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

• Published in: Computational materials science Vol. 89; pp. 36 - 44
• Main Authors: Vijayaraghavan, V., Wong, C.H.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15.06.2014; Elsevier
• Subjects: Carbon nanotube; Carbon nanotubes; Channels; Computer simulation; Cross-disciplinary physics: materials science; rheology; Defects; Exact sciences and technology; Materials science; Molecular dynamics; Nano-channel; Nano-fluid; Nanoscale materials and structures: fabrication and characterization; Nanostructure; Nanotubes; Physics; Single wall carbon nanotubes; Transport; Water transport; Carbon nanotube; Water transport; Molecular dynamics; Nano-channel; Nano-fluid; Defects; Force measurement; Pressure effects; Molecular dynamics method; Carbon nanotubes; Nanofluidics; Diffusion; Application; Biomedical engineering
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2014.03.025

•Transport properties of water molecules in CNT.•Transport characteristics in SWCNT depend on channel diameter and defects.•Inter-layer spacing greatly affects water transport in DWCNT.•Findings from this study hold key promise for design of nano-fluidic devices. 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.