Polarizable Molecular Simulations Reveal How Silicon-containing Functional Groups Govern the Desalination Mechanism in Nanoporous Graphene

Yudong Qiu, Benedict R. Schwegler, Lee-Ping Wang

We report a molecular dynamics (MD) simulation study of reverse osmosis desalination using nanoporous monolayer graphene passivated by SiH${}_2$ and Si(OH)${}_2$ functional groups. A h…