Molecular simulations of self-assembly processes of amphiphiles in dilute solutions: The challenge for quantitative modelling

Molecular Physics

Volumn 111, Issue 21, 2013, Pages 3182-3192

  Jusufi, Arben ^a  

^a CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

Complex fluid; Molecular simulations; Self assembly; Soft matter; Surfactants

Indexed keywords

COMPLEX FLUIDS; CRITICAL MICELLE CONCENTRATION (CMC); EXPLICIT SOLVENT MOLECULAR DYNAMICS; GRAPHICS PROCESSING UNIT; MOLECULAR SIMULATIONS; SMALL ANGLE X-RAY SCATTERING; SOFT MATTER; SURFACTANT CONCENTRATIONS;

ASSEMBLY; COMPUTER GRAPHICS; CRITICAL MICELLE CONCENTRATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PROGRAM PROCESSORS; SOLVENTS; SURFACE ACTIVE AGENTS;

SELF ASSEMBLY;

EID: 84887820345     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.826394     Document Type: Review

References (101)

1. R.J. Hunter, Foundations of Colloid Science (Clarendon Press, Oxford, 1987), Vol. 1
2. M. Rosen, Surfactants and Interfacial Phenomena, 2nd ed. (Wiley, New York, 1989
3. C. Tanford, The Hydrophobic Effect: Formation ofMicelles and Biological Membranes, 2nd ed. (Krieger Publishing Co., Malabar, FL, 1991
4. J.N. Israelachvili, Intermolecular and Surface Forces (Harcourt Brace, London, 1992
5. D. Myers, Surfactant Science and Technology (Wiley, Hoboken, NJ, 2006
6. F. Ahmad and D.E. Discher, J. Control. Release 96, 37 (2004
7. O. Onaca, M. Nallani, S. Ihle, A. Schenk, and U. Schwaneberg, Biotech. J. 1, 795 (2006
8. D.A. Christian, A. Tian, W.G. Ellenbroek, I. Levental, K. Rajagopal, P.A. Janmey, A.J. Liu, T. Baumgart, and D.E. Discher, Nature Mat. 8, 843 (2009
9. S.M. Loverde, K.R.D. Ortiz, V.M.L. Klein, and D.E. Discher, Adv. Mater. 24, 3823 (2012
10. S.M. Loverde, M.L. Klein, and D.E. Discher, Adv. Mater. 24, 3823 (2012
11. R. Zana, Dynamics of Surfactant Self-Assemblies: Micelles, Microemulsions, Vesicles, and Lyotropic Phases; Surfactant Science Series (CRC Press, Boca Raton, FL, 2005), Vol. 125
12. F. Nettesheim and N.J.Wagner, Langmuir 23, 5267 (2007
13. M.W. Liberatore, F. Nettesheim, P.A.Vasquez, M.E. Helgeson, N.J.Wagner, E.W. Kaler, L.P. Cook, L. Porcar, andY.T. Hu, J. Rheol. 53, 441 (2009
14. R.G. Laughlin, The Aqueous Phase Behavior of Surfactants (Academic Press, San Diego, CA, 1994
15. G. Gunnarsson, B. Jönsson, and H. Wennerström, J. Phys. Chem. 84, 3114 (1980
16. S. Puvvada and D. Blankschtein, J. Chem. Phys. 92 (6), 3710 (1990
17. R. Nagarajan and E. Ruckenstein, Langmuir 7 (12), 2934 (1991
18. L. Maibaum, A.R. Dinner, and D. Chandler, J. Phys. Chem. B 108 (21), 6778 (2004
19. B.C. Stephenson, A. Goldsipe, K.J. Beers, and D. Blankschtein, J. Phys. Chem. B 111, 1025 (2007
20. B.C. Stephenson, A. Goldsipe, and D. Blankschtein, J. Phys. Chem. B 112, 2357 (2008
21. A. Jusufi, D.N. LeBard, B.G. Levine, and M.L. Klein, J. Phys. Chem. B 116, 987 (2012
22. G.A. Voth, editor, Coarse-Graining of Condensed Phase and Biomolecular Systems (CRC/Taylor & Francis, Boca Raton, FL, 2008
23. W. Shinoda and M.L. Klein, Science 321, 798 (2008
24. W. Shinoda,R. DeVane, andM.L.Klein,Curr. Opin. Struct. Biol. 22, 175 (2012
