A classical density functional theory study of the neat n-alkane/water interface

Journal of Physical Chemistry C

Volumn 116, Issue 33, 2012, Pages 17641-17649

  Marshall, Bennett D ^a   Cox, Kenneth R ^a   Chapman, Walter G ^a  

^a Rice University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMISTIC MOLECULAR DYNAMICS SIMULATIONS; BULK PROPERTIES; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY PROFILE; INTERFACIAL WIDTH; N-ALKANES; NORMAL ORIENTATION; ORDER PARAMETER; PARAMETER MODEL; WATER PHASE;

HEXANE; MOLECULAR DYNAMICS; PARAFFINS;

DENSITY FUNCTIONAL THEORY;

EID: 84868544726     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp304634w     Document Type: Article

References (49)

1. Benjamin, I. Annual review of physical chemistry 1997, 48(1), 407-451.
2. Goebel, A.; Lunkenheimer, K. Langmuir 1997, 13(2), 369-372.
3. Mitrinovic, D. M.; Tikhonov, A. M.; Li, M.; Huang, Z.; Schlossman, M. L. Physical review letters 2000, 85(3), 582-585.
4. Mitrinovic, D. M.; Zhang, Z.; Williams, S. M.; Huang, Z.; Schlossman, M. L. J. Phys. Chem. B 1999, 103(11), 1779-1782.
5. Schlossman, M. L. Current opinion in colloid & interface science 2002, 7(3-4), 235-243.
6. Conboy, J.; Daschbach, J.; Richmond, G. The Journal of Physical Chemistry 1994, 98(39), 9688-9692.
7. Nicolas, J.; De Souza, N. J. Chem. Phys. 2004, 120, 2464.
8. Patel, H. A.; Nauman, E. B.; Garde, S. J. Chem. Phys. 2003, 119, 9199.
9. Rivera, J. L.; McCabe, C.; Cummings, P. T. Phys. Rev. E 2003, 67(1), 011603.
10. van Buuren, A. R.; Marrink, S. J.; Berendsen, H. J. C. The Journal of Physical Chemistry 1993, 97(36), 9206-9212.
11. Duque, D.; Vega, L. F. J. Chem. Phys. 2004, 121, 8611.
12. Emborsky, C. P.; Feng, Z.; Cox, K. R.; Chapman, W. G. Fluid Phase Equilib. 2011, No. 1, 15-30.
13. Jain, S.; Dominik, A.; Chapman, W. G. J. Chem. Phys. 2007, 127, 244904.
14. Wertheim, M. J. Stat. Phys. 1984, 35(1), 19-34.
15. Wertheim, M. J. Stat. Phys. 1984, 35(1), 35-47.
16. Wertheim, M. J. Stat. Phys. 1986, 42(3), 459-476.
17. Wertheim, M. J. Stat. Phys. 1986, 42(3), 477-492.
18. Chapman, W.; Gubbins, K.; Jackson, G.; Radosz, M. Fluid Phase Equilib. 1989, 31-38.
19. Chapman, W. G.; Jackson, G.; Gubbins, K. E. Mol. Phys. 1988, 65(5), 1057-1079.
20. Muller, E. A.; Gubbins, K. E. Industrial & engineering chemistry research 2001, 40(10), 2193-2211.
21. Gloor, G. J.; Jackson, G.; Blas, F.; del Río, E. M.; Miguel, E. de J. Phys. Chem. C 2007, 111(43), 15513-15522.
22. Gloor, G. J.; Jackson, G.; Blas, F. J.; Del Río, E. M.; Miguel, E. de J. Chem. Phys. 2004, 121, 12740.
23. Bymaster, A.; Chapman, W. J. Phys. Chem. B 2010, 114(38), 12298-12307.
24. Segura, C. J.; Chapman, W. G.; Shukla, K. P. Mol. Phys. 1997, 90(5), 759-771.
25. Segura, C. J.; Vakarin, E. V.; Chapman, W. G.; Holovko, M. J. Chem. Phys. 1998, 108, 4837.
26. Fu, D.; Wu, J. Industrial & engineering chemistry research 2005, 44(5), 1120-1128.
27. Yu, Y.; Wu, J. J. Chem. Phys. 2002, 117, 2368.
28. Woodward, C. E. J. Chem. Phys. 1991, 94, 3183.
29. Chapman, W. G.;, PhD. Thesis. 1988, Coronell University: Ithaca, NY.
30. Kierlik, E.; Rosinberg, M. J. Chem. Phys. 1992, 97, 9222.
31. Kierlik, E.; Rosinberg, M. J. Chem. Phys. 1993, 99, 3950.
32. Kierlik, E.; Rosinberg, M. J. Chem. Phys. 1994, 100, 1716.
33. Tripathi, S.; Chapman, W. G. J. Chem. Phys. 2005, 122, 094506.
34. Dominik, A.; Tripathi, S.; Chapman, W. G. Industrial & engineering chemistry research 2006, 45(20), 6785-6792.
35. Marshall, B. D.; García-Cuéllar, A. J.; Chapman, W. G. J. Chem. Phys. 2012, 136, 154103.
36. Marshall, B. D.; García-Cuéllar, A. J.; Chapman, W. G. Molecular Physics, (in print/2012, DOI: 10.1080/00268976.00262012.00683889.
37. Marshall, B. D.; Cox, K. R.; Chapman, W. G. Soft Matter 2012, 8, 7415-7425.
38. Emborsky, C. P.; Cox, K. R.; Chapman, W. G. J. Chem. Phys. 2011, 135, 084708.
39. Marshall, B.; Emborsky, C.; Cox, K. R.; chapman, W. G. J. Phys. Chem. B 2012, 116, 2730-2738.
40. Chandler, D.; Weeks, J. D. Physical review letters 1970, 25(3), 149-152.
41. Rosenfeld, Y. Physical review letters 1989, 63(9), 980-983.
42. Rosenfeld, Y. J. Chem. Phys. 1993, 98, 8126.
43. Mansoori, G.; Carnahan, N.; Starling, K.; Leland, T., Jr J. Chem. Phys. 1971, 54, 1523.
44. Hansen, J. P.; McDonald, I. R., Theory of simple liquids. (Academic press, 2006).
45. IUPAC - NIST Solubility Database (2006).
46. Emborsky, C. P.; Cox, K. R.; Chapman, W. G. Industrial & engineering chemistry research 2011.
47. Zeppieri, S.; Rodríguez, J.; de Ramos, A. L. L. Journal of Chemical & Engineering Data 2001, 46(5), 1086-1088.
48. Bryk, P. J. Chem. Phys. 2005, 122, 064902.
49. Poling, B. E.; Prausnitz, J. M.; O. C. John Paul, The properties of gases and liquids. (McGraw-Hill: New York, 2001).