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Dynamics of Charged Species in Ionic-Neutral Block Copolymer and Surfactant Complexes...

by Monojoy Goswami, Jose M Borreguero Calvo, Philip A. Pincus, Bobby G Sumpter
Publication Type
Journal
Journal Name
Journal of Physical Chemistry B
Publication Date
Page Numbers
6958 to 6968
Volume
121
Issue
28

Structure−property relationships of ionic block copolymer (BCP) surfactant complexes are critical toward the
progress of favorable engineering design of efficient charge-transport materials. In this article, molecular dynamics simulations are
used to understand the dynamics of charged-neutral BCP and surfactant complexes. The dynamics are examined for two different
systems: charged-neutral double-hydrophilic and hydrophobic−hydrophilic block copolymers with oppositely charged surfactant
moieties. The dynamics of the surfactant head, tails, and charges are studied for five different BCP volume fractions. We observe
that the dynamics of the different species solely depend on the balance between electrostatic and entropic interactions between
the charged species and the neutral monomers. The favorable hydrophobic−hydrophobic interactions and the unfavorable
hydrophobic−hydrophilic interactions determine the mobilities of the monomers. The dynamical properties of the charge species
influence complex formation. Structural relaxations exhibit length-scale dependent behavior, with slower relaxation at the radius
of gyration length-scale and faster relaxation at the segmental length-scale, consistent with previous results. The dynamical
analysis correlates ion-exchange kinetics to the self-assembly behavior of the complexes.