25. S. Plimpton, J. Comput. Phys. 117, 1 (1995
26. LAMMPS-MD (2013). .
27. J.A. Anderson, C.D. Lorenz, and A. Travesset, J. Comput. Phys. 227 (10), 5342 (2008
28. HOOMD-Blue Download (2011). .
29. P. Alexandridis, J.F. Holzwarth, and T.A. Hatton, Langmuir 9, 2045 (1993
30. W.M. Gelbart andA.Ben-Shaul, J. Phys. Chem. 100, 13169 (1996
31. A. Jusufi, A.P. Hynninen, and A.Z. Panagiotopoulos, J. Phys. Chem. B 112, 1783 (2008
32. A. Jusufi, A.P. Hynninen, M. Haataja, and A.Z. Panagiotopoulos, J. Phys. Chem. B 113, 6314 (2009
33. A. Jusufi, S. Sanders, M.L. Klein, and A.Z. Panagiotopoulos, J. Phys. Chem. B 115, 990 (2011
34. A. Jusufi, A. Kohlmeyer, M. Sztucki, T. Narayanan, and M. Ballauff, Langmuir 28, 17632 (2012
35. D. Chandler, Introduction toModern Statistical Mechanics (Oxford University Press, New York, 1987
36. D. Blankschtein, A. Shiloach, and N. Zoeller, Curr. Opin. Colloid Interface Sci. 2 (6), 294 (1997
37. R. Nagarajan and C.C. Wang, Langmuir 16 (12), 5242 (2000
38. V. Srinivasan and D. Blankschtein, Langmuir 19 (23), 9932 (2003
39. M. Bergström and J.S. Pedersen, Phys. Chem. Chem. Phys. 1, 4437 (1999
40. S. Vass, J.S. Pedersen, J. Plstil, P. Laggner, E. Rétfalvi, I. Varga, and T. Gilányi, Langmuir 24, 408 (2008
41. Y. Levin, Rep. Prog. Phys. 65, 1577 (2002
42. A. Goldsipe and D. Blankschtein, Langmuir 22, 3547 (2006
43. M.J. Suárez, J.L. López-Fontán, F. Sarmiento, and V. Mosquera, Langmuir 15, 5265 (1999
44. R. Ranganathan, L. Tran, and B.L. Bales, J. Phys. Chem. B 104 (10), 2260 (2000
45. N. Nishikido, J. Colloid Interface Sci. 92, 588 (1983
46. K. Ogino, T. Kakihara, and M. Abe, Colloid Polym. Sci. 265, 604 (1987
47. B.L. Bales and R. Zana, J. Phys. Chem. B 106, 1926 (2002
48. S.A. Sanders,M. Sammalkorpi, and A.Z. Panagiotopoulos, J. Phys. Chem. B 116 (8), 2430 (2012
49. D.N. LeBard, B.G. Levine, P. Mertmann, S. Barr, A. Jusufi, S. Sanders, M.L. Klein, and A.Z. Panagiotopoulos, Soft Matter 8, 2385 (2012
50. B.L. Bales, J. Phys. Chem. B 105 (29), 6798 (2001
51. F.H. Quina, P.M. Nassar, J.B.S. Bonilhaf, and B.L. Bales, J. Phys. Chem. 99 (46), 17028 (1995
52. V. Soldi, J. Keiper, L.S. Romsted, I.M. Cuccovia, and H. Chaimovich, Langmuir 16 (1), 59 (2000
53. K. Watanabe, M. Ferrario, and M.L. Klein, J. Phys. Chem. 92, 819 (1988
54. A.D. MacKerell, Jr., J. Phys. Chem. 99, 1846 (1995
55. K.J. Schweighofer, U. Essmann, andM. Berkowitz, J. Phys. Chem. B 101, 3793 (1997
56. J.B. Maillet, V. Lachet, and P.V. Coveney, Phys. Chem. Chem. Phys. 1, 5277 (1999
57. D.P. Tieleman, D. van der Spoel, and H.J.C. Berendsen, J. Phys. Chem. B 104, 6380 (2000
58. E.S. Boek,A. Jusufi,H. Löwen, and G.C. Maitland, J. Phys. Condens. Mat. 14, 9413 (2002
59. C.D. Bruce, M.L. Berkowitz, L. Perera, and M.D.E. Forbes, J. Phys. Chem. B 106, 3788 (2002
60. C.D. Bruce, S. Senapati, M.L. Berkowitz, L. Perera, and M.D.E. Forbes, J. Phys. Chem. B 106, 10902 (2002
61. G.R. Rakitin and A.R. Pack, J. Phys. Chem. B 108, 2712 (2004
62. N.Yoshii and S.Okazaki, Chem. Phys. Lett. 426, 66 (2006
63. M. Sammalkorpi, M. Karttunen, and M. Haataja, J. Phys. Chem. B 111, 11722 (2007
64. S. Fujiwara, T. Itoh, M. Hashimoto, and R. Horiuchi, J. Chem. Phys. 130, 144901 (2009
