科研之友
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摘要
In this work, we perform a theoretical study of liquid flow in graphitic nanopores of different sizes and geometries. Molecular dynamics flow simulations of different liquids (water, decane, ethanol, and OMCTS) in carbon nanotubes (CNT) are shown to exhibit flow velocities 1-3 orders of magnitude higher than those predicted from the continuum hydrodynamics framework and the no-slip boundary condition. These results support previous experimental findings obtained by several groups that reported exceptionally high liquid flow rates in CNT membranes. The liquid/graphite friction coefficient is identified as the crucial parameter for this fast mass transport in CNT. The friction coefficient is found to be very sensitive to wall curvature: friction is independent of confinement for liquids between flat graphene walls with zero curvature, whereas it decreases with increasing positive curvature (liquid inside CNT), and it increases with increasing negative curvature (liquid outside CNT). Furthermore, we present a theoretical approximate expression for the friction coefficient, which predicts qualitatively and semiquantitatively its curvature dependent behavior. The proposed theoretical description, which works well for different kinds of liquids (alcohols, alkanes, and water), sheds light on the physical mechanisms at the origin of the ultra low liquid/solid friction in CNT. In fact, it is due to their perfectly ordered molecular structure and their atomically smooth surface that carbon nanotubes are quasiperfect liquid conductors compared to other membrane pores like nanochannels in amorphous silica.
- 出版日期2012-10-9
