la501466z_si_001.pdf (718.83 kB)
Molecular Dynamic Simulations of Self-Assembly of Amphiphilic Comb-like Anionic Polybenzoxazines
journal contribution
posted on 2014-10-14, 00:00 authored by Riyad Mahfud, Daniel Lacks, Hatsuo Ishida, Syed QutubuddinFully
atomistic molecular dynamic simulations were performed to
address the self-assembly of amphiphilic and comb-like polybenzoxazines
(iBnXz) in water, with i = 3 (trimer), i = 4 (tetramer); i = 6 (hexamer), i = 8 (octamer), and i = 10 (decamer).
Spontaneous aggregation of these comb-like polybenzoxazine molecules
into a single micelle occurs in the simulations. The simulations show
that molecular size and concentration play important roles in micellar
morphology. At an iBnXz concentration of 50 mM, the
3BnXz and 4BnXz molecules aggregate into spherical micelles, whereas
the 6BnXz, 8BnXz, and 10BnXz molecules aggregate into cylindrical
micelles. The micellar morphology is spherical at low concentrations,
but undergoes a transition to cylindrical shape as concentration increases.
The transition point depends on the molecular sizeboth the
true size as indicated by molecular weight, as well as an additional
effective size dependent on molecular flexibility.