Solid-liquid phase equilibria for mixtures containing diatomic Lennard-Jones molecules

Fluid Phase Equilibria

Volumn 262, Issue 1-2, 2007, Pages 1-13

  Galbraith, Aysa L ^a   Hall, C K ^a  

^a North Carolina State University   (United States)

Author keywords

Free energy calculations; Gibbs Duhem integration; Lennard Jones potential; Solid liquid phase equilibria

Indexed keywords

COMPUTATION THEORY; EQUATIONS OF STATE; FREE ENERGY; PHASE DIAGRAMS; PHASE EQUILIBRIA;

FREE ENERGY CALCULATIONS; GIBBS-DUHEM INTEGRATION; LENNARD-JONES POTENTIAL;

MOLECULAR STRUCTURE;

COMPUTATION THEORY; EQUATIONS OF STATE; FREE ENERGY; MOLECULAR STRUCTURE; PHASE DIAGRAMS; PHASE EQUILIBRIA;

EID: 35748961400     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2007.07.064     Document Type: Article

References (41)

1. Galbraith A.L., and Hall C.K. Fluid Phase Equilib. 241 (2006) 175
2. Panagiotopoulos A.Z. Mol. Phys. 61 (1987) 813
3. Kofke D.A. Mol. Phys. 78 (1993) 1331
4. Kofke D.A. J. Chem. Phys. 98 (1993) 4149
5. Ferrenberg A.M., and Swendsen R.H. Phys. Rev. Lett. 61 (1988) 2635
6. Ferrenberg A.M., and Swendsen R.H. Phys. Rev. Lett. 63 (1989) 1195
7. Hoover W.G., and Ree F.H. J. Chem. Phys. 47 (1967) 4873
8. Frenkel D., and Ladd A.J.C. J. Chem. Phys. 81 (1984) 3188
9. Frenkel D., and Mulder B.M. Mol. Phys. 55 (1985) 1171
10. Vega C., Paras E.P.A., and Monson P.A. J. Chem. Phys. 96 (1992) 9060
11. Vega C., and Monson P.A. J. Chem. Phys. 102 (1995) 1361
12. Lisal M., and Vacek V. Mol. Phys. 19 (1997) 43
13. Shen W.N., and Monson P.A. J. Chem. Phys. 103 (1995) 9756
14. Polson J.M., and Frenkel D. J. Chem. Phys. 109 (1998) 318
15. Malanoski A.P., and Monson P.A. J. Chem. Phys. 110 (1999) 664
16. Polson J.M., and Frenkel D. J. Chem. Phys. 111 (1999) 1501
17. Schroer J.W., and Monson P.A. J. Chem. Phys. 112 (2000) 8950
18. Schroer J.W., and Monson P.A. J. Chem. Phys. 114 (2001) 4124
19. Anwar J., Frenkel D., and Noro M.G. J. Chem. Phys. 118 (2003) 728
20. Das C., and Frenkel D. J. Chem. Phys. 118 (2003) 9433
21. Cao M., and Monson P.A. J. Chem. Phys. 122 (2005) 054505
22. Meijer E.J., Frenkel D., LeSar R.A., and Ladd A.J.C. J. Chem. Phys. 92 (1990) 7570
23. Frenkel D., and Smit B. Understanding Molecular Simulation: From Algorithm to Applications. 2nd ed. (2002), Academic Press, San Diego
24. Chang J., and Sandler S.I. J. Chem. Phys. 118 (2003) 8390
25. Chang J., Lenhoff A.M., and Sandler S.I. J. Chem. Phys. 120 (2004) 3003
26. Grochola G. J. Chem. Phys. 120 (2004) 2122
27. Grochola G. J. Chem. Phys. 122 (2005) 046101
28. Apte P.A., and Kusaka I. J. Chem. Phys. 123 (2005) 194503
29. Eike D.M., Brennecke J.F., and Maginn E.J. J. Chem. Phys. 122 (2005) 014115
30. Bohn M., Lustig R., and Fischer J. Fluid Phase Equilib. 25 (1986) 251
31. Wojcik M., Gubbins K.E., and Powles J.G. Mol. Phys. 45 (1982) 1209
32. Kofke D.A., and Mehta M. Chem. Eng. Sci. 49 (1994) 2633
33. Press W. Numerical Recipes in Fortran (1992), Cambridge University Press, New York
34. Allen M.P., and Tildesley D.J. Computer Simulation of Liquids (1987), Oxford University Press, New York
35. Hansen J.P., and McDonald I.R. Theory of Simple Liquids. 2nd ed. (1986), Academic, New York
36. Polson J.M., Trizac E., Pronk S., and Frenkel D. J. Chem. Phys. 112 (2000) 5339
37. Mezei M., and Beveridge D.L. Ann. NY Acad. Sci. (1986) 482
38. http://www.efunda.com/math/num_integration/findgausslegendre.cfm.
39. Kriebel C., Muller A., Winkelmann J., and Fischer J. Mol. Phys. 84 (1995) 381
40. NIST Online Database, http://www.nist.gov/srd/.
41. Lamm M.H., and Hall C.K. AIChE J. 47 (2001) 1664