The Xia Reasearch Group

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Congratulations to Li Jin-Yi's paper accepted by Physical Chemistry Chemical Physics on 15 Nov 2016

Abstract:

Water molecules possess discontinuous properties in confined surroundings as compared to the bulk, their transport velocity shows step-change with radius increase of hydrophobic carbon nanotubes (CNTs). Here we report that the chain of water molecules in CNT behaves as a "spring" owing to hydrogen bonding. Thus, the transport of water molecules in confined systems proceeds as wave motion with eigen frequencies in the terahertz region which is determined by CNTs size. Water velocities derived from molecular dynamics (MD) fit well with the ones from finite element methods (FEM) on consideration of both the no-slip or slip boundary conditions for CNT diameters less than 1 nm or more than 1 nm, respectively. The present work helps clarify the features of mass and momentum transfers in confined surroundings, and provides perspectives of mass transfer applications.