Exploratory study of dielectric properties of insoluble monolayers: Molecular models

International Journal of Quantum Chemistry

Volumn 107, Issue 8, 2007, Pages 1719-1735

  Tadjer, A ^a   Ivanova, A ^a   Velkov, Y ^a   Tzvetanov, S ^a   Gotsev, M ^a   Radoev, B ^a  

^a UNIVERSITY OF SOFIA   (Bulgaria)

Author keywords

Dicaprin; Dielectric permittivity; Dipole moment; DPPC; Insoluble monolayers; Monte Carlo AMBER96 simulation; Tilt angle

Indexed keywords

COMPUTER SIMULATION; DIPOLE MOMENT; FATTY ACIDS; MONTE CARLO METHODS; PERMITTIVITY; PHOSPHOLIPIDS;

DICAPRIN; INSOLUBLE MONOLAYERS; TILT ANGLE;

MONOLAYERS;

EID: 34248215237     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21239     Document Type: Conference Paper

References (64)

1. Ashwell, G. J.; Urasinska, B.; Tyrrell, W. D. Phys Chem Chem Phys 2006, 8, 3314.
2. Onah, E. J Polym Nanofibers ACS Symp Ser 2006, 918, 384.
3. (a) Xu, J. M.; Ji, X. J.; Gattas-Asfura, K. M.; Wang, C. S.; Leblanc, R. M. Colloids Surf A Phys Chem Eng Aspects 2006, 284, 35;
4. (b) Yin, P.; Kafi, A. K. M.; Shin, H. K.; Kwon, Y. S. Colloids Surf A Phys Chem Eng Aspects 2006, 284, 125.
5. Wang, T. X.; Wei, H. X.; Zeng, Z. M.; Han, X. F.; Hong, Z. M.; Shi, G. Q. Appl Phys Lett 2006, 88, 242505.
6. Sakakibara, K.; Ifuku, S.; Tsujii, Y.; Kamitakahara, H.; Takano, T.; Nakatsubo, F. Biomolecules 2006, 7, 1960.
7. Pich, A.; Bhattacharya, S.; Adler, H. J. P.; Wage, T.; Taubenberger, A.; Li, Z.; van Pee, K. H.; Bohmer, U.; Bley, T. Macromol Biosci 2006, 6, 301.
8. Kushida, M.; Imaizumi, Y.; Harada, K.; Sugita, K. Thin Solid Films 2006, 509, 149.
9. Adamson, W. Physical Chemistry of Surfaces; 5th ed.; Wiley-Interscience: New York, 1990; p 113.
10. Moehwald, H. Annu Rev Phys Chem 1990, 41, 441.
11. Hoenig, D.; Moebius, D. J Phys Chem 1991, 95, 4590.
12. Lee, L.; Mann, E.; Langevin, D.; Farnoux, B. Langmuir 1991, 7, 3076.
13. (a) Davies, J.; Rideal, E. Interracial Phenomena; Academic Press: New York, 1961;
14. (b) Gaines, G. Insoluble Monolayers at Liquid-Gas Interfaces; Wiley Intersdence: New York, 1966.
15. Demchak, R.; Fort, T. J Colloid Int Sci 1974, 46, 191.
16. Vogel, V.; Moebius, D. Thin Solid Films 1988, 159, 73.
17. Taylor, D.; Bayes, G. Phys Rev E 1994, 49, 1439.
18. (a) Ivanova, Tz.; Grozev, N.; Panaiotov, I.; Proust, J. Colloid Polym Sci 1999, 277, 709;
19. (b) Brasseur, R. Molecular Description of Biological Membrane Components by Computer-Aided Conformational Analysis: Brasseur, R., Ed.; CRC Press: Boca Raton, FL, 1990; vol 1, p 203.
20. (a) Petrov, J.; Polymeropoulos, E.; Moehwald, H. J Phys Chem 1996, 100, 9860;
21. (b) Dynarowicz-Latka, F.; Cavalli, A.; Silva Filho, D. A.; dos Santos, M. C.; Oliveira, O. N. Chem Phys Lett 2000, 326, 39;
22. (c) Dynarowicz-Latka, P.; Cavalli, A.; Silva, D. A.; Milart, P.; dos Santos, M. C.; Oliveira, O. N. Chem Phys Lett 2001, 337, 11.
23. (a) Wilson, M.; Pohorille, A. J Am Chem Soc 1994, 116, 1490;
24. (b) Hoshi, H.; Sakurai, M.; Inoue, Y.; Chujo, R. J Mol Struct (Theochem) 1988, 180, 267.
25. (a) de Vries, A. H.; Mark, A. E.; Marrink, S. J. J Am Chem Soc 2004, 126, 4488;
26. (b) Feller, S. E.; Venable, R. M.; Pastor, R. W. Langmuir 1997, 13, 6555;
27. (c) Mauk, A. W.; Chaikof, E. L.; Ludovice, P. J. Langmuir 1998, 14, 5255;
28. (d) Perera, L.; Essmann, U.; Berkowitz, M. L. Langmuir 1996, 12, 2625;
