Prediction of fluid slip in cylindrical nanopores using equilibrium molecular simulations

Sam, A, Hartkamp, R, Kannam, S and Sathian, S 2018, 'Prediction of fluid slip in cylindrical nanopores using equilibrium molecular simulations', Nanotechnology, vol. 29, no. 48, pp. 1-9.

Document type: Journal Article
Collection: Journal Articles

Title Prediction of fluid slip in cylindrical nanopores using equilibrium molecular simulations
Author(s) Sam, A
Hartkamp, R
Kannam, S
Sathian, S
Year 2018
Journal name Nanotechnology
Volume number 29
Issue number 48
Start page 1
End page 9
Total pages 9
Publisher Institute of Physics Publishing
Abstract We introduce an analytical method to predict the slip length (L s) in cylindrical nanopores using equilibrium molecular dynamics (EMD) simulations, following the approach proposed by Sokhan and Quirke for planar channels [39]. Using this approach, we determined the slip length of water in carbon nanotubes (CNTs) of various diameters. The slip length predicted from our method shows excellent agreement with the results obtained from nonequilibrium molecular dynamics (NEMD) simulations. The data show a monotonically decreasing slip length with an increasing nanotube diameter. The proposed EMD method can be used to precisely estimate slip length in high slip cylindrical systems, whereas, L s calculated from NEMD is highly sensitive to the velocity profile and may cause large statistical errors due to large velocity slip at the channel surface. We also demonstrated the validity of the EMD method in a BNNT-water system, where the slip length is very small compared to that in a CNT pore of similar diameter. The developed method enables us to calculate the interfacial friction coefficient directly from EMD simulations, while friction can be estimated using NEMD by performing simulations at various external driving forces, thereby increasing the overall computational time. The EMD analysis revealed a curvature dependence in the friction coefficient, which induces the slip length dependency on the tube diameter. Conversely, in flat graphene nanopores, both L s and friction coefficient show no strong dependency on the channel width.
Subject Chemical Thermodynamics and Energetics
Condensed Matter Modelling and Density Functional Theory
Keyword(s) carbon nanotube
molecular dynamics
slip length
DOI - identifier 10.1088/1361-6528/aae0bd
Copyright notice © 2018 IOP Publishing Ltd.
ISSN 0957-4484
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