System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions

Journal of Physical Chemistry B

Volumn 108, Issue 40, 2004, Pages 15873-15879

  Yeh, In Chul ^a   Hummer, Gerhard ^a  

^a NATIONAL INSTITUTE OF DIABETES AND DIGESTIVE AND KIDNEY DISEASES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

NONPERIODIC SYSTEMS; SOLVATION; TRANSPORT PROPERTY;

BOUNDARY CONDITIONS; COMPUTER SIMULATION; CRYSTAL LATTICES; DIFFUSION; FREE ENERGY; HYDRODYNAMICS; TEMPERATURE; VISCOSITY;

MOLECULAR DYNAMICS;

EID: 6444220229     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0477147     Document Type: Article

References (50)

1. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, U.K., 1987.
2. In Simulation and Theory of Electrostatic Interactions in Solution. Computational Chemistry, Biophysics, and Aqueous Solutions; Pratt, L. R., Hummer, G., Eds.; AIP Conference Proceedings, Vol. 492; American Institute of Physics: Melville, NY, 1999.
3. Oseen, C. W. Hydrodynamik; Akademische Verlagsgesellschaft: Leipzig, Germany, 1927.
4. Yamakawa, H. Modern Theory of Polymer Solutions; Harper & Row: New York, 1971; Chapter 32.
5. Dünweg, B.; Kremer, K. Phys. Rev. Lett. 1991, 66, 2996.
6. Dünweg, B.; Kremer, K. J. Chem. Phys. 1993, 99, 6983.
7. Yen, I.-C.; Hummer, G. Biophys. J. 2004, 86, 681.
8. Smith, P. E.; van Gunsteren, W. F. J. Mol. Biol. 1994, 236, 629.
9. Hummer, G.; Soumpasis, D. M. J. Chem. Phys. 1993, 98, 581.
10. Hummer, G.; Pratt, L. R.; García, A. E. J. Phys. Chem. 1996, 100, 1206.
11. Figueirido, F.; Del Buono, G. S.; Levy, R. M. J. Chem. Phys. 1995, 103, 6133.
12. Figueirido, F.; Del Buono, G. S.; Levy, R. M. J. Phys. Chem. B 1997, 101, 5622.
13. Lynden-Bell, R. M.; Rasaiah, J. C. J. Chem. Phys. 1997, 107, 1981.
14. Hummer, G.; Pratt, L. R.; García, A. E. J. Chem. Phys. 1997, 107, 9275.
15. Hünenberger, P. H.; McCammon, J. A. J. Chem. Phys. 1999, 110, 1856.
16. Hasimoto, H. J. Fluid Mech. 1959, 5, 317.
17. Beenakker, C. W. J. J. Chem. Phys. 1986, 85, 1581.
18. Ewald, P. P. Ann. Phys. (Leipzig) 1921, 64, 253.
19. Rotne, J.; Prager, S. J. Chem. Phys. 1969, 50, 4831.
20. Fushiki, M. Phys. Rev. E 2003, 68, 021203.
21. Uchida, S. Rep. Inst. Sci. Technol. Tokyo 1949, 3, 97.
22. Alder, B. J.; Wainwright, T. E. Phys. Rev. A 1970, 1, 18.
23. Ernst, M. H.; Hauge, E. H.; van Leeuwen, J. M. J. Phys. Rev. Lett. 1970, 25, 1254.
24. Zwanzig, R.; Bixon, M. Phys. Rev. A 1970, 2, 2005.
25. Kirkwood, J. G.; Riseman, J. J. Chem. Phys. 1948, 16, 565.
26. Dünweg, B. J. Chem. Phys. 1993, 99, 6977.
27. Stockmayer, W. H. In Molecular Fluids (Fluides Moleculaires); Balian, R., Weill, G., Eds.; Gordon and Breach: London, 1976; pp 107-149.
28. Happel, J.; Brenner, H. Low Reynolds Number Hydrodynamics; Prentice Hall: Englewood Cliffs, NJ, 1965.
29. Burgers, J. M. Second Report on Viscosity and Plasticity of the Amsterdam Academy of Sciences; Nordemann: New York, 1938; Chapter 3.
30. Yamakawa, H.; Fujii, M. Macromolecules 1973, 6, 407.
31. Brush, S. G.; Sahlin, H. L.; Teller, E. J. Chem. Phys. 1966, 45, 2102.
32. Cichocki, B.; Felderhof, B. U.; Hinsen, K. Phys. Rev. A 1989, 39, 5350.
33. Hummer, G.; Pratt, L. R.; García, A. E. J. Phys. Chem. A 1998, 102, 7885.
34. Nijboer, B. R. A.; Ruijgrok, T. W. J. Stat. Phys. 1988, 53, 361.
35. Placzek, G.; Nijboer, B. R. A.; van Hove, L. Phys. Rev. 1951, 82, 392.
36. Holian, B. L.; Evans, D. J. J. Chem. Phys. 1983, 78, 5147.
37. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
38. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089.
39. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577.
40. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Di Nola, A. ; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
41. Zwanzig, R. J. Chem. Phys. 1970, 52, 3625.
42. Hummer, G.; Grønbech-Jensen, N.; Neumann, M. J. Chem. Phys. 1998, 109, 2791.
43. Koneshan, S.; Lynden-Bell, R. M.; Rasaiah, J. C. J. Am. Chem. Soc. 1998, 120, 12041.
44. Hess, B. J. Chem. Phys. 2002, 116, 209.
45. Feller, S. E.; Pastor, R. W.; Rojnuckarin, A.; Bogusz, S.; Brooks, B. R. J. Phys. Chem. 1996, 100, 17011.
46. Sigurgeirsson, H.; Heyes, D. M. Mol. Phys. 2003, 101, 469.
47. van der Spoel, D.; van Maaren, P. J.; Berendsen, H. J. C. J. Chem. Phys. 1998, 108, 10220.
48. Mark, P.; Nilsson, L. J. Comput. Chem. 2002, 23, 1211.
49. Spangberg, D.; Hermansson, K. J. Chem. Phys. 2003, 119, 7263.
50. Spangberg, D.; Hermansson, K. J. Chem. Phys. 2004, 120, 4829.