Counterion distribution around a polyelectrolyte confined in a metal–organic framework. Issue 10 (3rd July 2022)

• Record Type: Journal Article
• Authors: Xie, Liangxu; Chan, Kwong-Yu; Li, Vanessa Chi-Ying
• Is Part Of: Molecular simulation. Volume 48:Issue 10(2022)
• Page Start: 926
• Page End: 934
• Publication Date: 2022-07-03
• Subjects: Confined polyelectrolyte -- counterion distribution -- MOF -- molecular dynamics simulation -- ion exchange; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2022.2068797
• Languages: English
• ISSNs: 0892-7022

Abstract

ABSTRACT: Recently, polyelectrolytes confined in metal–organic frameworks (MOFs) are reported to demonstrate superior ion exchange with high selectivity. To reveal the counterion distribution around spatially confined polyelectrolytes without direct experimental measurements, we perform molecular dynamics simulations of ionic solution in equilibrium with a polyelectrolyte–MOF composite in explicit water. In contrast to the reported qualitative work on linear polymer conformation in vacuum, polyelectrolytes behave as stiff-like polymers after threading into the one-dimensional channels of MIL-53(Al). Consequently, the counterions tend to be uniformly distributed and locally condensed around the linearised polyelectrolyte chain. In addition to the high ion exchange performance properties of polyelectrolyte–MOF composites, the unique distribution of counterions and the structural dynamics of the confined polyelectrolyte would lead to other potential applications in membranes and interfacial technologies.