Accelerated molecular dynamics of infrequent events

Chemical Engineering Journal

Volumn 74, Issue 1-2, 1999, Pages 77-83

  Pal, S ^a   Fichthorn, K A ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

Molecular dynamic (MD) simulation; Monte Carlo (MC) simulation; Potential energy surface; Transition state theory (TST)

Indexed keywords

ALGORITHMS; ATOMS; BINDING ENERGY; COMPUTER SIMULATION; DIFFUSION IN SOLIDS; MATHEMATICAL MODELS; MONTE CARLO METHODS; SILVER; SURFACE PHENOMENA;

ADATOM; BINDING SITES; POTENTIAL ENERGY SURFACE; TRANSITION STATE THEORY;

MOLECULAR DYNAMICS;

MOLECULAR DIFFUSION;

EID: 0033167047     PISSN: 13858947     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1385-8947(99)00055-8     Document Type: Article

References (25)

1. Voter A.F. Phys. Rev. B. 34:1986;6819.
2. Kang H.C., Weinberg W.H. J. Chem. Phys. 90:1989;2824.
3. Fichthorn K.A., Weinberg W.H. J. Chem. Phys. 95:1991;1090.
4. Dawnkaski E.J., Srivastava D., Garrison B.J. Chem. Phys. Lett. 232:1995;524.
5. Metiu H., Lu Y.-T., Zhang Z. Science. 255:1992;1088.
6. Marcelin R. Ann. Phys. 3:1915;120.
7. Wigner E. Z. Phys. Chem. B. 19:1932;203.
8. Eyring H. J. Chem. Phys. 3:1935;107.
9. Monnerie L., Suter U.W. Adv. Polym. Sci. 116:1994;207.
10. D.N. Theodorou, in: I.C. Sanchez (Ed.), Physics of Polymer Surfaces and Interfaces, Butterworth-Heinemann, Boston, 1992, p. 139.
11. Lancon F., Billard L., Chambron W., Chamberod A. J. Phys. F: Met. Phys. 15:1985;1485.
12. Blöchl P.E., Van de Walle C.G., Pantelides S.T. Phys. Rev. Lett. 64:1990;1401.
13. Voter A.F. J. Chem. Phys. 106:1997;4665.
14. Sevick E.M., Bell A.T., Theodorou D.N. J. Chem. Phys. 98:1993;3196.
15. Steiner M.M., Genilloud P.-A., Wilkins J.W. Phys. Rev. B. 57:1998;10236.
16. Metropolis N., Rosenbluth A., Rosenbluth M., Teller M., Teller E. J. Chem. Phys. 21:1953;1087.
17. Voter A.F., Doll J.D. J. Chem. Phys. 80:1984;5814.
18. M.P. Allen, D.J. Tildesly, Computer Simulation of Liquids, Oxford University Press, Oxford, 1987.
19. Ermak D.L., Buckholtz H. J. Comput. Phys. 35:1980;169.
20. Rahman A. Phys. Rev. A. 136:1964;405.
21. Voter A.F. J. Chem. Phys. 82:1985;1890.
22. Stave M.S., Sanders D.E., Raeker T.J., DePristo A.E. J. Chem. Phys. 93:1990;4413.
23. Sanders D.E., DePristo A.E. Surf. Sci. 260:1992;116.
24. Sanders D.E., DePristo A.E. Surf. Sci. Lett. 264:1992;169.
25. Cohen J.M., Voter A.F. Surf. Sci. 313:1994;439.