Effect of torsional potential on the predicted phase behavior of n-alkanes

Fluid Phase Equilibria

Volumn 279, Issue 2, 2009, Pages 100-104

  Bernard Brunel, Damien A ^a   Potoff, Jeffrey J ^a  

^a Wayne State University   (United States)

Author keywords

Monte Carlo; Simulation; Torsional potential; Vapor liquid equilibria

Indexed keywords

CONFORMATIONAL BEHAVIORS; CRITICAL TEMPERATURES; DIHEDRAL ANGLES; EXCLUDED VOLUMES; FORCE FIELDS; FREE ROTATIONS; FREELY JOINTED CHAINS; GRAND CANONICAL ENSEMBLES; LIQUID DENSITIES; MINIMUM ENERGIES; MONTE CARLO; MONTE CARLO SIMULATIONS; N-ALKANES; SATURATED LIQUID DENSITIES; SIMULATION; TORSIONAL POTENTIAL; VAPOR-LIQUID EQUILIBRIA;

CONFORMATIONS; DENSITY OF LIQUIDS; MONTE CARLO METHODS; PARAFFINS; RADAR ANTENNAS; ROTATION; VAPOR PRESSURE; VAPORS;

LIQUIDS;

EID: 63749094067     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2009.02.008     Document Type: Article

References (35)

1. Jorgensen W.L., Madura J.D., and Swenson C.J. J. Am. Chem. Soc. 106 (1984) 6638
2. MacKerell A.D., Wirkiewicz-Kuczera J., and Karplus Jr. M. J. Am. Chem. Soc. 117 (1995) 11946
3. MacKerell A.D., Basford D., Bellot M., Dunbrack J., Evanseck J.D., Field M.J., Fischer S., Gao J., Guo H., Ha S., Joseph-McCarty D., Kuchnin L., Kuczera K., Lau F.T.W., Mattos C., Michnick S., Ngo T., Nguyen D.T., Prodhom B., Reiher W.E., Roux B., Schlenkrich M., Smith J.C., Stote R., Strauh J., Watannabe M., Wirkiewicz-Kuczera J., Yin D., and Karplus Jr. M. J. Phys. Chem. B 102 (1998) 3586
4. Halgren T.A., and Nachbar R.B. J. Comput. Chem. 17 (1996) 490
5. Jorgensen W.L., Maxwell D.S., and Tirado-Rives J. J. Am. Chem. Soc. 118 (1996) 11225
6. Kahn K., and Bruce T.C. J. Comput. Chem. 23 (2002) 977
7. Travis K.P., Brown D., and Clarke J.H.R. J. Chem. Phys. 102 (1995) 2174
8. Nieto-Draghi C., Ungerer P., and Rousseau B. J. Chem. Phys. 125 (2006) 044517
9. Cornell W.D., Cieplak P., Bayly C.I., Gould I.R., Merz K.M., Ferguson D.M., Spellmeyer D.C., Fox T., Caldwell J.W., and Kollman P.A. J. Am. Chem. Soc. 117 (1995) 5179
10. Nieto-Draghi C., Ungere P., and Rousseau B. J. Chem. Phys. 125 (2006) 44517
11. Nath S.K., Escobedo F.A., and de Pablo J.J. J. Chem. Phys. 108 (1998) 9905
12. Errington J.R., and Panagiotopoulos A.Z. J. Phys. Chem. B 103 (1999) 4485
13. Ungerer P., Beauvais C., Belhommelle J., Boutin A., Rousseau B., and Fuchs A.H. J. Chem. Phys. 112 (2000) 5499
14. Li H.-C., McCabe C., Cui S.T., Cummings P.T., and Cochran H.D. Fluid Phase Equilibr. 100 (2002) 265
15. Martin M.G., and Siepmann J.I. J. Phys. Chem. B 102 (1998) 2569
16. Martin M.G., and Siepmann J.I. J. Phys. Chem. B 103 (1999) 4508
17. Chen B., and Siepmann J.I. J. Phys. Chem. B 103 (1999) 5370
18. Wick C.D., Martin M.G., and Siepmann J.I. J. Phys. Chem. B 104 (2000) 8008
19. Chen B., Potoff J.J., and Siepmann J.I. J. Phys. Chem. B 105 (2001) 3093
20. Stubbs J.M., Potoff J.J., and Siepmann J.I. J. Phys. Chem. B 108 (2004) 17596
21. Wick C.D., Stubbs J.M., Rai N., and Siepmann J.I. J. Phys. Chem. B 109 (2005) 18974
22. Lubna N., Kamath G., Potoff J.J., Rai N., and Siepmann J.I. J. Phys. Chem. B 109 (2005) 24100
23. Rai N., and Siepmman J.I. J. Phys. Chem. B 111 (2007) 10790
24. Zhang L., and Siepmann J.I. J. Phys. Chem. B 109 (2005) 2911
25. Lorentz H.A. Ann. Phys. 12 (1981) 127
26. Berthelot D.C., and Hebd R. Seanc. Acad. Sci. (Paris) 126 (1998) 1703
27. http://towhee.sourceforge.net/.
28. Ferrenberg A.M., and Swendsen R.H. Phys. Rev. Lett. 61 (1988) 2635
29. Ferrenberg A.M., and Swendsen R.H. Phys. Rev. Lett. 63 (1989) 1195
30. Potoff J.J., and Panagiotopoulos A.Z. J. Chem. Phys. 109 (1998) 10914
31. Wood W.W. J. Chem. Phys. (1968) 415
32. McDonald I.R. Mol. Phys. 23 (1972) 41
33. Rowildson J.S., and Widom B. Molecular Theory of Capillarity (1982), Clarendon Press, Oxford
34. Rowlinson J.S., and Swinton F.L. Liquids and Liquid Mixtures. 3rd ed. (1982), Butterworth, London
35. Ungerer P., Nieto-Draghi C., Lachet V., Wender A., Di Lella A., Boutin A., Rousseau B., and Fuchs A.H. Mol. Sim. 33 (2007) 287