Hybrid method coupling fluctuating hydrodynamics and molecular dynamics for the simulation of macromolecules

Journal of Chemical Physics

Volumn 126, Issue 15, 2007, Pages

  Giupponi, G ^a   De Fabritiis, G ^b   Coveney, Peter V ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b Barcelona Biomedical Research Park   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CHAIN LENGTH; COMPUTER SIMULATION; EQUATIONS OF STATE; MACROMOLECULES; POLYMERS; SHEAR VISCOSITY;

FLUCTUATING HYDRODYNAMICS (FH) EQUATIONS; POLYMER CHAINS; SCHMIDT NUMBER; ZIMM MODEL;

MOLECULAR DYNAMICS;

SOLVENT;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; FLOW KINETICS; KINETICS; MACROMOLECULE; METHODOLOGY;

ALGORITHMS; COMPUTER SIMULATION; KINETICS; MACROMOLECULAR SUBSTANCES; MODELS, CHEMICAL; MODELS, MOLECULAR; RHEOLOGY; SOLVENTS;

EID: 34247334627     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2720385     Document Type: Article

References (28)

1. R. G. Larson, The Structure and Rheology of Complex Fluids (Oxford University Press, Oxford, 1999).
2. M. Doi and S. F. Edwards, The Theory of Polymer Dynamics (Clarendon, Oxford, 1995).
3. A. J. C. Ladd, Phys. Rev. Lett. 70, 1339 (1993).
4. N. Sharma and A. Patankar, J. Comput. Phys. 210, 466 (2004).
5. P. Ahlrichs and B. Dünweg, J. Chem. Phys. 111, 8225 (1999).
6. S. Succi, The Lattice Boltzmann Equation for Fluid Dynamics and Beyond (Oxford University Press, Oxford, 2001).
7. P. Ahlrichs and B. Dünweg, Int. J. Mod. Phys. C 9, 1429 (1998).
8. O. B. Usta, A. J. C. Ladd, and J. E. Butler, J. Chem. Phys. 122, 094902 (2005).
9. K. Mussawisade, M. Ripoll, R. G. Winkler, and G. Gomper, J. Chem. Phys. 123, 144905 (2005).
10. J. T. Padding and A. A. Louis, Phys. Rev. E 74, 031402 (2006).
11. S. H. Lee and R. Kapral, J. Chem. Phys. 124, 214901 (2006).
12. J. F. Ryder and J. M. Yeomans, J. Chem. Phys. 125, 194906 (2006).
13. G. De Fabritiis, M. Serrano, R. Delgado-Buscalioni, and P. V. Coveney, Phys. Rev. E 75, 026307 (2007).
14. G. De Fabritiis, R. Delgado-Buscaglioni, and P. V. Coveney, Phys. Rev. Lett. 97, 134501 (2006).
15. L. D. Landau and E. M. Lifshitz, Fluid Mechanics (Pergamon, New York, 1959).
16. G. Giupponi, G. De Fabritiis, and P. V. Coveney, Int. J. Mod. Phys. C (in press).
17. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1989).
18. K. Kremer and G. S. Grest, J. Chem. Phys. 92, 5057 (1990).
19. A. MacKerell, D. Bashford, M. Bellot et al., J. Phys. Chem. B 102, 3586 (1998).
20. E. Pitard, Eur. Phys. J. B 7, 665 (1999).
21. V. Symeonidis, R. G. E. Karniadakis, and B. Caswell, Phys. Rev. Lett. 95, 076001 (2005).
22. G. De Fabritiis, G. Giupponi, and P. V. Coveney, report, 2007 (unpublished).
23. M. E. Cates, J. C. Desplat, P. Stansell, A. J. Wagner, K. Stratford, R. Adhikari, and I. Pagonabaraga, Philos. Trans. R. Soc. London, Ser. A 363, 1833 (2005).
24. J. M. Polson and J. P. Gallant, J. Chem. Phys. 124, 184905 (2006).
25. R. M. Robertson, S. Laib, and D. E. Smith, Proc. Natl. Acad. Sci. U.S.A. 103, 7310 (2006).
26. P. K. Depa and J. K. Maranas, J. Chem. Phys. 123, 094901 (2005).
27. M. Fixman, Macromolecules 14, 1710 (1981).
28. B. Liu and B. Dünweg, J. Chem. Phys. 118, 8061 (2003).