Non-equilibrium molecular dynamics simulation of water flow around a carbon nanotube

CMES - Computer Modeling in Engineering and Sciences

Volumn 22, Issue 1, 2007, Pages 31-40

  Tang, Wenzhong ^a   Advani, Suresh G ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

Drag; Molecular dynamics simulation; Nanotube; Water flow

Indexed keywords

CARBON NANOTUBES; COMPUTER SIMULATION; COULOMB INTERACTIONS; DRAG; MATHEMATICAL MODELS; MOLECULAR OXYGEN; NUMERICAL METHODS; VELOCITY MEASUREMENT;

MOLECULAR DYNAMICS SIMULATION; RIGID CYLINDERS; WATER FLOW; WATER MOLECULES;

MOLECULAR DYNAMICS;

EID: 36448951257     PISSN: 15261492     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (36)

1. Andrea, T. A.; Swope, W. C.; Andersen, H. C. (1984): The role of long ranged forces in determining the structure and properties of liquid water. J. Chem. Phys, vol. 79, pp. 4576-4584.
2. Batchelor, G. K. (1970A): Slender-body theory for particles of arbitrary cross-section in Stokes flow. J. Fluid Mech, vol. 44, pp. 419-440.
3. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. (1987): The missing term in effective pair potentials. J. Phys. Chem, vol. 91 , pp. 6269-6271.
4. Bojan, M. J.; Steele, W. A. (1987): Interactions of diatomic molecules with graphite. Langmuir, vol. 3, pp. 1123-1127.
5. Broersma, S. (1960): Viscous force constant for a closed cylinder. J. Chem. Phys, vol. 32, pp. 1632-1635.
6. Cox, R. B. (1970): The motion of long slender bodies in a viscous fluid Part 1 : General theory. J. Fluid Mech, vol. 44, pp. 791-810.
7. Finn, R. K. (1953): Determination of the drag on a cylinder at low Reynolds numbers. J. Appl. Phys, vol. 24, pp. 771-773.
8. Gojny, F. H.; Wichmann, M. H. G.; Köpke, U.; Fiedler, B.; Schulte, K. (2004): Carbon nanotube-reinforced epoxy-composites: enhanced stiffness and fracture toughness at low nanotube content. Composites Sci. Tech, vol. 64, pp. 2363-2371.
9. Gong, Q. M.; Li, Z.; Bai, X. D.; Li, D.; Zhao, Y.; Liang, J. (2004): Thermal properties of aligned carbon nanotube/carbon nanocomposites. Mater, sci. eng. A - Structural mater. properties microstructure & processing, vol. 384, pp. 209-214.
10. Gordillo, M. C.; Marti, J. (2003): Water on the outside of carbon nanotube bundles. Phys. Rev. B, vol. 67, article no. 205425.
11. Happel, J.; Brenner H. (1973): Low Reynolds number hydrodynamics. Noordhoff International Publishing, Leyden, Netherlands.
12. Huner, B.; Hussey, R. G. (1977): Cylinder drag at low Reynolds number. Phys. Fluids, vol. 20, pp. 1211-1218.
13. Joung, C. G.; Phan-Thien, N.; Fan, X. J. (2001): Direct simulation of flexible fibers. J. Non-Newtonian Fluid Mech, vol. 99, pp. 1-36.
14. Kaplun, S. (1957): Low Reynolds number flow past a circular cylinder. J. Math. Mech, vol. 6, pp. 595-603.
15. Kinloch, I. A.; Roberts, S. A.; Windle, A. H. (2002): A rheological study of concentrated aqueous nanotube dispersions. Polymer, vol. 43, pp. 7483-7491.
16. Kotsalis, E. M.; Walther, J. H.; Koumoutsakos, P. (2004): Multiphase water flow inside carbon nanotubes. Inter. J. Multiphase Flow, vol. 30, pp. 995-1010.
17. Kundu, P. K. (1990): Fluid Mechanics. Academic Press, California, USA.
18. Kusalik, P. G.; Svishchev, I. M. (1994): The spatial structure in liquid water. Science, vol. 265, pp. 1219-1221.
19. Lamb, S. H. (1993): Hydrodynamics. Dover Publications, New York, USA.
20. Pötschke, P.; Fornes, T. D.; Paul, D. R. (2002): Rheological behavior of multiwalled carbon nanotube/polycarbonate composites. Polymer, vol. 43, pp. 3247-3255.
21. Probstein, R. F. (1989): Physicochemical Hydrodynamics. Butter-worths, London.
22. Rapaport, D. C. (1995): The Art of Molecuar Dynamics Simulation. Cambridge University Press, New York, USA.
23. Ross, R. F.; Klingenberg, D. J. (1997): Dynamic simulation of flexible fibers composed of linked rigid bodies. J. Chem. Phys, vol. 106, pp. 2949-2960.
24. Seo, M. K.; Park, S. J. (2004): Electrical resistivity and rheological behaviors of carbon nanotubes-filled polypropylene composites. Chem. Phys. Lett, vol. 395, pp. 44-48.
25. Tang, W.; Advani, S. G. (2005): Dynamic simulation of long flexible fibers in shear flow. CMES: Computer Modeling in Engineering & Sciences, vol. 8, pp. 165-176.
26. Tang, W.; Advani, S. G. (2006): Drag on a nanotube in uniform liquid argon flow. J. Chem. Phys, vol. 125, article no. 174706.
27. Tang, W.; Santare, M. H.; Advani, S. G. (2003): Melt processing and mechanical property characterization of multi-walled carbon nanotube/high density polyethylene (MWNT/HDPE) composite films. Carbon, vol. 41, pp. 2779-2785.
28. Todd, B. D. (2001): Computer simulation of simple and complex atomistic fluids by nonequilibrium molecular dynamics techniques. Computer Phys. Communications, vol. 142, pp. 14-21.
29. Travis, K. P.; Todd, B. D.; Evans, D. J. (1997): Poiseuille flow of molecular fluids. Physica A: Statistical & Theoretical Phys, vol. 240, pp. 315-327.
30. Ui, T. J.; Hussey, R. G.; Roger, R. P. (1984): Stokes drag a cylinder in axial motion. Phys. Fluids, vol. 27, pp. 787-795.
31. Walther, J. H.; Werder, T.; Jaffe, R. L.; Koumoutsakos, P. (2004): Hydrodynamic properties of carbon nanotubes. Phys. Rev. E, vol. 69, article no. 062201.
32. Wei, C. Y.; Srivastava, D.; Cho, K. (2002): Molecular dynamics study of temperature dependent plastic collapse of carbon nanotubes under axial compression. CMES - Computer Modeling in Engineering & Sciences, vol. 3, pp. 255-261.
33. Werder, T.; Walther, J. H.; Jaffe, R. L.; Halicioglu, T.; Koumoutsakos, P. (2003): On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes. J. Phys. Chem. B, vol. 107, pp. 1345-1352.
34. White, C. M. (1946): The drag of cylinders in fluids at slow speeds. Proceedings Royal Soc. London, Series A, Math. Phys. Sci, vol. 186, pp. 472-479.
35. Wu, M.; Shaw, L. L. (2004): On the improved properties of injection-molded, carbon nanotube-filled PET/PVDF blends. J. Power Sources, vol. 136, pp. 37-44.
36. Yamamoto, S.; Matsuoka, T. (1993): A method for dynamic simulation of rigid and flexible fibers in a flow field. J. Chem. Phys, vol. 98, pp. 644-650.