An efficient molecular dynamics simulation method for calculating the diffusion-influenced reaction rates

Journal of Chemical Physics

Volumn 120, Issue 16, 2004, Pages 7564-7575

  Lee, Jinuk ^a   Yang, Seongeun ^a   Kim, Jaemin ^a   Lee, Sangyoub ^a  

^a Seoul National University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DIFFUSION; ELECTRONIC DENSITY OF STATES; FRICTION; HYDRODYNAMICS; REACTION KINETICS; RELAXATION PROCESSES; SOLVENTS;

BIMOLECULAR REACTIONS; NONDIFFUSIVE DYNAMICS; NONREACTIVE EQUILIBRIUM SYSTEM;

MOLECULAR DYNAMICS;

EID: 2342598381     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1687680     Document Type: Article

References (43)

1. M. Smoluchowski, Ann. Phys. (Leipzig) 48, 1103 (1915); Z. Phys. Chem. (Leipzig) 92, 129 (1917).
2. M. Smoluchowski, Ann. Phys. (Leipzig) 48, 1103 (1915); Z. Phys. Chem. (Leipzig) 92, 129 (1917).
3. F. C. Collins and G. E. Kimball, J. Colloid Sci. 4, 425 (1949).
4. S. A. Rice, Comprehensive Chemical Kinetics 25. Diffusion-Limited Reactions (Elsevier, Amsterdam, 1985).
5. H. L. Friedman, J. Phys. Chem. 70, 3931 (1966).
6. J. M. Deutch and B. U. Felderhof, J. Chem. Phys. 59, 1669 (1973).
7. P. G. Wolynes and J. M. Deutch, J. Chem. Phys. 65, 450 (1976).
8. R. Zwanzig and M. Bixon, Phys. Rev. A 2, 2002 (1970); C. M. Hu and R. Zwanzig, J. Chem. Phys. 60, 4354 (1974).
9. R. Zwanzig and M. Bixon, Phys. Rev. A 2, 2002 (1970); C. M. Hu and R. Zwanzig, J. Chem. Phys. 60, 4354 (1974).
10. A. I. Shushin, J. Chem. Phys. 118, 1301 (2003).
11. C. A. Emeis and P. L. Fehder, J. Am. Chem. Soc. 92, 2246 (1970); P. L. Fehder, C. A. Emeis, and R. P. Futrelle, J. Chem. Phys. 54, 4921 (1971).
12. C. A. Emeis and P. L. Fehder, J. Am. Chem. Soc. 92, 2246 (1970); P. L. Fehder, C. A. Emeis, and R. P. Futrelle, J. Chem. Phys. 54, 4921 (1971).
13. W. Dong and J. C. Andre, J. Chem. Phys. 101, 299 (1994).
14. K. Ibuki and M. Ueno, J. Chem. Phys. 106, 10113 (1997); 119, 7054 (2003); Bull. Chem. Soc. Jpn. 70, 543 (1997).
15. K. Ibuki and M. Ueno, J. Chem. Phys. 106, 10113 (1997); 119, 7054 (2003); Bull. Chem. Soc. Jpn. 70, 543 (1997).
16. K. Ibuki and M. Ueno, J. Chem. Phys. 106, 10113 (1997); 119, 7054 (2003); Bull. Chem. Soc. Jpn. 70, 543 (1997).
17. W. Naumann, J. Chem. Phys. 118, 9297 (2003).
18. S. Harris, J. Chem. Phys. 75, 3103 (1981); 77, 934 (1982); 78, 4698 (1983).
19. S. Harris, J. Chem. Phys. 75, 3103 (1981); 77, 934 (1982); 78, 4698 (1983).
20. S. Harris, J. Chem. Phys. 75, 3103 (1981); 77, 934 (1982); 78, 4698 (1983).
21. K. R. Naqvi, K. J. Mork, and S. Waldenstrøm, Phys. Rev. Lett. 49, 304 (1982); K. R. Naqvi, S. Waldenstrøm, and K. J. Mork, J. Chem. Phys. 78, 2710 (1983).
22. K. R. Naqvi, K. J. Mork, and S. Waldenstrøm, Phys. Rev. Lett. 49, 304 (1982); K. R. Naqvi, S. Waldenstrøm, and K. J. Mork, J. Chem. Phys. 78, 2710 (1983).
23. M. G. Sceats, J. Chem. Phys. 84, 5206 (1986); J. Colloid Interface Sci. 129, 105 (1989).
24. M. G. Sceats, J. Chem. Phys. 84, 5206 (1986); J. Colloid Interface Sci. 129, 105 (1989).
25. A. Molski, Chem. Phys. Lett. 148, 562 (1988).
26. W. Dong, F. Baros, and J. C. Andre, J. Chem. Phys. 91, 4643 (1989).
27. S. Lee and M. Karplus, J. Chem. Phys. 86, 1883 (1987); 86, 1904 (1987); 96, 1663 (1992).
28. S. Lee and M. Karplus, J. Chem. Phys. 86, 1883 (1987); 86, 1904 (1987); 96, 1663 (1992).
29. S. Lee and M. Karplus, J. Chem. Phys. 86, 1883 (1987); 86, 1904 (1987); 96, 1663 (1992).
30. S. Yang, J. Kim, and S. Lee, J. Chem. Phys. 111, 10119 (1999).
31. S. Yang, H. Han, and S. Lee, J. Phys. Chem. B 105, 6017 (2001).
32. H. Van Beijeren, W. Dong, and L. Bocquet, J. Chem. Phys. 114, 6265 (2001).
33. R. M. Noyes, J. Chem. Phys. 22, 1349 (1954).
34. G. Wilemski and M. Fixman, J. Chem. Phys. 58, 4009 (1973).
35. Rigorously speaking, the Hamiltonian varies with reaction progress, but the effects of this variation can be neglected in the low reactant concentration limit.
36. G. H. Weiss, J. Chem. Phys. 80, 2880 (1984).
37. IMSL Library Reference Manual, version 1.1 (IMSL, Houston, 1989).
38. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
39. H.-X. Zhou and A. Szabo, J. Chem. Phys. 95, 5948 (1991).
40. Y. Jung and S. Lee, J. Phys. Chem. A 101, 5255 (1997); J. Lee, J. Sung, and S. Lee, J. Chem. Phys. 113, 8686 (2000).
41. Y. Jung and S. Lee, J. Phys. Chem. A 101, 5255 (1997); J. Lee, J. Sung, and S. Lee, J. Chem. Phys. 113, 8686 (2000).
42. R. Kapral, J. Chem. Phys. 68, 1903 (1978).
43. Y. Zhang and J. A. McCammon, J. Chem. Phys. 118, 1821 (2003).