Molecular dynamics simulation of the liquid-vapor interface: I. The orientational profile of 2-center Lennard-Jones and of Stockmayer fluid molecules

Journal of Molecular Liquids

Volumn 115, Issue 1, 2004, Pages 29-39

  Enders, S ^a,b   Kahl, H ^a   Mecke, M ^a   Winkelmann, J ^a  

^a MARTIN LUTHER UNIVERSITY HALLE WITTENBERG   (Germany)

^b RCTAPP   (Germany)

Author keywords

Liquid vapor interface; Molecular dynamics; Molecular orientation

Indexed keywords

COMPUTER SIMULATION; ELECTROSTATICS; FLUID DYNAMICS; LATTICE CONSTANTS; MOLECULAR ORIENTATION; TEMPERATURE CONTROL; VAPORS;

DENSITY FUNCTIONAL THEORY (DFT); DIPOLAR STRENGTH; LIQUID VAPOR INTERFACES; MOLECULAR SIMULATION;

MOLECULAR DYNAMICS;

EID: 3142735913     PISSN: 01677322     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molliq.2003.12.020     Document Type: Article

References (58)

1. Mecke M., Winkelmann J., Fischer J. J. Chem. Phys. 107:1997;9264-9270.
2. Mecke M., Fischer J., Winkelmann J. J. Chem. Phys. 114:2001;5842-5852.
3. Mecke M., Winkelmann J., Fischer J. J. Chem. Phys. 110:1999;1188-1194.
4. Taylor R.S., Garrett B.C. J. Phys. Chem. B. 103:1999;844-851.
5. Kalos M.H., Percus J.K., Rao M. J. Stat. Phys. 17:1977;111-136.
6. Chapela G.A., Saville G., Thompson S.M., Rowlinson J.S. J. Chem. Soc. Faraday Trans. 2. 73:1977;1133-1144.
7. Chapela G.A., Saville G., Rowlinson J.S. Faraday Discuss. Chem. Soc. 59:1975;22-28.
8. Liu K.S. J. Chem. Phys. 60:1974;4226-4230.
9. Lee J.K., Barker J.A., Pound G.M. J. Chem. Phys. 60:1974;1976-1980.
10. Miyazaki J., Barker J.A., Pound G.M. J. Chem. Phys. 64:1976;3364-3369.
11. Rao M., Levesque D. J. Chem. Phys. 65:1976;3233-3236.
12. Rao M., Berne B.J. Mol. Phys. 37:1979;455-461.
13. Walton J.P.R.B., Tildesley D.J., Rowlinson J.S., Henderson J.R. Mol. Phys. 48:1983;1357-1368.
14. Matsumoto M., Kataoka Y. J. Chem. Phys. 88:1988;3233-3245.
15. Nijmeijer M.J.P., Bakker A.F., Bruin C., Sikkenk J.H. J. Chem. Phys. 89:1988;3789-3792.
16. Salomons E., Mareschal M. J. Phys.: Condens. Matter. 3:1991;3645-3661.
17. Holcomb C.D., Clancy P., Thompson S.M., Zollweg J.A. Fluid Phase Equilibria. 75:1992;185-196.
18. Holcomb C.D., Clancy P., Thompson S.M., Zollweg J.A. Fluid Phase Equilibria. 88:1993;303.
19. Holcomb C.D., Clancy P., Zollweg J.A. Mol. Phys. 78:1993;437-459.
20. Chen L.J. J. Chem. Phys. 103:1995;10 214-10 216.
21. Blokhuis E.M., Bedeaux D., Holcomb C.D., Zollweg J.A. Mol. Phys. 85:1995;665-669.
22. Alejandre J., Tildesley D.J., Chapela G.A. J. Chem. Phys. 102:1995;4574-4583.
23. Tarek M., Tobias D.J., Klein M.L. J. Phys. Chem. 99:1995;1393-1402.
