A theoretical study of dispersion-to-aggregation of nanoparticles in adsorbing polymers using molecular dynamics simulations
XZ Cao and H Merlitz and CX Wu and G Ungar and JU Sommer, NANOSCALE, 8, 6964-6968 (2016).
The properties of polymer-nanoparticle (NP) mixtures significantly depend on the dispersion of the NPs. Using molecular dynamics simulations, we demonstrate that, in the presence of polymer-NP attraction, the dispersion of NPs in semidilute and concentrated polymers can be stabilized by increasing the polymer concentration. A lower polymer concentration facilitates the aggregation of NPs bridged by polymer chains, as well as a further increase of the polymer-NP attraction. Evaluating the binding of NPs through shared polymer segments in an adsorption blob, we derive a linear relationship between the polymer concentration and the polymer-NP attraction at the phase boundary between dispersed and aggregated NPs. Our theoretical findings are directly relevant for understanding and controlling many self- assembly processes that use either dispersion or aggregation of NPs to yield the desired materials.
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