The influence of polymer architecture on the assembly of poly(ethylene oxide) grafted C60 fullerene clusters in aqueous solution: a molecular dynamics simulation study

  • Hooper J
  • Bedrov D
  • Smith G
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The effect of polymer architecture on the aggregation behavior of
C(60) fullerenes tethered with a single chain of poly(ethylene oxide)
(PEO) in aqueous solution has been investigated using coarse-grained,
implicit solvent molecular dynamics simulations. The PEO-grafted
fullerenes were comprised of a single tether of 60 repeat units represented
as a linear polymer, a three-arm star (20 repeat units/arm) or a
six-arm star (10 repeat units/arm). Additionally, the influence of
arm length on self-assembly of the PEO-fullerene conjugates was investigated
for the three-arm stars. Self-assembly is driven by favorable fullerene-fullerene
and fullerene-PEO interactions. Our simulations reveal that it should
be possible to control the size and geometry of the self-assembled
fullerene aggregates in water through variation of PEO architecture
and PEO molecular weight. We found that aggregate size and shape
could be understood qualitatively in terms of the packing parameter
concept that has been employed for diblock polymer and surfactant
self-assembly. Higher molecular weight PEO (longer arms) and more
compact PEO (more arms for the same molecular weight) resulted in
greater steric repulsion between fullerenes, engendering greater
aggregate surface curvature and hence the formation of smaller, more
spherically shaped aggregates. Finally, weak attractive interactions
between PEO and the fullerenes were found to play an important role
in determining aggregate shape, size and the dynamics of self-assembly.

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  • Justin B. Hooper

  • Dmitry Bedrov

  • Grant D. Smith

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