Effect of hydrophobicity on the water flow in carbon nanotube-A molecular dynamics study

摘要

This work focuses on the study of the effect of hydrophobicity on the water flow in carbon nanotubes(CNTs)using a molecular dynamics(MD)approach for a wide range of potential applications such as water purification and high efficiency of nanofluid energy absorption systems(NEAS).The hydrophobicity between liquid water and surface of CNTs was characterized by interaction-energy-coefficient(IEC)—a parameter describing the energy interaction strength between water molecules and carbon atoms.It is shown that the static contact angles between water and carbon surface decrease from 155° to 44°when the values of IEC increase from 0.042 kJ/mol to 2.196 kJ/mol.In addition,the pressure drops in CNT became independent of IEC when the IEC value was higher than 1.192 kJ/mol for a given flow rate.It was found that the hydrophobicity of CNT surface has a significant impact on the pressure drop of water flow in the CNTs and MD method provides a quantitative evaluation of the impact.