Simulation data for "Influence of charge sequence on the adsorption of polyelectrolytes to oppositely-charged polyelectrolyte brushes"

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https://doi.org/10.13020/bytm-ae84
https://hdl.handle.net/11299/203797

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Keywords

Polyelectrolytes

Sequence Effects

Adsorption

Simulations

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Simulation data for "Influence of charge sequence on the adsorption of polyelectrolytes to oppositely-charged polyelectrolyte brushes"

Published Date

2019-06-20

Authors

Sethuraman, Vaidyanathan

McGovern, Michael

Morse, David C

Dorfman, Kevin D

Group

Dorfman Group

Author Contact

Sethuraman, Vaidyanathan
vsethura@umn.edu

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Dataset
Programming Software Code
Simulation Data

Abstract

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.

Description

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.

Referenced by

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).
https://doi.org/10.1039/C9SM00581A

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CC0 1.0 Universal
http://creativecommons.org/publicdomain/zero/1.0/

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Data Repository for U of M (DRUM)
Dorfman Group Research Data
MRSEC Research Data

Funding information

National Science Foundation, Materials Science Research and Engineering Center under Award No. DMR-1420013

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Suggested citation

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 (DRUM), https://doi.org/10.13020/bytm-ae84.

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