Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 7, Issue 44, Pages 24566-24575Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.5b06248
Keywords
nanocomposite membrane; desalination; diffusion; polymer network; molecular dynamics; radial distribution
Funding
- Japan Science and Technology Agency, JST
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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.
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