey, Karen I.; Clarke, Nigel

doi:10.1021/ma201359s

Cited by 71 publications

(87 citation statements)

References 93 publications

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“…54,55,[77][78][79][80] The simulations performed with various starting points give similar results on the properties investigated. Resulted pair correlation functions make help to understand the distribution of various components in the composite.…”

Section: Model and Simulation Methodsmentioning

confidence: 55%

Influence of the carbon nanotube surface modification on the microstructure of thermoplastic binders

et al. 2015

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The structural properties of polymer nanocomposites based on thermoplastic polyimides filled with the surface-modified carbon nanotubes (CNT) have been studied by means of the fully-atomistic molecular-dynamics simulations. The influence of a distibution of functional carboxyl groups over the CNT surface on the polymer-matrix density distribution, and the orientational ordering of polymer chains have been investigated. It was shown that the polymer shifts far away from the nanoparticle surface with increase of the CNT modification degree. The orientational ordering of PI chains was not observed in the case of nanocomposites filled with modified CNTs where carboxyl groups are distributed uniformly on the surface. However, in case of the edge-modified CNTs the polymer can interact with CNT surface; such edge-modified nanoparticle induces orientational ordering of crystallisable polyimide chains that can be considered as an initial stage of the polymer-matrix crystallization.

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Section: Model and Simulation Methodsmentioning

confidence: 55%

Influence of the carbon nanotube surface modification on the microstructure of thermoplastic binders

et al. 2015

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“…The change in PI and CNT morphologies from their equilibrium state can be monitored. Karatrantos et al investigated the relationship between the structure of aggregated CNT and enhancement of mechanical properties . Farhadinia et al attributed an increase in the mechanical modulus to the self‐aggregation of CNT .…”

Section: Resultsmentioning

confidence: 99%

Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self‐Avoiding Model on Mechanical Properties

Ketkaew

Tantirungrotechai

2018

Macro Theory & Simulations

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Dissipative particle dynamics (DPD) is used to predict the mechanical properties of crosslinking‐polyisoprene (PI) reinforced by single‐walled carbon nanotube (SWCNT). The role of the increasing concentration of SWCNT up to 8% in morphology of PI composite is investigated. The carbon nanotube (CNT) restricts the polymer movement as indicated by the reduction of mean square displacement and the end‐to‐end distance. The analysis of CNT bundle reveals that the CNT forms bundle of many sizes depending on its concentration. The mechanical reinforcement of the PI composites is attributed to the restricted motion of crosslinked entangled polyisoprene and to the alignment of aggregated CNT along the elongation direction. However, the DPD alone fails to account for the change in Young's modulus of the composite system as a function of the SWCNT concentration. Using the modified segmental repulsive potential (mSRP), which prevents polymeric chain crossing and enhances polymer entanglement, can address this shortcoming. The mSRP is necessary for correct description of mechanical reinforcement in a polymer composite system. To obtain quantitative agreement with the experimental modulus, the polyisoprene interaction parameter is modified from the published value by 10%. This modified parameter is found to work well for the simulation of polyisoprene composites.

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“…Fig. 69 Karatrantos et al 70 Fig. The assignment to the different shells is based on the center-of-mass of the chains.…”

Section: Chain Conformation and Orientationmentioning

confidence: 99%

Interfacial thermal transport and structural preferences in carbon nanotube–polyamide-6,6 nanocomposites: how important are chemical functionalization effects?

Gharib-Zahedi

Tafazzoli

Böhm

et al. 2015

Phys. Chem. Chem. Phys.

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We employ reverse nonequilibrium molecular dynamics simulations to investigate the interfacial heat transfer in composites formed by an ungrafted or a grafted carbon nanotube which is surrounded by oligomeric polyamide-6,6 chains. The structural properties of the polymer matrix and the grafted chains are also studied. The influence of the grafting density, the length of the grafted chains as well as their chemical composition on the interfacial thermal conductivity (λi) are in the focus of our computational study. For the considered grafted polyethylene and polyamide chains we do not find a sizeable difference in the observed λi values. In contrast to this insensitivity, we predict a rather strong influence on λi by the grafting density and the length of the grafted chains. This dependence is an outcome of modifications in the structural properties of the polymer matrix as well as the grafted chains. Functionalization of the nanotube has a sizeable influence on the interfacial thermal conductivity. Its enhancement is caused by the chemical bonds between the nanotube and grafted chain atoms which reduce the number of Kapitza resistances hindering the heat transfer in polymer samples. The phonon density of states profiles confined to the bonded nanotube and the grafted chain atoms are used to emphasize the phonon support of the thermal conductivity in nanocomposites with grafted tubes. Strategies to tailor nanotube containing composites with higher thermal conductivities than that realized in the bare polymer are shortly touched.

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Structure and Conformations of Polymer/SWCNT Nanocomposites

Cited by 71 publications

References 93 publications

Influence of the carbon nanotube surface modification on the microstructure of thermoplastic binders

Influence of the carbon nanotube surface modification on the microstructure of thermoplastic binders

Dissipative Particle Dynamics Study of SWCNT Reinforced Natural Rubber Composite System: An Important Role of Self‐Avoiding Model on Mechanical Properties

Interfacial thermal transport and structural preferences in carbon nanotube–polyamide-6,6 nanocomposites: how important are chemical functionalization effects?

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