When a solution of polyanionic chains is placed in contact with a polycationic brush, the polyanions adsorb into the brush. We investigate the influence of the charge sequences of the free and bound species on the thermodynamics of polyelectrolyte adsorption. As model systems, we consider free and
brush polyelectrolytes with either block or alternating charge sequences, and study the adsorption process using coarse-grained Langevin dynamics with implicit solvent, explicit counterions, and excess salt. Free energy, internal energy, and entropy of adsorption are computed using umbrella sampling
methods. When the number of polyanions exceed the number of polycations, the brush becomes overcharged. Free chains adsorb most strongly when both free and tethered chains have a block charge sequence, and most weakly when both species have an alternating sequence. Adsorption is stronger
when the free polyanion has a block sequence and the tethered polycation is alternating than in the reverse case of an alternating free polymer and a tethered block copolymer. Sequence-dependent effects are shown to be largely energetic, rather than entropic, in origin.
The folder contains the data files pertaining to the figures in the article "Influence of Charge Sequence on the Adsorption of Polyelectrolytes to Oppositely-Charged Polyelectrolyte Brushes". They also contain the source codes for simulations and analyses utilized in the article.
National Science Foundation, Materials Science Research and Engineering Center under Award No. DMR-1420013
Sethuraman, Vaidyanathan, Michael McGovern, David Morse, and Kevin Dorfman. "Influence of Charge Sequence on the Adsorption of Polyelectrolytes to Oppositely-Charged Polyelectrolyte Brushes." Soft matter (2019).
Sethuraman, Vaidyanathan; McGovern, Michael; Morse, David C; Dorfman, Kevin D.
(2019). Simulation data for "Influence of charge sequence on the adsorption of polyelectrolytes to oppositely-charged polyelectrolyte brushes".
Retrieved from the Data Repository for the University of Minnesota,