Print Email Facebook Twitter Prediction of fluid slip in cylindrical nanopores using equilibrium molecular simulations Title Prediction of fluid slip in cylindrical nanopores using equilibrium molecular simulations Author Sam, Alan (Indian Institute of Technology Madras) Hartkamp, Remco (TU Delft Process and Energy) Kannam, Sridhar Kumar (Swinburne University of Technology; Royal Melbourne Institute of Technology University) Sathian, Sarith P. (Indian Institute of Technology Madras) Department Process and Energy Date 2018 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 carbon nanotubemolecular dynamicsnanofluidicsslip length To reference this document use: http://resolver.tudelft.nl/uuid:590b6ef0-41da-43ff-ab3b-96a0e78b8d88 DOI https://doi.org/10.1088/1361-6528/aae0bd Embargo date 2019-04-03 ISSN 0957-4484 Source Nanotechnology, 29 (48) Bibliographical note Green Open Access added to TU Delft Institutional Repository ‘You share, we take care!’ – Taverne project https://www.openaccess.nl/en/you-share-we-take-care Otherwise as indicated in the copyright section: the publisher is the copyright holder of this work and the author uses the Dutch legislation to make this work public. Part of collection Institutional Repository Document type journal article Rights © 2018 Alan Sam, Remco Hartkamp, Sridhar Kumar Kannam, Sarith P. Sathian Files PDF Sam_2018_Nanotechnology_2 ... 485404.pdf 1.28 MB Close viewer /islandora/object/uuid:590b6ef0-41da-43ff-ab3b-96a0e78b8d88/datastream/OBJ/view