S M, Athira and Iyer, Balaji V S
(2018)
Computational study of pair interactions between functionalized polymer grafted nanoparticles.
Industrial and Engineering Chemistry Research.
pp. 1-36.
ISSN 0888-5885
(Submitted)
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Abstract
End functionalized polymer grafted nanoparticles (PGNs) interact to form bonds
when their coronas overlap. The number of bonds formed at equilibrium depends on
structure of PGN, polymer-solvent interactions and nature of bonds. Here, we examine
the effect of grafting density, bond energy, solvent quality and length of grafted arm on
pair interaction 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 evolution of 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 non-monotonically with 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 a negligible
effect on equilibrium bond formation
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