Transport characteristics of water molecules in carbon nanotubes investigated by using molecular dynamics simulation

V Vijayaraghavan and CH Wong, COMPUTATIONAL MATERIALS SCIENCE, 89, 36-44 (2014).

DOI: 10.1016/j.commatsci.2014.03.025

The transport characteristics of water molecules in carbon nanotubes (CNTs) is studied in this work using molecular dynamics simulation method. The effect of channel diameter, defects and the inter-layer spacing on the transport of water molecules is studied by subjecting the flow of water molecules through CNTs under pressure. The findings show that the efficiency of water transport in CNTs can be improved by deploying bigger SWCNTs. In addition defects in the nano-fluidic system will also reduce the transport efficiency of water molecules. Additionally, for the case of double walled CNTs (DWCNTs), it is found that the inter-layer spacing in a DWCNT has a significant influence on the rapid transport of water molecules. The transport characteristics of water molecules in CNTs have been systematically and comprehensively studied using the MD simulations and the discussions are presented in this paper. (C) 2014 Elsevier B.V. All rights reserved.

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