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| Left: Snapshot of the simulation system. The (20, 20) type carbon nanotube (CNT) combined with two graphite sheets (cyan) solved in a periodic water box represents a nanometre water channel, and a polymer-functionalized nanoparticle (NP) is driven through it by an external electric field. Right: The NP structures with different polymer length and number, and the polymer terminal is charged (green). |
As carbon nanotubes (CNTs) are excellent water transporters, the researchers use all-atom molecular dynamics simulations to study the translocation of charged NPs through a fluidic CNT. A series of simulations are conducted for NPs with different polymer length, polymer number, charge amount and charge position. With the increase in polymer length, the NP flux decreases as a whole due to the increase in NP size. The negatively charged NP translocation fails at the smallest polymer length because of the strong binding of Na+.
Nanotech Web: Determining the translocation of nanoparticles
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