Molecular dynamics simulation studies of benzene, toluene, and p-xylene in NpT ensemble: Thermodynamic, structural, and dynamic properties

Bulletin of the Korean Chemical Society

Volumn 23, Issue 3, 2002, Pages 447-453

  Kim, Ja Hun ^a   Lee, Song Hi ^a  

^a Kyungsung University   (South Korea)

Author keywords

Benzene; Molecular dynamics simulation; NpT ensemble; P Xylene; Toluene

Indexed keywords

BENZENE; METHYL GROUP; PARA XYLENE; TOLUENE;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; DIFFUSION COEFFICIENT; LIQUID; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR MODEL; PRESSURE; THERMODYNAMICS;

EID: 0037139893     PISSN: 02532964     EISSN: None     Source Type: Journal    
DOI: 10.5012/bkcs.2002.23.3.447     Document Type: Article

References (22)

1. Kim, J. H.; Lee, S. H. Bull. Korean Chem. Soc. 2001, 23, 441.
2. Evans, D. J.; Morriss, G. P. Chem. Phys. 1983, 77, 63.
3. Evans, D. J.; Morriss, G. P. Comput. Phys. Repts. 1984, 1, 297.
4. (a) Evans, D. J.; Hoover, W. G.; Failor, B. H.; Moran, B.; Ladd, A. J. C. Phys. Rev. A 1983, 28, 1016.
5. (b) Simmons, A. D.; Cummings, P. T. Chem. Phys. Lett. 1986, 129, 92.
6. Lee, S. H.; Kim, H. S.; Pak, H. J. Chem. Phys. 1992, 97, 6933.
7. Evans, D. J. Mol. Phys. 1977, 34, 317.
8. Evans, D. J.; Murad, S. Mol. Phys. 1977, 34, 327.
9. Cummings, P. T.; Varner, Jr. T. L. J. Chem. Phys. 1988, 89, 6391.
10. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford Univ. Press.: Oxford, 1987; p 64.
11. Gear, C. W. Numerical Initial Value Problems in Ordinary Differential Equation; Prentice-Hall: Englewood Cliffs, NJ, 1971.
12. Ben-Naim, A.; Marcus, Y. J. Chem. Phys. 1984, 81, 2016.
13. Narten, A. H. J. Chem. Phys. 1968, 48, 1630.
14. Lowden, L. J.; Chandler, D. J. Chem. Phys. 1974, 61, 5228.
15. Cabaço, M. I.; Danten, Y.;. Besnard, M.; Guissani, Y.; Guillot, B J. Phys. Chem. B 1997, 101, 6977.
16. Falcone, D. R.; Douglass, D. C.; McCall, D. W. J. Phys. Chem. 1967, 71, 2754.
17. Graupner, K.; Winter, E. R. S. J. Chem. Soc. 1952, 1145.
18. Hiraoka, H.; Osugi, J.; Jono, W. Rev. Phys. Chem. Japan 1958, 28, 52.
19. Rathbun, R. E.; Babb, A. L. J. Phys. Chem. 1961, 65, 1072.
20. th Ed.; 1969; Vol. II/5a.
21. Ciccotti, G.; Ferrario, M.; Hynes, J. T.; Kapral, R. J. Chem. Phys. 1990, 93, 7137.
22. Kubo, R. Rep. Prog. Phys. 1966, 29, 255.