Structures of Water Molecules in Carbon Nanotubes Induced with Electric Fields and its Application for Water-Methanol Separation

摘要

Water confined in carbon nanotubes (CNTs) under the influence of an electric field has interesting properties that are potential for nanofluidic-based applications. With molecular dynamics simulations, this work shows that the electric field induces formation of ordered structures of water molecules in the CNTs. Formation of the ordered structures strengthens the electrostatic interaction between the water molecules. As a result, water strongly prefers to fill CNTs over methanol and it produces a separation effect. Interestingly, the separation effect with the electric field does not decrease for a wide range of CNT diameter.