Simulation-based Design of Functional Sub-nanometer Porous Membranes

Project Personnel

Sinan Keten

Principal Investigator

Northwestern University


Ting Xu

University of California, Berkeley


Funding Divisions

Division of Chemical, Bioengineering, Environmental, and Transport Systems (CBET)

Successful design and synthesis of polymer membranes that can be processed in solution and have precise subnanometer diameter pores, vertical channel alignment, and tunable pore interior chemistry similar to biological transmembrane proteins has remained challenging to produce. This project employs a collaborative theoretical / experimental effort to model, design and synthesize functionalized cyclic peptide nanotubes (CPNs) to understand mechanisms governing their assembly in solution and co-assembly with block copolymers. The objective of this research project is to generate mechanically robust self-assembling peptide nanotubes with functional interiors that could be used in selective porous membranes. Validated large-scale simulation efforts will be integrated with experiments to rapidly evaluate material design parameters and predict material properties, circumventing challenges associated with purely combinatorial approaches. Fresh knowledge pertaining to the underlying physics of peptide/polymer hybrid nanostructures will be foundational for generating novel functional subnanoporous membranes toward new platforms to study molecular mechanisms underpinning key transport phenomena observed in biology.

Designing Materials to Revolutionize and Engineer our Future (DMREF)