Water shortage is one of the serious challenges of this century and is primarily due to growing demand of clean water and depletion of freshwater resources. Water desalination using reverse osmosis has been used for water recycling, but current membranes performance follows permeability/selectivity trade-off and suffers from high cost. Therefore, the development of highly permeable yet selective water transport channels is essential. In this research, we aim to computationally design aromatic foldamer channels (Figure 1) for high permeability and selectivity in transporting water, comparable to natural water channels, aquaporins (AQPs). Aromatic foldamers are inexpensive and easy to synthesize. They are tunable and can be adjusted to desirable length and pore size by using aromatic units with proper backbone curvature angle. The inner surface of the channels can be readily modified to introduce functions, showing potentials for further investigations which might lead to the new generation of water purification materials. We carried out molecular dynamics simulations to characterize the structural and dynamical properties of these helical arylamide foldamers for transporting water and ions. Analysis reveals interesting structure-function relations such as the number and position of certain substituents on inner pore of the channels influence the flow of the water and ions activity. We have also obtained a series of sequences that are potential water transport channel with high permeability and selectivity against monovalent ions such as Na+ and Cl-. Figure 1. Computational design of channels using sequence-structure relationship.

Computational design of foldamer based water channels

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.