Water transport through carbon nanotubes with defects

Molecular Simulation

Volumn 38, Issue 10, 2012, Pages 781-785

  Nicholls, W D ^a   Borg, M K ^a   Lockerby, D A ^b   Reese, J M ^a  

^a UNIVERSITY OF STRATHCLYDE   (United Kingdom)

^b UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

carbon nanotubes; defects; molecular dynamics; water flow

Indexed keywords

CARBON ATOMS; FLUID VELOCITIES; INTERNAL FLUID; MASS FLOW RATE; NON EQUILIBRIUM MOLECULAR DYNAMIC (NEMD); STRUCTURAL DEFECT; VACANCY SITES; WATER DENSITY; WATER FLOWS; WATER TRANSPORT;

CARBON NANOTUBES; DEFECTS; MOLECULAR DYNAMICS; SINGLE-WALLED CARBON NANOTUBES (SWCN);

LEAKAGE (FLUID);

EID: 84865265058     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927022.2011.654205     Document Type: Article

References (21)

1. M. Majumder, N. Chopra, R. Andrew, and B.J. Hinds, Nanoscale hydrodynamics: Enhanced flow in carbon nanotubes, Nature 438 (2005), 44. (Pubitemid 41599814)
2. J.K. Holt, H.G. Park, Y. Wang, M. Stadermann, A.B. Artyukhin, C.P. Grigoropoulos, A. Noy, and O. Bakajin, Fast mass transport through sub-2-nanometer carbon nanotubes, Science 312(5776) (2006), pp. 1034-1037.
3. B. Corry, Designing carbon nanotube membranes for efficient water desalination, J. Phys. Chem. B 112(5) (2008), pp. 1427-1434. (Pubitemid 351288209)
4. B. Corry, Water and ion transport through functionalised carbon nanotubes: Implications for desalination technology, Energy Environ. Sci. 4 (2011), pp. 751-759.
5. M. Majumder and B. Corry, Anomalous decline of water transport in covalently modified carbon nanotube membranes, Chem. Commun. 47 (2011), pp. 7683-7685.
6. M. Majumder, N. Chopra, and B.J. Hinds, Mass transport through carbon nanotube membranes in three different regimes: Ionic diffusion and gas and liquid flow, ACS Nano 5(5) (2011), pp. 3867-3877.
7. A. Hashimoto, K. Suenaga, A. Gloter, K. Urita, and S. Iijima, Direct evidence for atomic defects in graphene layers, Nature 430(7002) (2004), pp. 870-873. (Pubitemid 39119210)
8. M. Yang, V. Koutsos, and M. Zaiser, Size effect in the tensile fracture of single-walled carbon nanotubes with defects, Nanotechnology 18(15) (2007), 155708.
9. W.D. Nicholls, M.K. Borg, D.A. Lockerby, and J.M. Reese, Water transport through (7,7) carbon nanotubes of different lengths using molecular dynamics, Microfluid. Nanofluid. 12 (2012), pp. 257-264.
10. S. Li, P. Xiu, H. Lu, X. Gong, K. Wu, R. Wan, and H. Fang, Water permeation across nanochannels with defects, Nanotechnology 19(10) (2008), 105711.
11. E.M. Kotsalis, E. Demosthenous, J.H. Walther, S.C. Kassinos, and P. Koumoutsakos, Wetting of doped carbon nanotubes by water droplets, Chem. Phys. Lett. 412(4-6) (2005), pp. 250-254. (Pubitemid 41203374)
12. D. Mattia and Y. Gogotsi, Static and dynamic behavior of liquids inside carbon nanotubes, Microfluid. Nanofluid. 5 (2008), pp. 289-305.
13. G.B. Macpherson, M.K. Borg, and J.M. Reese, Generation of initial molecular dynamics configurations in arbitrary geometries and in parallel, Mol. Simul. 33(15) (2008), pp. 1199-1212.
14. G.B. Macpherson and J.M. Reese, Molecular dynamics in arbitrary geometries: Parallel evaluation of pair forces, Mol. Simul. 34(1) (2008), pp. 97-115. (Pubitemid 351525893)
15. M.K. Borg, G.B. Macpherson, and J.M. Reese, Controllers for imposing continuum-to-molecular boundary conditions in arbitrary fluid flow geometries, Mol. Simul. 36(10) (2010), pp. 745-757.
16. OpenFOAM Foundation (2011), http://www.openfoam.org
17. T. Werder, J.H. Walther, R. Jaffe, T. Halicioglu, and P. Koumoutsakos, On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes, J. Phys. Chem. B 107(41) (2003), pp. 1345-1352.
18. E.G. Flekkøy, R. Delgado-Buscalioni, and P.V. Coveney, Flux boundary conditions in particle simulations, Phys. Rev. E 72(2) (2005), 026703.
19. G.D. Fabritiis, R. Delgado-Buscalioni, and P.V. Coveney, Multiscale modeling of liquids with molecular specificity, Phys. Rev. Lett. 97(13) (2006), 134501.
20. J.A. Thomas and A.J.H. McGaughey, Water flow in carbon nanotubes: Transition to subcontinuum transport, Phys. Rev. Lett. 102(18) (2009), 184502.
21. A. Alexiadis and S. Kassinos, Molecular simulation of water in carbon nanotubes, Chem. Rev. 108(12) (2008), pp. 5014-5034.