Molecular Dynamics Study of Carbon Nanotubes/Polyamide Reverse Osmosis Membranes: Polymerization, Structure, and Hydration.
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.
Global Aqua Innovation Center, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.|Research Organization for Information Science & Technology , 2-32-3, Kitashinagawa, Shinagawa-ku, Tokyo, 140-0001, Japan.
Takumi
T
Araki
Global Aqua Innovation Center, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.
Rodolfo
R
Cruz-Silva
Global Aqua Innovation Center, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.|Research Organization for Information Science & Technology , 2-32-3, Kitashinagawa, Shinagawa-ku, Tokyo, 140-0001, Japan.
Syogo
S
Tejima
Global Aqua Innovation Center, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.|Institute of Carbon Science and Technology, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.
Kenji
K
Takeuchi
Global Aqua Innovation Center, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.|Institute of Carbon Science and Technology, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.
Takuya
T
Hayashi
Global Aqua Innovation Center, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.
Shigeki
S
Inukai
Global Aqua Innovation Center, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.|Institute of Carbon Science and Technology, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.
Toru
T
Noguchi
Institute of Carbon Science and Technology, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.
Akihiko
A
Tanioka
Institute of Carbon Science and Technology, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.
Takeyuki
T
Kawaguchi
Institute of Carbon Science and Technology, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.|Department of Physics, Chemistry and Materials Science and Engineering, and Center for 2-Dimensional and Layered Materials, The Pennsylvania State University ; University Park, Pennsylvania 16802, United States.
Mauricio
M
Terrones
Global Aqua Innovation Center, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.|Institute of Carbon Science and Technology, Shinshu University ; 4-17-1 Wakasato, Nagano 380-8553, Japan.
Morinobu
M
Endo
desalination; diffusion; molecular dynamics; nanocomposite membrane; polymer network; radial distribution