Interaction parameters between carbon nanotubes and water in Dissipative Particle Dynamics
M Vo and DV Papavassiliou, MOLECULAR SIMULATION, 42, 737-744 (2016).
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 2.5nm 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.
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