Aqueous Nanoclusters Govern Ion Partitioning in Dense Polymer Membranes.

ABSTRACT: The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here, we investigate the partitioning of simple monatomic (Na⁺, K⁺, Cs⁺, Cl^-, I^-) and one molecular ion (4-nitrophenolate; NP^-) within a dense, electroneutral poly(N-isopropylacrylamide) membrane using explicit-water molecular dynamics simulations. Inside the predominantly hydrophobic environment, water distributes in a network of polydisperse water nanoclusters. The average cluster size determines the mean electrostatic self-energy of the simple ions, which preferably reside deeply inside them; we therefore find substantially larger part

SUBMITTER: Kanduc M 

PROVIDER: S-EPMC6812065 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature