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PUBLICATIONS

Complex coacervation in polyelectrolytes from a coarse-grained model

Published

Author(s)

Vivek M. Prabhu, Marat Andreev, Jian Qin, Matthew Tirrell, Juan J. de Pablo, Jack F. Douglas

Abstract

Polyelectrolyte coacervation refers to the formation of distinct liquid phases that arise when polyelectrolytes of opposite charge are mixed under appropriate polymer and salt concentrations. Molecular-level studies of complex polyelectrolyte coacervation have been limited. In this work, a coarse-grained model of the polymers and the corresponding counter-ions is proposed. The model is used to simulate coacervation as a function of polymer length and overall salt concentration. The results of simulations in different ensembles reproduce a number of phenomena observed in experiments, including the destabilization of the coacervate region by increasing ionic strength or by decreasing molecular weight. The results of the model are also shown to compare favorably with experimental measurements of dynamic modulus.
Citation
ACS Macro Letters
Volume
51
Pub Type
Journals

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DOI Link

Keywords

polyelectrolyte, coacervation, dynamics
Theoretical chemistry and modeling and Polymers

Citation

Prabhu, V. , Andreev, M. , Qin, J. , Tirrell, M. , de, J. and Douglas, J. (2018), Complex coacervation in polyelectrolytes from a coarse-grained model, ACS Macro Letters, [online], https://doi.org/10.1021/acs.macromol.8b00556 (Accessed December 12, 2024)

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Created August 22, 2018, Updated February 12, 2020