Abstract
We present a molecular dynamics simulation of molecules translocating through carbonnanotubes in vacuo and in aqueous environment for applications in engineered nanofluidicchannels. The molecules studied include both rigid and semi-flexible molecules.We show that in the absence of water solvation, the van der Waals interactionbetween the molecule and the nanotube wall can induce a rapid spontaneousencapsulation of the molecule inside the nanotube channel. The encapsulationprocess is strongly impeded for nanotubes dissolved in water due to the competitionbetween the van der Waals, hydrophobic and hydrogen bonding interactions in thenanotube/water/molecule complex. Water adsorption inside the nanotube channel plays animportant role in determining the dynamics of the spontaneous insertion process.
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