Solvation of sodium octanoate micelles in concentrated urea solution studied by means of molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 115, Issue 49, 2011, Pages 14582-14590

  De Moura, André Farias ^a   Bernardino, Kalil ^a   De Oliveira, Osmair Vital ^b   Freitas, Luiz Carlos Gomide ^a  

^a FEDERAL UNIVERSITY OF SÃO CARLOS   (Brazil)

^b INSTITUTO FEDERAL DO ESPÍRITO SANTO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ANIONIC SURFACTANTS; COMPUTATIONAL CHEMISTRY; DYNAMICS; ENERGY DISSIPATION; FREE ENERGY; HYDROPHOBICITY; MICELLES; MOLECULAR DYNAMICS; MOLECULES; MONOMERS; SODIUM; SOLVATION; SOLVENTS; SURFACE CHEMISTRY; UREA;

CHAIN DYNAMICS; COMPLEX COMPOSITIONS; COMPUTATIONAL MODEL; COMPUTATIONAL MODELING; DYNAMICAL FEATURES; ENTROPY CHANGES; FREE-ENERGY CALCULATIONS; HYDROPHOBIC EFFECT; HYDROPHOBIC TAILS; MICELLAR AGGREGATES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MECHANISM; OCTANOATE; POLAR HEADGROUPS; POLAR SITES; PREFERENTIAL SOLVATION; PURE WATER; REALISTIC MODEL SYSTEM; SELF ORGANIZED SYSTEMS; SELF-ASSEMBLED; SELF-ASSEMBLING; SELF-ASSEMBLING PROPERTIES; SOLVENT STRUCTURES; STRUCTURAL CHANGE; SURFACTANT MOLECULES; SURFACTANT SYSTEM; UREA SOLUTIONS; WATER STRUCTURE;

METABOLISM;

EID: 83455225582     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp206657m     Document Type: Article

References (42)

1. Whitesides, G. M.; Grzybowski, B. Science 2002, 295, 2418-2421
2. Israelachvili, J. N. Intermolecular and surface forces, 2 nd ed.; Academic Press: London, 1995.
3. Robinson, D. R.; Jencks, W. P. J. Am. Chem. Soc. 1965, 87, 2462-2470
4. Frank, H. S.; Franks, F. J. Chem. Phys. 1968, 48, 4746-4757
5. Dias, L. G.; Florenzano, F. H.; Reed, W. F.; Baptista, M. S.; Souza, S. M. B.; Alvarez, E. B.; Chaimovich, H.; Cuccovia, I. M.; Amaral, C. L. C.; Brasil, C. R.; Romsted, L. S.; Politi, M. J. Langmuir 2002, 18, 319-324
6. Frank, H. S. Structural Models; Water: a Comprehensive Treatise, V.1; Franks, F., Ed.; Plenum Press: New York, 1972.
7. Smith, L. J.; Berendsen, H. J. C.; van Gunsteren, W. F. J. Phys. Chem. B 2004, 108, 1065-1071
8. Mountain, R. D.; Thirumalai, D. J. Phys. Chem. B 2004, 108, 6826-6831
9. Caballero-Herrera, A.; Nilsson, L. J. Mol. Struct.: THEOCHEM 2006, 758, 139-148
10. Kokubo, H.; Pettitt, B. M. J. Phys. Chem. B 2007, 111, 5233-5242
11. Stumpe, M. C.; Grubmller, H. J. Phys. Chem. B 2007, 111, 6220-6228
12. Caballero-Herrera, A.; Nordstrand, K.; Berndt, K. D.; Nilsson, L. Biophys. J. 2005, 89, 842-857
13. Stumpe, M. C.; Grubmüller, H. J. Am. Chem. Soc. 2007, 129, 16126-16131
14. Rocco, A. G.; Mollica, L.; Ricchiuto, P.; Baptista, A. M.; Gianazza, E.; Eberin, i, I. Biophys. J. 2008, 94, 2241-2251
15. Camilloni, C.; Rocco, A. G.; Eberini, I.; Gianazza, E.; Broglia, R. A.; Tiana, G. Biophys. J. 2008, 94, 4654-4661
16. Smolin, N.; Winter, R. J. Phys. Chem. B 2008, 112, 997-1006
17. Das, A.; Mukhopadhyay, C. J. Phys. Chem. B 2008, 112, 7903-7908
18. Lee, M.-E.; van der Vegt, N. F. A. J. Am. Chem. Soc. 2006, 128, 4948-4949
19. van der Vegt, N. F. A.; Lee, M.-E.; Trzesniak, D.; van Gunsteren, W. F. J. Phys. Chem. B 2006, 110, 12852-12855
20. Paul, S.; Patey, G. N. J. Phys. Chem. B 2007, 111, 7932-7933
21. Paul, S.; Patey, G. N. J. Phys. Chem. B 2008, 112, 11106-11111
22. de Moura, A. F.; Freitas, L. C. G. Chem. Phys. Lett. 2005, 411, 474-478
23. Jonsson, B.; Edholm, O.; Teleman, O. J. Chem. Phys. 1986, 85, 2259-2271
24. Watanabe, K.; Ferrario, M.; Klein, M. L. J. Phys. Chem. 1988, 92, 819-821
25. Watanabe, K.; Klein, M. L. J. Phys. Chem. 1989, 93, 6897-6901
26. Shelley, J.; Sprik, M.; Klein, M. L. Langmuir 1993, 9, 916-926
27. Laaksonen, L.; Rosenholm, J. B. Chem. Phys. Lett. 1993, 216, 429-434
28. de Moura, A. F.; Freitas, L. C. G. Braz. J. Phys. 2004, 34, 64-72
29. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225-11236
30. Berendsen, H. J. C.; Postma, J. P. M.; van Gusteren, W. F.; Hermans, J. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, 1981; p 331.
31. Åqvist, J. J. Phys. Chem. 1990, 94, 8021-8024
32. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089-10092
33. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577-8592
34. Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R. Comput. Phys. Commun. 1995, 91, 43-56
35. Lindahl, E.; Hess, B.; van der Spoel, D. J. Mol. Mod. 2001, 7, 306-317
36. van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. J. Comput. Chem. 2005, 26, 1701-1719
37. Berendsen, H. J. C.; Postma, J. P. M.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690
38. Laio, A.; Parrinello, M. Proc. Natl. Acad. Sci. USA 2002, 99, 12562-12566
39. Bonomi, M.; Branduardi, D.; Bussi, G.; Camilloni, C.; Provasi, D.; Raiteri, P.; Donadio, D.; Marinelli, F.; Pietrucci, F.; Broglia, R. A. Comput. Phys. Commun. 2009, 180, 1961-1972
40. Laio, A.; Rodriguez-Fortea, A.; Gervasio, F. L.; Ceccarelli, M.; Parrinello, M. J. Phys. Chem. B 2005, 109, 6714-6721
41. Bertran, C. A.; Cirino, J. J. V.; Freitas, L. C. G. J. Braz. Chem. Soc. 2002, 13, 238-244
42. Zangi, R.; Zhou, R.; Berne, B. J. J. Am. Chem. Soc. 2009, 131, 1535-1541