Efficient simulation of chemical potentials and phase equilibria in associating fluids: Monomer/dimer insertion versus gradual particle insertion in primitive water models

Molecular Physics

Volumn 104, Issue 2, 2006, Pages 233-241

  Vörtler, Horst L ^a   Kettler, Matthias ^a  

^a UNIVERSITY OF LEIPZIG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; DIMERS; ISOTHERMS; MONOMERS; PHASE EQUILIBRIA; THERMAL EFFECTS; WATER;

ASSOCIATING FLUIDS; CHEMICAL POTENTIALS; PARTICLE INSERTION; PRIMITIVE WATER MODELS;

FLUID DYNAMICS;

EID: 31744438506     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970500404455     Document Type: Article

References (34)

1. A. Rahman, F.H. Stillinger. J. chem. Phys., 55, 3336 (1971).
2. F.H. Stillinger. Adv. Chem. Phys., 31, 1 (1975).
3. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, M.L. Klein. J. chem. Phys., 79, 926 (1983).
4. B.M. Pettitt, P.J. Rossky. J. chem. Phys., 77, 1451 (1982).
5. A. Kovalenko, F. Hirata. J. theor. Comput. Chem., 1, 381 (2002).
6. I. Nezbeda, J. Kolafa. Molec. Phys., 97, 1105 (1999).
7. J. Kolafa, I. Nezbeda. Molec. Phys., 98, 1505 (2000).
8. I. Nezbeda, M. Lisal. Molec. Phys., 98, 291 (2001).
9. W. Bol. Molec. Phys., 45, 605 (1982).
10. L.W. Dahl, H.C. Anderson. J. chem. Phys., 78, 1980 (1983).
11. W.R. Smith, I. Nezbeda. J. chem. Phys., 81, 3694 (1984).
12. J. Kolafa, I. Nezbeda. Molec. Phys., 61, 161 (1987).
13. I. Nezbeda. J. molec. Liq., 73-74, 317 (1997).
14. I. Nezbeda, U. Weingertl. Molec. Phys., 99, 1596 (2001).
15. I. Nezbeda, J. Slovak. Molec. Phys., 90, 353 (1997).
16. J. Slovak, I. Nezbeda. Molec. Phys., 90, 661 (1997).
17. H.L. Vörtler, M. Kettler. Chem. Phys. Lett., 266, 368 (1997).
18. J. Galle, H.L. Vörtler. Surf. Sci., 421, 33 (1999).
19. C.J. Segura, J. Zhang, W.G. Chapman. Molec. Phys., 99, 1 (2001).
20. J. Galle, H.L. Vörtler. Surf. Sci., 481, 39 (2001).
21. B. Widom. J. Chem. Phys., 39, 2808 (1963).
22. H.L. Vörtler, M. Kettler. Chem. Phys. Lett., 377, 557 (2003).
23. I. Nezbeda, J. Kolafa. Molec. Simulat., 5, 391 (1991).
24. J. Kolafa, H.L. Vörtler, K. Aim, I. Nezbeda. Molec. Simulat., 11, 305 (1993).
25. M. Kettler, H.L. Vörtler, I. Nezbeda, M. Strnad. Fluid Phase Equilib., 181, 83 (2001).
26. S. Tripathi, W.G. Chapman. Molec. Phys., 101, 1199 (2003).
27. B. Widom. J. stat. Phys., 19, 563 (1978).
28. I. Nezbeda. Molec. Phys., 91, 1125 (1997).
29. H. Flyvbjerg, H.G. Peterson. J. chem. Phys., 91, 461 (1989).
30. H.L. Vörtler, W.R. Smith. J. chem. Phys., 112, 5168 (2000).
31. F.J. Wegner. Phys. Rev. B, 5, 4529 (1972).
32. D.G. Green, G. Jackson. J. chem. Phys., 101, 3190 (1994).
33. L. Vega, E. de Miguel, L.F. Rull, G. Jackson, I.A. McLure. J. chem. Phys., 96, 2296 (1992).
34. M. Kettler, I. Nezbeda, A.A. Chialvo, P.T. Cummings. J. phys. Chem. B, 106, 7537 (2002).