24. Sides S.W., Grest G.S., Lacasse M.D. Phys. Rev. E. 60:1999;6708-6713.
25. Toxvaerd S., Stecki J. J. Chem. Phys. 102:1995;7163-7168.
26. Stecki J., Toxvaerd S. J. Chem. Phys. 103:1995;4352-4359.
27. Benjamin I. J. Chem. Phys. 97:1992;1432-1445.
28. Meyer M., Mareschal M., Hayoun M. J. Chem. Phys. 89:1988;1067-1073.
29. Diaz-Herrera E., Alejandre J., Ramirez-Santiago G., Forstmann F. J. Chem. Phys. 110:1999;8084-8089.
30. Barker J.A., Watts R.O. Mol. Phys. 26:1973;789-792.
31. Onsager L. J. Am. Chem. Soc. 58:1936;1486-1493.
32. Smith E.R., Perram J. Mol. Phys. 30:1975;31-36.
33. de Leeuw S.W., Perram J.W., Smith E.R. Proc. R. Soc. Lond. Ser A. 373:1980;27-56.
34. de Leeuw S.W., Perram J.W., Smith E.R. Ibid. 373:1980;57-65.
35. Heyes D.M. J. Chem. Phys. 74:1981;1924-1929.
36. Kriebel C., Mecke M., Winkelmann J., Vrabec J., Fischer J. Fluid Phase Equilibria. 142:1998;15-32.
37. M. Mecke, PhD Thesis University Halle 1999; M. Mecke, 'Computersimulationen zur Struktur und zu Grenzflächeneigenschaften in den Phasengrenzen molekularer und polarer Fluide sowie binärer Mischungen', Fortschr.-Ber. VDI Reihe 3 Nr. 646, VDI-Verlag Düsseldorf, 2000.
38. M. Mecke, PhD Thesis University Halle 1999; M. Mecke, 'Computersimulationen zur Struktur und zu Grenzflächeneigenschaften in den Phasengrenzen molekularer und polarer Fluide sowie binärer Mischungen', Fortschr.-Ber. VDI Reihe 3 Nr. 646, VDI-Verlag Düsseldorf, 2000.
39. Winkelmann J. J. Phys.: Condens. Matter. 13:2001;4739-4768.
40. Frodl P., Dietrich S. Phys. Rev. E. 48:1993;3741-3759.
41. Frodl P., Dietrich S. Phys. Rev. E. 45:1992;7330-7354.
42. Frodl P., Dietrich S. Phys. Rev. E. 48:1993;3203.
43. Iatsevitch S., Forstmann F. Mol. Phys. 98:2000;1309-1322.
44. Gubbins K.E., Thompson S.M. Faraday Symp. Chem. Soc. 16:1981;59-70.
45. Thompson S.M., Gubbins K.E. J. Chem. Phys. 70:1979;4947-4951.
46. Thompson S.M., Gubbins K.E. J. Chem. Phys. 74:1981;6467-6479.
47. Zakharov V.V., Brodskaya E.N., Laaksonen A. J. Chem. Phys. 107:1997;10 675-10 683.
48. Michael D., Benjamin I. J. Phys. Chem. 99:1995;1530-1536.
49. Shin J.Y., Abbott N.L. Langmuir. 17:2001;8434-84443.
50. Linse P. J. Chem. Phys. 86:1987;4177-4187.
51. Jedlovszky P., Vincze A., Horvai G. J. Chem. Phys. 117:2002;2271-2280.
52. Kusalik P.G. J. Chem. Phys. 93:1990;3520-3535.
53. Fincham D. Inf. Q. CCP5. 38:1993;17-34.
54. Nosé S., Klein M.L. Mol. Phys. 50:1983;1055-1076.
55. Heyes D.M. Phys. Rev. B. 49:1994;755-764.
56. Eggebrecht J., Thompson S.M., Gubbins K.E. J. Chem. Phys. 86:1987;2299-2308.
57. Harris J.G. J. Phys. Chem. 96:1992;5077-5086.
58. I. Nezbeda, private communication (2003).