On the Origin of Water Flow through Carbon Nanotubes. Issue 16 (18th September 2015)

• Record Type: Journal Article
• Authors: Su, Jiaye; Yang, Keda
• Is Part Of: Chemphyschem. Volume 16:Issue 16(2015)
• Page Start: 3488
• Page End: 3492
• Publication Date: 2015-09-18
• Subjects: carbon nanotubes -- computational chemistry -- molecular dynamics -- transport -- water; Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.201500575
• Languages: English
• ISSNs: 1439-4235

Abstract

Abstract: The transport of water molecules through carbon nanotubes (CNTs) is of primary importance for understanding water‐mediated biological activities as well as for the design of novel nanoporous materials. Herein, we analyze the water flow through CNTs by using molecular dynamics simulations with the hope of finding basic parameters determining the flow value. Of particular interest is that a simple equation as a function of water diffusion, occupancy and CNT size, can well describe the water flow through CNTs with different sizes. Specifically, both the simulation and equation flow exhibit power law relations with the CNT diameter and length, where the two exponents are close to each other. The water occupancy and translocation time also demonstrate interesting relations with the CNT size. The water dipole orientations and density profiles are also sensitive to the change of CNT size. These results greatly enhance our knowledge on the nature of water flow through CNTs and are helpful in predicting the water flow of CNTs up to the experimental length scale. Abstract : Molecular dynamics : Water flow through carbon nanotubes of different sizes can be predicted by a simple equation.