Adsorption isotherm and mechanism of Ca2+ binding to polyelectrolyte
Published in Langmuir, 2024
Recommended citation: Alec Glisman, Sriteja Mantha, Decai Yu, Eric Wasserman, Scott Backer, and Zhen-Gang Wang. (2024). "Adsorption isotherm and mechanism of Ca2+ binding to polyelectrolyte." Langmuir. 40(12), 6212–6219. https://doi.org/10.1021/acs.langmuir.3c03812
Abstract
Using well-tempered metadynamics and Hamiltonian replica exchange molecular dynamics, we calculated adsorption isotherms and characterized binding modes of Ca²⁺ ions on poly(acrylic acid) chains in aqueous solution. The study identifies dominant binding configurations and free-energy landscapes, providing molecular-level insight into the calcium-tolerance of polyelectrolyte dispersants relevant to water treatment applications.
Recommended citation: Alec Glisman, Sriteja Mantha, Decai Yu, Eric Wasserman, Scott Backer, and Zhen-Gang Wang. (2024). “Adsorption isotherm and mechanism of Ca2+ binding to polyelectrolyte.” Langmuir. 40(12), 6212–6219.