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Computational Study of Pair Interactions between Functionalized Polymer Grafted Nanoparticles
Published in American Chemical Society
2019
Volume: 58
   
Issue: 18
Pages: 7478 - 7488
Abstract
End functionalized polymer grafted nanoparticles (PGNs) interact to form bonds when their coronas overlap. The number of bonds formed at equilibrium depends on the structure of PGNs, polymer-solvent interactions, and nature of bonds. Here, we examine the effect of grafting density, bond energy, solvent quality, and length of grafted arms on pair interactions between PGNs. We employ a multicomponent model to capture the interaction between PGNs under varying conditions. Via computer simulations, based on the multicomponent model, we examine the evolution of the number of bonds formed between interacting functionalized PGNs. Based on the simulations we show that grafting density and bond energy have an opposing effect on the number of bonds formed at equilibrium. Furthermore, we show that the number of bonds formed at equilibrium changes nonmonotonically with a decrease in solvent quality. Specifically, for a transition from good to athermal solvent the number of bonds formed at equilibrium decreases, while a further decrease in solvent quality causes interacting PGNs to form excessive bonds. Finally, we also show that a change in length of grafted arms has negligible effect on equilibrium bond formation. Copyright © 2018 American Chemical Society.
About the journal
JournalData powered by TypesetIndustrial and Engineering Chemistry Research
PublisherData powered by TypesetAmerican Chemical Society
ISSN08885885