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