2013
DOI: 10.1021/la4028496
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Computational Study of Nanoparticle Dispersion and Spatial Distribution in Polymer Matrix under Oscillatory Shear Flow

Abstract: In this work, nonequilibrium molecular dynamics simulations were performed to investigate the dispersion and spatial distribution of spherical nanoparticles (NPs) in polymer matrix under oscillatory shear flow. We systematically analyzed the influences of four important factors that consist of NP-polymer interfacial strength, volume fraction of NPs, shear conditions, and polymer chain length. The simulation results showed that the oscillatory shear can greatly improve the dispersion of NPs, especially for the … Show more

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Cited by 30 publications
(23 citation statements)
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“…In other words, imposing a flow field allows for a wider range of   0 , g Ra to lie within the miscible region, in line with previous research. 7,[22][23][24][25] According to our model, therefore, flow allows for a better dispersion of spherical fillers in PNCs.…”
Section: Resultsmentioning
confidence: 99%
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“…In other words, imposing a flow field allows for a wider range of   0 , g Ra to lie within the miscible region, in line with previous research. 7,[22][23][24][25] According to our model, therefore, flow allows for a better dispersion of spherical fillers in PNCs.…”
Section: Resultsmentioning
confidence: 99%
“…by choosing a system with favourable hydrogen bonding interactions like a poly(2-vinylpyridine)/silica system 20 or by chain grafting to gain from the favourable interactions between grafted chains and polymer matrix. 5,6,11,21 However, surface modification can lead to loss of material properties, 22 and for this reason the application of mechanical stresses (which have been shown to assist in breaking up NP aggregates allowing for better NP dispersion 7,[22][23][24][25] ) is usually preferred. A common process is melt-blending by shear, a very attractive approach both from an economic and an environmental point of view (since solvents are not required during processing 26 ) producing nanocomposites with highly dispersed NPs.…”
mentioning
confidence: 99%
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“…Following previous work, 31 the standard bead-spring model proposed by Kremer and Grest 32 was adopted to represent the polymer chain in the simulations. In this model, each bond would correspond to n = 3-6 covalent bonds along the backbone of a realistic chemical chain when mapping the coarse-grained model to a real polymer.…”
Section: Models and Simulation Methodsmentioning
confidence: 99%
“…For these reasons, coarse-grained models which group atoms or molecules into single particles have been widely adopted to investigate the sheared PNC systems. [40][41][42][43][44][45][46][47][48][49][50][51][52] Although these models are of much lower resolution than atomistic, they still can describe the microscopic nature of the systems at length scales comparable to the intermolecular distances. However, up to now, there still no study related to the investigation of functionalized polymer/NP systems under shear.…”
Section: Introductionmentioning
confidence: 99%