Molecular Dynamics Study of Carbon Nanotubes/Polyamide Reverse Osmosis Membranes: Polymerization, Structure, and Hydration

Takumi Araki, Rodolfo Cruz-Silva, Syogo Tejima, Kenji Takeuchi, Takuya Hayashi, Shigeki Inukai, Toru Noguchi, Akihiko Tanioka, Takeyuki Kawaguchi, Mauricio Terrones, Morinobu Endo

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

Abstract

Carbon nanotubes/polyamide (PA) nanocomposite thin films have become very attractive as reverse osmosis (RO) membranes. In this work, we used molecular dynamics to simulate the influence of single walled carbon nanotubes (SWCNTs) in the polyamide molecular structure as a model case of a carbon nanotubes/polyamide nanocomposite RO membrane. It was found that the addition of SWCNTs decreases the pore size of the composite membrane and increases the Na and Cl ion rejection. Analysis of the radial distribution function of water confined in the pores of the membranes shows that SWCNT+PA nanocomposite membranes also exhibit smaller clusters of water molecules within the membrane, thus suggesting a dense membrane structure (SWCNT+PA composite membranes were 3.9% denser than bare PA). The results provide new insights into the fabrication of novel membranes reinforced with tubular structures for enhanced desalination performance.

Original languageEnglish (US)
Pages (from-to)24566-24575
Number of pages10
JournalACS Applied Materials and Interfaces
Volume7
Issue number44
DOIs
StatePublished - Nov 11 2015

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

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