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Issue 22, 2013
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Simulating the miscibility of nanoparticles and polymer melts

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While the miscibility and spatial dispersion of nanoparticles (NPs) in a polymer melt critically affects the properties of the resulting nanocomposite, little simulation work exists on understanding this critical issue. We use isothermal–isobaric ensemble simulations and show that larger NPs disperse more easily than small NPs, implying the relative dominance of NP–polymer attractions over depletion-induced inter-NP attractions. Similarly, polymer chain length only plays a secondary role, probably because the entropic, depletion-induced inter-NP attractions only occur over length scales comparable to the correlation length in the melt, namely the segment size, σ. Importantly, no NP self-assembly is observed, and the only transition that occurs for polymer systems with large enough NPs (σNP ≥ 6σ) is of a purely, first-order solid–fluid type. This result follows from the fact that the range of effective attractions between the NPs, δ = σ/σNP, is short enough to preclude a vapor–liquid transition. This finding is given more weight since an equivalent sticky sphere model can reproduce the essence of our simulations. The observed behavior is captured by an effective two-body, polymer-mediated, inter-NP interaction potential, a surprising result in light of conventional wisdom in this field which implies the importance of many body effects.

Graphical abstract: Simulating the miscibility of nanoparticles and polymer melts

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Article information

12 Feb 2013
04 Apr 2013
First published
23 Apr 2013

Soft Matter, 2013,9, 5417-5427
Article type

Simulating the miscibility of nanoparticles and polymer melts

D. Meng, S. K. Kumar, S. Cheng and G. S. Grest, Soft Matter, 2013, 9, 5417
DOI: 10.1039/C3SM50460C

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