Insertion free energy of PAP[5] water channels into block copolymer membranes. Issue 3 (22nd December 2021)

• Record Type: Journal Article
• Authors: Kali, Ritwick; Milner, Scott T.
• Is Part Of: Molecular Systems Design and Engineering. Volume 7:Issue 3(2022)
• Page Start: 273
• Page End: 284
• Publication Date: 2021-12-22
• Subjects: Chemistry -- Molecular aspects -- Periodicals; Chemical engineering -- Molecular aspects -- Periodicals; Nanotechnology -- Periodicals; 620.5
• DOI: 10.1039/d1me00129a
• Languages: English
• ISSNs: 2058-9689

Abstract

Abstract : Morphing simulations can be used to quantify thermodynamic stability of water channels in copolymer membranes. Abstract : Biomimetic water channels embedded in copolymer membranes are promising candidates for next-generation desalination materials. Peptide appended pillar[5]arene (PAP[5]) is one such synthetic channel, which transports water at a rate comparable to aquaporins. In this work, we perform a design driven thermodynamic stability analysis for PAP[5] embedded in polybutadiene–polyethylene oxide (PB–PEO) membranes. We quantify thermodynamic stability in terms of insertion Gibbs free energy Δ G ins, using thermodynamic integration methods. We investigate how Δ G ins varies with block copolymer design. We find that stability depends importantly on hydrophobic block length, and correlates with the degree of hydration and number of counterions neutralizing the channel. Our analysis provides insight into pore-membrane interactions on a molecular scale, and guidance for the design of improved PAP[5] embedded PB–PEO membranes for desalination.