Multi-valent Ion Mediated Polyelectrolyte Association and Structure
Published in Macromolecules, 2024
Recommended citation: Alec Glisman, Sriteja Mantha, Decai Yu, Eric Wasserman, Scott Backer, and Zhen-Gang Wang. (2024). "Multi-valent Ion Mediated Polyelectrolyte Association and Structure." Macromolecules. 57(5), 1941–1949. https://doi.org/10.1021/acs.macromol.3c02103
Abstract
Multiscale simulation of divalent cation-mediated association of poly(acrylic acid) chains in aqueous solution. Enhanced sampling MD combined with free-energy calculations reveals how Ca²⁺ bridges between carboxylate groups drive chain aggregation, yielding a phase diagram connecting microscopic ion binding to macroscopic precipitation behavior.
Recommended citation: Alec Glisman, Sriteja Mantha, Decai Yu, Eric Wasserman, Scott Backer, and Zhen-Gang Wang. (2024). “Multi-valent Ion Mediated Polyelectrolyte Association and Structure.” Macromolecules. 57(5), 1941–1949.