Enthalpies of mixing predicted using molecular dynamics simulations and OPLS force field

Fluid Phase Equilibria

Volumn 289, Issue 2, 2010, Pages 156-165

  Dai, Jianxing ^a   Li, Xiaofeng ^a   Zhao, Lifeng ^a   Sun, Huai ^a  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

Author keywords

Enthalpy of mixing; Force field; Molecular simulation

Indexed keywords

ENTHALPY OF MIXING; EXPERIMENTAL DATA; FORCE FIELDS; INTERACTION TERM; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; NON-ADDITIVE; POLARIZATION EFFECT; QUALITY OF PREDICTIONS;

ENTHALPY; FORECASTING; MIXING; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE;

BINARY MIXTURES;

EID: 74149086941     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2009.11.028     Document Type: Article

References (44)

1. Fischer J., Moller D., Chialvo A., and Haile J.M. Fluid Phase Equilib. 48 (1989) 161-176
2. Carvalho J.P., Ramalho J.P.P., and Martins L.F.G. J. Phys. Chem. B 111 (2007) 6437-6443
3. Milano G., and Müller-Plathe F. J. Phys. Chem. B 108 (2004) 7415-7423
4. Chitra R., and Smith P.E. J. Chem. Phys. 114 (2001) 426-435
5. González-Salgado D., and Nezbeda I. Fluid Phase Equilib. 240 (2006) 161-166
6. Yu H., Geerke D.P., Liu H., and van Gunsteren W.F. J. Comput. Chem. 27 (2006) 1494-1504
7. Zhong Y., Warren G.L., and Patel S. J. Comput. Chem. 29 (2008) 1142-1152
8. Guevara-Carrion G., Nieto-Draghi C., Vrabec J., and Hasse H. J. Phys. Chem. B 112 (2008) 16664-16674
9. Zhang Q., Zhang X., and Zhao D. J. Mol. Liq. 145 (2009) 67-81
10. Zoranić L., Mazighi R., Sokolić F., and Perera A. J. Chem. Phys. 130 (2009) 124315-1-124315-12.
11. Jorgensen W.L., Maxwell D.S., and Tirado-Rives J. J. Am. Chem. Soc. 118 (1996) 11225-11236
12. Essmann U., Perera L., Berkowitz M.L., Darden T., Lee H., and Pedersen L.G. J. Chem. Phys. 103 (1995) 8577-8593
13. Berendsen J.C., Postma J.P.M., van Gunsteren W.F., DiNola A., and Haak J.R. J. Chem. Phys. 81 (1984) 3684-3690
14. van der Spoel D., Lindahl E., Hess B., Groenhof G., Mark A.E., and Berendsen H.J.C. J. Comput. Chem. 26 (2005) 1701-1718
15. Lindahl E., Hess B., and van der Spoel D. J. Mol. Mod. 7 (2001) 306-317
16. Berendsen H.J.C., van der Spoel D., and van Drunen R. Comp. Phys. Commun. 91 (1995) 43-56
17. Thomas L.L., Christakis T.J., and Jorgensen W.L. J. Phys. Chem. B 110 (2006) 21198-21204
18. Rizzo R.C., and Jorgensen W.L. J. Am. Chem. Soc. 121 (1999) 4827-4836
19. Jorgensen W.L., and Jenson C. J. Comput. Chem. 19 (1998) 1179-1186
20. Flyvbjerg H., and Petersen H.G. J. Chem. Phys. 91 (1989) 461-466
21. M. P. Allen, D. J. Tildesley, Computer Simulation of Liquids, 1st ed., Clarendon Press, New York, 1989.
22. Baker C.M., and Grant G.H. J. Chem. Theory Comput. 2 (2006) 947-955
23. Lide D.R. CRC Handbook of Chemistry and Physics. 75th ed. (1994-1995), CRC Press, Boca Raton, FL
24. Yaws C.L. Chemical Properties Handbook (1999), McGraw-Hill Book Co., London
25. Steele W.V., and Chirico R.D. J. Phys. Chem. Ref. Data 22 (1993) 377-430
26. Robert D.G. J. Phys. Chem. Ref. Data 18 (1989) 1565-1636
27. Muncsch E. Thermochim. Acta 22 (1978) 237-255
28. Wang Z., Benson G.C., and Lu B.C.-Y. J. Chem. Eng. Data 49 (2004) 311-312
29. Wang Z., Benson G.C., and Lu B.C.-Y. J. Chem. Thermodyn. 36 (2004) 45-47
30. Coxam J.Y., Gillespie S.E., Oscarson J.L., and Izatt R.M. J. Chem. Thermodyn. 27 (1995) 1133-1139
31. Battler J.R., and Rowley R.L. J. Chem. Thermodyn. 17 (1985) 719-732
32. Christensen J.J., Hanks R.W., and Jzatt R.M. Handbook of Heat of Mixing (1982), John Wiley & Sons Inc., New York
33. Sipowska J.T., Ott J.B., Lemon L.R., Marchant B.G., and Brown P.R. J. Chem. Thermodyn. 27 (1995) 1355-1364
34. Lien P.-J., Lin H.-m., and Lee M.-J. J. Chem. Eng. Data 48 (2003) 359-361
35. Pflug H.D., Pope A.E., and Benson G.C. J. Chem. Eng. Data 13 (1968) 408-410
36. Li X., Zhao L., Cheng C., Liu L., and Sun H. Fluid Phase Equilib. 274 (2008) 36-43
37. Dixit S., Crain J., Poon W.C.K., Finney J.L., and Soper A.K. Nature 116 (2002) 829-832
38. Iloukhani H., Rezaei-Sameti M., and Basiri-Parsa J. J. Chem. Thermodyn. 38 (2006) 975-982
39. Baragi J.G., and Aralaguppi M.I. J. Chem. Thermodyn. 38 (2006) 1717-1724
40. Baragi J.G., Aralaguppi M.I., Kariduraganavar M.Y., Kulkarni S.S., Kittur A.S., and Aminabhavi T.M. J. Chem. Thermodyn. 38 (2006) 75-84
41. Dutta-Choudhury M.K., Dessauges G., and Van Hook W.A. J. Phys. Chem. 86 (1982) 4068-4073
42. Sastry N.V., and Valand M.K. J. Chem. Eng. Data 41 (1996) 1421-1425
43. Chen G., and Knapp H. J. Chem. Eng. Data 40 (1995) 1001-1004
44. Warshel A., Kato M., and Pisliakov A.V. J. Chem. Theory Comput. 3 (2007) 2034-2045