| Summary: | All-atom molecular dynamics (MD) simulations of several different ionene chains solvated in an ionic liquid (IL) were conducted along with supporting experimental studies to understand the balance between the inter- and intramolecular interactions and their emergent structural properties. The imidazolium ionenes are comprised of a combination of linear butylimidazolium [C4mim+] and decylimidazolium [C10mim+] spacers, with 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [C2mim+][Tf2N−] used as the IL solvent. Four ionenes have been considered, each with an incremental number of [C4mim+] segments. There is an overall increase in the solvation metrics with an increase in [C4mim+] segments per repeat unit, which can be traced to the favorable electrostatic interactions with the [Tf2N−] anions. The solvation behavior trend is nonmonotonic with respect to the number of [C4mim+] segments. These ionenes exhibit a contrasting balance of interactions, as compared to our previous investigation of IL-solvated ionenes where the polar ether linkages increased the intramolecular interactions, leading to strong contraction and coiling behavior.
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