Nanomaterial-oriented molecular simulations of ion behaviour in aqueous solution under nanoconfinement

Flow-resistance analysis of nano-confined fluids inspired from liquid nano-lubrication: A review

“…In nanofluidics, our research group focused on the molecular simulation studies of nanoconfined fluid molecule behaviour orienting toward nanoporous design and applications since the year 2000. We reviewed selected related works on molecular simulation of water molecules and ionic aqueous solution behaviour under nano-confinement and discussed some unsolved problems in simulations [101,102]. Recently, Hassan et al [99] also pointed out the problem of time and spatial scale difference in simulations and the practical experiment process in their review of recent theoretical results about water inside carbon nanotubes using MD simulation, and suggested that several MD simulation parameters needed to be optimized to reflect recent experimental evidence.…”

Promotion of Water Channels for Enhanced Ion Transport in 14 nm Diameter Carbon Nanotubes

“…One promising application for CNTs is as ion transport channels in biological processes, medicine release, and battery charging–recharging. Many molecular dynamics simulations of ionic diffusion behaviors in the nanoconfinement of CNTs were performed. − An extremely high proton transport rate in sub-1 nm diameter CNTs is reported. , The nanogate based on CNT­(12,12) can control mass transport through nanochannels of CNTs by applying an external force on CNT­(12,12) to form a hydrophobic constriction in the tube center . Functional groups on the inner walls of CNTs and water structures confined in CNTs have significant influences on ionic hydration. − He and coauthors reported that under a transmembrane voltage bias, chemically-modified nanopores showed an ion selectivity .…”

“…Many molecular dynamics simulations of ionic diffusion behaviors in the nanoconfinement of CNTs were performed. − An extremely high proton transport rate in sub-1 nm diameter CNTs is reported. , The nanogate based on CNT­(12,12) can control mass transport through nanochannels of CNTs by applying an external force on CNT­(12,12) to form a hydrophobic constriction in the tube center . Functional groups on the inner walls of CNTs and water structures confined in CNTs have significant influences on ionic hydration. − He and coauthors reported that under a transmembrane voltage bias, chemically-modified nanopores showed an ion selectivity . These molecular simulation investigations definitely provide atomistic level explanations of ion behaviors in nanopores and are important complements of experimental studies.…”

“…10.1021/acsami.7b00174. UV−vis spectra of permeate and feed; schematic of EIS measurement setup; schematic of experimental setup of electrically treating CNT membranes; schematic of experimental setup of gold nanoparticle diffusion; contact angle images of CNT membrane after electrical treatment; ion flow rates in a KNO 3 electrolyte system (PDF)…”

Water desalination using nano screw pumps with a considerable processing rate

“…Nowadays, water desalination has proved to be one of the most promising approaches to deal with the growing shortage of fresh water. [1][2][3][4][5] Salt rejection and water permeability are two equally important factors that dominate the desalinating behavior. [6][7][8][9] Among various desalination techniques, reverse osmosis (RO) is most commonly used due to its low energy input compared with other methods like thermal desalination.…”