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Abstract
Flow of water past an array of single-walled carbon nanotubes (SWNTs) is simulated in this work to determine the interaction parameters of carbon nanotubes (CNTs) and water using Dissipative Particle Dynamics (DPD). For this flow configuration, results from molecular dynamics simulations by Walther et al. are available and can be used for validation (Phys. Rev. E, 2004, 062201). The hydrodynamic properties for SWNT (32, 0) with diameter of 2.5 nm were determined in different Reynolds number flows. A set of appropriate DPD parameters was found so that the drag coefficients of the CNT agreed well with the Stokes–Oseen analytical solution and the fluid slip length on the CNT wall was comparable with the Walther et al. results. It was also found that it is feasible to apply these parameters in longer length and time scales by increasing the number of water molecules grouped into each DPD bead and still maintain the hydrodynamic properties of CNTs as well as their hydrophobic surface character.
Acknowledgements
This work was supported by the Advanced Energy Consortium. Member companies include BP America Inc., BG Group, Petrobras, Schlumberger, Statoil, Shell, and Total. Part of this work was done while DVP was serving at the National Science Foundation (NSF). Any opinion, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the NSF. The use of computing facilities at the University of Oklahoma Supercomputing Center for Education and Research (OSCER) and at XSEDE (under allocation CTS-090025) is also gratefully acknowledged.
Disclosure statement
No potential conflict of interest was reported by the authors.