Multiscale simulation of water flow past a C540 fullerene

Journal of Computational Physics

Volumn 231, Issue 7, 2012, Pages 2677-2681

  Walther, Jens H ^a,b   Praprotnik, Matej ^c   Kotsalis, Evangelos M ^a   Koumoutsakos, Petros ^a  

^a ETH ZURICH   (Switzerland)

^b TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^c NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

Author keywords

Buckyball; Domain decomposition; Fluid flow; Flux based algorithms; Lattice Boltzmann; Molecular dynamics; Multiscale simulation

Indexed keywords

DOMAIN DECOMPOSITION METHODS; FLOW OF WATER; FULLERENES; HYDRAULICS; NAVIER STOKES EQUATIONS;

DOMAIN DECOMPOSITIONS; DOMAIN METHODS; FLUID-FLOW; FLUX-BASED ALGORITHM; LATTICE BOLTZMANN; LIQUID WATER; MULTI-SCALE SIMULATION; MULTISCALE ALGORITHMS; NAVIER-STOKES EQUATION; THREE DIMENSIONAL INTERFACE;

MOLECULAR DYNAMICS;

EID: 84856562467     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2011.12.015     Document Type: Article

References (33)

1. Maeda-Mamiya R., Noiri E., Isobe H., Nakanishi W., Okamoto K., Doi K., Sugaya T., Izumi T., Homma T., Nakamura E. In vivo gene delivery by cationic tetraamino fullerene. Proc. Natl Acad. Sci. USA 2010, 107:5339-5344.
2. Lane J.M.D., Grest G.S. Spontaneous asymmetry of coated spherical nanoparticles in solution and at liquid-vapor interfaces. Phys. Rev. Lett. 2010, 104(23):235501.
3. Stephan M.T., Moon J.J., Um S.H., Bershteyn A., Irvine D.J. Therapeutic cell engineering with surface-conjugated synthetic nanoparticles. Nat. Med. 2010, 16(9):1035-1041.
4. Thomas J.A., McGaughey A.J.H. Reassessing fast water transport through carbon nanotubes. Nano Lett. 2008, 8:2788-2793.
5. Falk K., Sedlmeier F., Joly L., Netz R.R., Bocquet L. Molecular origin of fast water transport in carbon nanotube membranes: superlubricity versus curvature dependent friction. Nano Lett. 2010, 10:4067-4073.
6. Weinan E., Enquist B., Li X.T., Ren W.Q., Vanden-Eijden E. Heterogeneous multiscale methods: a review. CiCP 2007, 2:367-450.
7. Praprotnik M., Site L.Delle, Kremer K. Multiscale simulation of soft matter: from scale bridging to adaptive resolution. Annu. Rev. Phys. Chem. 2008, 59:545-571.
8. Mohamed K.M., Mohamad A.A. A review of the development of hybrid atomistic-scontinuum methods for dense fluids. Microfluid Nanofluid 2010, 8:283-302.
9. O'Connell S.T., Thompson P.A. Molecular dynamics-continuum hybrid computations: a tool for studying complex fluid flows. Phys. Rev. E 1995, 52:R5792.
10. Flekkoy E.G., Wagner G., Feder J. Hybrid model for combined particle and continuum dynamics. Europhys. Lett. 2000, 52:271-276.
11. Hadjiconstantinou N.G. Combining atomistic and continuum simulations of contact-line motion. Phys. Rev. E 1999, 59:2475-2478.
12. Werder T., Walther J.H., Koumoutsakos P. Hybrid atomistic-continuum method for the simulation of dense fluid flows. J. Comput. Phys. 2005, 205:373-390.
13. Fabritiis G.D., Delgado-Buscalioni R., Coveney P.V. Multiscale modeling of liquids with molecular specificity. Phys. Rev. Lett. 2006, 97:134501.
14. Kotsalis E.M., Walther J.H., Kaxiras E., Koumoutsakos P. Control algorithm for multiscale flow simulations of water. Phys. Rev. E 2009, 79:045701. (R).
15. Delgado-Buscalioni R., Kremer K., Praprotnik M. Concurrent triple-scale simulation of molecular liquids. J. Chem. Phys. 2008, 128:114110.
16. Fedosov D.A., Karniadakis G.E. Triple-decker: interfacing atomistic-mesoscopic-continuum flow regimes. J. Comput. Phys. 2009, 228:1157-1171.
17. Delgado-Buscalioni R., Kremer K., Praprotnik M. Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water. J. Chem. Phys. 2009, 131:244107.
18. Donev A., Bell J.B., Garcia A.L., Alder B.J. A hybrid particle-continuum method for hydrodynamics of complex fluids. Multiscale Model. Simul. 2010, 8:871-911.
19. Kotsalis E.M., Walther J.H., Koumoutsakos P. Control of density fluctuations in atomistic-continuum simulations of dense liquids. Phys. Rev. E 2007, 76(1):016709.
20. Dupuis A., Kotsalis E.M., Koumoutsakos P. Coupling lattice boltzmann and molecular dynamics models for dense liquids. Phys. Rev. E 2007, 75:046704.
21. Berendsen H.J.C., Grigera J.R., Straatsma T.P. The missing term in effective pair potentials. J. Phys. Chem. 1987, 91:6269-6271.
22. Werder T., Walther J.H., Jaffe R.L., Halicioglu T., Koumoutsakos P. On the water-graphite interaction for use in MD simulations of graphite and carbon nanotubes. J. Phys. Chem. B 2003, 107:1345-1352.
23. Werder T., Walther J.H., Jaffe R.L., Halicioglu T., Koumoutsakos P. On the water-graphite interaction for use in MD simulations of graphite and carbon nanotubes (vol. 107b, p. 1349, 2003). J. Phys. Chem. B 2008, 112(44). pp. 14090-14090.
24. Neumann M. The dielectric constant of water. Computer simulations with the MCY potential. Mol. Phys. 1983, 50. pp. 841-841.
25. Junghans C., Praprotnik M., Kremer K. Transport properties controlled by a thermostat: an extended dissipative particle dynamics thermostat. Soft Matter 2008, 4:156-161.
26. Batchelor G.K. An Introduction To Fluid Dynamics 1967, Cambridge University Press.
27. Song Y., Dai L.L. The shear viscosities of common water models by non-equilibrium molecular dynamics simulations. Mol. Simul. 2010, 36:560-567.
28. 60. J. Phys. Chem. 1994, 98:4188-4190.
29. Padmavathi B.S., Amaranath T., Nigam S.D. Stokes flow past a sphere with mixed slip-stick boundary conditions. Fluid Dyn. Res. 1993, 11:229-234.
30. Zwanzig R., Bixon M. Hydrodinamic theory of the velocity correlation function. Phys. Rev. A 1970, 2:2005-2012.
31. Walther J.H., Werder T., Jaffe R.L., Koumoutsakos P. Hydrodynamic properties of carbon nanotubes. Phys. Rev. E 2004, 69:062201.
32. Schmidt J.R., Skinner J.L. Hydrodynamics boundary conditions, the Stokes-Einstein law and long-time tails in the Brownian limit. J. Chem. Phys. 2003, 119:8062-8068.
33. Dünweg B., Kremer K. Molecular dynamics simulation of a polymer chain in solution. J. Chem. Phys. 1993, 99:6983-6997.