65. J.E. Rassing, P.J. Sams, and E. Wyn-Jones, J. Chem. Soc., Faraday Trans. 2 70, 1247 (1974
66. M. Sammalkorpi, S. Sanders, A.Z. Panagiotopoulos, M. Karttunen, and M. Haataja, J. Phys. Chem. B 115, 1403 (2011
67. M. Sammalkorpi, M. Karttunen, and M. Haataja, J. Phys. Chem. B 113 (17), 5863 (2009
68. M. Sammalkorpi, M. Karttunen, and M. Haataja, J. Am. Chem. Soc. 130 (52), 17977 (2008
69. W. Shinoda, R.H. DeVane, and M.L. Klein, Soft Matter 7, 6178 (2011
70. S.J. Marrink, A. De Vries, and A. Mark, J. Phys. Chem. B 108, 750 (2004
71. S.J. Marrink, H.J. Risselada, S. Yefimov, D. Tieleman, and A. De Vries, J. Phys. Chem. B 111, 7812 (2007
72. J. Shelley, M. Shelley, R. Reeder, S. Bandyopadhyay, P.B. Moore, andM.L.Klein, J. Phys. Chem. B 105, 9785 (2001
73. W. Shinoda, R.H. DeVane, and M.L. Klein, Mol. Simulat. 33, 27 (2007
74. S. Izvekov and G.A. Voth, J. Chem. Phys. 109, 2469 (2005
75. W.G. Noid, J.W. Chu, G.S. Ayton, V. Krishna, S. Izvekov, G.A. Voth, A. Das, and H.C. Andersen, J. Chem. Phys. 128, 244114 (2008
76. W.G. Noid, P. Liu, Y. Wang, J.W. Chu, G.S. Ayton, S. Izvekov, H.C. Andersen, and G.A. Voth, J. Chem. Phys. 128, 244115 (2008
77. W. Shinoda, R.H. DeVane, and M.L. Klein, Soft Matter 4, 2454 (2008
78. M. Venturoli, M.M. Sperotto,M. Kranenburg, and B. Smit, Phys. Rep. 437, 1 (2006
79. S.J. Marrink, A.H. De Vries, and D.P. Tielemann, BBABiomembranes 1788, 149 (2009
80. S.C.L. Kamerlin, S. Vicatos, A. Dryga, and A. Warshel, Annu. Rev. Phys. Chem. 62, 41 (2011
81. S.O. Nielsen, C. Lopez, G. Srinivas, and M. Klein, J. Phys. Condens. Mat. 16, R481 (2011
82. J.M. Drouffe, A.C. Maggs, and S. Leibler, Science 254, 1353 (1991
83. H. Shinto, S. Morisada, M. Miyahara, and K. Higashitani, Langmuir 20, 2017 (2004
84. S. Morisada, H. Shinto, and K. Higashitani, J. Phys. Chem. B 109, 11762 (2005
85. T. Lazaridis, B.Mallik, and Y. Chen, J. Phys. Chem. B 109, 15098 (2005
86. I.R. Cooke, K. Kremer, and M. Deserno, Phys. Rev. E 72, 011506 (2005
87. G. Brannigan, P.F. Philips, and F.L.H. Brown, Phys. Rev. E 72, 011915 (2005
88. D.W. Cheong and A.Z. Panagiotopoulos, Langmuir 22, 4076 (2006
89. S. Morisada, H. Shinto, and K. Higashitani, J. Chem. Theory Comput. 3, 1163 (2007
90. E.C. Allen and G.C. Rutledge, J. Chem. Phys. 128, 154115 (2008
91. S. Izvekov and G.A. Voth, J. Phys. Chem. B 113, 4443 (2009
92. S. Morisada and H. Shinto, J. Phys. Chem. B 114, 6337 (2010
93. D. Chandrasekhar, D. Spellmeyer, and W.L. Jorgensen, J. Am. Chem. Soc. 106, 903 (1984
94. S.A. Sanders and A.Z. Panagiotopoulos, J. Chem. Phys. 132, 114902 (2010
95. P.J. Lenart, A. Jusufi, and A.Z. Panagiotopoulos, J. Chem. Phys. 126, 044509 (2007
96. A.M. Ferrenberg and R.H. Swendsen, Phys. Rev. Lett. 61, 2635 (1988
97. M.A. Floriano, E. Caponetti, and A.Z. Panagiotopoulos, Langmuir 15, 3143 (1999
98. A.Z. Panagiotopoulos, J. Phys. Condens. Mat. 12, R25 (2000
99. S.P. Moulik,M.E. Haque, P.K. Jana, and A.R. Das, J. Phys. Chem. 100, 701 (1996
100. M. Sztucki, E. Di Cola, and T. Narayanan, J. Appl. Cryst. 43, 1479 (2010
101. M. Sztucki, E. Di Cola, and T. Narayanan, Eur. Phys. J-Spec. Top. 208, 319 (2012