Molecular dynamics simulation studies of benzene, toluene, and p-xylene in a canonical ensemble

Bulletin of the Korean Chemical Society

Volumn 23, Issue 3, 2002, Pages 441-446

  Kim, Ja Hun ^a   Lee, Song Hi ^a  

^a Kyungsung University   (South Korea)

Author keywords

Benzene; Molecular dynamics simulation; P Xylene; Toluene

Indexed keywords

BENZENE; CYCLOHEXANE; HYDROGEN; METHYL GROUP; PARA XYLENE; TOLUENE;

ARTICLE; CALCULATION; DIFFUSION COEFFICIENT; LIQUID; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; PRESSURE;

EID: 0037139882     PISSN: 02532964     EISSN: None     Source Type: Journal    
DOI: 10.5012/bkcs.2002.23.3.441     Document Type: Article

References (26)

1. Lee, S. K.; Lee, S. H. Bull. Korean Chem. Soc. 1999, 20, 893.
2. Lee, S. H. Mol. Sim. 2000, 23, 243.
3. Lee, S. H.; Lee, H.; Park, H.; Rasaiah, J. C. Bull. Korean Chem. Soc. 1996, 17, 735.
4. Chynoweth, S.; Klomp, U. C.; Scales, L. E. Comput. Phys. Commun. 1991, 62, 297.
5. Chynoweth, S.; Klomp, U. C.; Michopoulos, Y. J. Chem. Phys. 1991, 95, 3024.
6. Berker, A.; Chynoweth, S.; Klomp, U. C.; Michopoulos, Y. J. Chem. Soc. Faraday Trans. 1992, 88, 1719.
7. White, D. N. J.; Boville, M. J. J. Chem. Soc. Perkin Trans. 1977, 2, 1610.
8. Chynoweth, S.; Klomp, U. C.; Scales, L. E. Comput. Phys. Commun. 1991, 62, 297.
9. Evans, D. J.; Hoover, W. G.; Failor, B. H.; Moran, B.; Ladd, A. J. C. Phys. Rev. 1983, A28, 1016; Simmons, A. J. D.; Cummings, P. T. Chem. Phys. Lett. 1986, 129, 92.
10. Evans, D. J.; Hoover, W. G.; Failor, B. H.; Moran, B.; Ladd, A. J. C. Phys. Rev. 1983, A28, 1016; Simmons, A. J. D.; Cummings, P. T. Chem. Phys. Lett. 1986, 129, 92.
11. Gear, C. W. Numerical Initial Value Problems in Ordinary Differential Equation; Prentice-Hall: Englewood Cliffs, NJ; 1971.
12. Evans, D. J. Mol. Phys. 1977, 34, 317.
13. Evans, D. J.; Murad, S. Mol. Phys. 1977, 34, 327.
14. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford Univ. Press.: Oxford, 1987; p 64.
15. Lee, S. H.; Kim, H. S.; Pak, H. J. Chem. Phys. 1992, 97, 6933.
16. Cabaço, M. I.; Danten, Y.; Besnard, M.; Guissani, Y.; Guillot, B. J. Phys. Chem. B 1997, 101, 6977.
17. Cabaço, M. I.; Danten, Y.; Besnard, M.; Guissani, Y.; Guillot, B. J. Phys. Chem. B 1998, 102, 10712.
18. Evans, D. J.; Watts, R. O. Mol. Phys. 1976, 32, 93.
19. Lowden, L. J.; Chandler, D. J. Chem. Phys. 1974, 61, 5228.
20. Narten, A. H. J. Chem. Phys. 1968, 48, 1630.
21. Kim, J. H.; Lee, S. H. in preparation.
22. Falcone, D. R.; Douglass, D. C.; McCall, D. W. J. Phys. Chem. 1967, 71, 2754.
23. Graupner, K.; Winter, E. R. S. J. Chem. Soc. 1952, 1145.
24. Hiraoka, H.; Osugi, J.; Jono, W. Rev. Phys. Chem. Japan 1958, 28, 52.
25. Rathbun, R. E.; Babb, A. L. J. Phys. Chem. 1961, 65, 1072.
26. th Ed.; 1969; Vol. II/5a.