Dynamics of a single polyampholyte chain

Kevin S. Silmore, Rajeev Kumar

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Polymers that feature both positive and negative charges along chains, known as polyampholytes, represent a class of materials that hold promise for a new generation of energy storage devices, the design of which will require knowledge of the underlying structure and dynamics. Here, we develop a theory based on the Rouse model for the dynamic structure factor of a single polyampholyte chain in the weak coupling regime (negligible intramolecular electrostatics) or subjected to weak external electric fields (governed by linear response). Neglecting effects of small ions, we find deviations in scaling from the classic Rouse theory and make predictions for scattering experiments performed on polyampholytes. We find that, under weak coupling with arbitrarily strong fields, the dynamics are highly dependent on the charge distribution and consequently look at two representative examples - random charge densities and periodic charge densities - with different scaling properties. Under weak fields, the dynamics are largely independent of charge distribution. Finally, we investigate the influence of hydrodynamic effects and the implications of including inertial effects in the model.

Original languageEnglish
Article number214903
JournalJournal of Chemical Physics
Volume155
Issue number21
DOIs
StatePublished - Dec 7 2021

Funding

K.S.S. was supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Department of Energy Computational Science Graduate Fellowship, under Award No. DE-FG02-97ER25308. A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility.

FundersFunder number
Department of Energy Computational ScienceDE-FG02-97ER25308
U.S. Department of Energy
Office of Science
Advanced Scientific Computing Research

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