29. (e) Snyder, R. G.; Tu, K.; Klein, M. L.; Mendelssohn, R.; Strauss, H. L.; Sun, W. J Phys Chem B 2002, 106, 6273.
30. (a) Shinoda, W.; Fukada, T.; Okazaki, S.; Okada, I. Chem Phys Lett 1995, 232, 308;
31. (b) Stern, H. A.; Feller, S. E. J Chem Phys 2003, 118, 3401;
32. (c) Tieleman, D. F.; Berendsen, H. J. C. J Chem Phys 1996, 105, 4871;
33. (d) Nandi, N.; Vollhardt, D. J Phys Chem B 2002, 106, 10144.
34. Gillies, G.; Büscher, K.; Preuss, M.; Kappl, M.; Butt, H.-J.; Graf, K. J Phys Condens Matter 2005, 17, S445 (http://www.mpip-mainz.mpg.de/~grafk/ MPIA.html).
35. Panayotov, I. Introduction to Biophysical Chemistry; Nauka I izkustvo: Sofia, 1982 [in Bulgarian].
36. (a) Baszkin, A.; Norde, W., Eds. Physical Chemistry of Biological Interfaces; Marcel Dekker: New York, 2000;
37. (b) Chen, P.-J.; Liu, Y.; Weiss, T. M.; Huang, H. W.; Sinn, H.; Alp, E. E.; Alatas, A.; Said, A.; Chen, S.-H. Biophys Chem 2003, 105, 721;
38. (c) Sachs, J. N.; Petrache, H. I.; Woolf, T. B. Chem Phys Lipids 2003, 126, 211;
39. (d) Hasegawa, T.; Ushiroda, Y.; Kawaguehi, M.; Kitazawa, Y.; Nishiyama, M.; Hiraoka, A.; Nishijo, J. Langmuir 1996, 12, 1566.
40. (a) Ivanova, M.; Svendsen, A.; Verger, R.; Panaiotov, I. Colloids Surf. B: Biointerfaces 2000, 19, 137;
41. (b) Namelli, F.; Puggelli, M.; Gabrielli, G. Colloids Surf B: Biointerfaces 2002, 24, 1;
42. (c) Gargouri, Y.; Pitroni, G.; Riviere, C.; Sarda, L.; Verger, R. Biochemistry 1986, 25, 1733.
43. (a) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys Rev Lett 1996, 77, 3865;
44. (b) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys Rev Lett 1997, 78, 1396.
45. Becke, A. D. J Chem Phys 1993, 98, 5648.
46. Frisch; M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03; Revision B.04; Gaussian: Pittsburgh, PA, 2003.
47. Dewar, M.; Zoebisch, E.; Healy, E.; Stewart, J. J Am Chem Soc 1985, 107, 3902.
48. Stewart, J. J. P. J Comput Chem 1989, 10, 209.
49. (a) Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ghio, C.; Alagona, G.; Profeta Jr., S.; Weiner, P. J Am Chem Soc 1984, 106, 765;
50. (b) Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. J Comput Chem 1986, 7, 230;
51. (c) Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J Am Chem Soc 1995, 117, 5179.
52. (a) Allinger, N. J Am Chem Soc 1977, 99, 8127;
53. (b) Allinger, N.; Yuh, Y. Quantum Chemistry Program Exchange, Bloomington, IN, Program No. 395;
54. (c) Burkert, U.; Allinger, N. Molecular Mechanics; ACS Monograph No. 177; American Chemical Society: Washington, DC, 1982.
55. HyperChem 7.0; Hypercube: Gainesville, FL, 2002.
56. Weast, R. C., Ed. Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 1988.
57. St.-Amant A., Cornell, W. D.; Kollman, P. A.; Halgren, T. A. J Comput Chem 1995, 16, 1483.
58. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J Chem Phys 1983, 79, 926.
59. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J Chem Phys 1953, 21, 1087.
60. HyperChem 7.0 Reference Manual; Hypercube: Gainesville, FL, 2002.
61. http://www.physics.emory.edu/~weeks/software/autocor.html.
62. Ivanova, A.; Tadjer, A.; Tyutyulkov, N.; Radoev, B. J Phys Chem A 2005, 109, 1692.
63. Ivanova, A.; Tadjer, A.; Radoev, B.; Panayotov, I. SAR QSAR Environ Res 2002, 13, 237.
64. Balashev, K.; Panchev, N.; Petkov, I.; Panaiotov, I. Colloid Polym Sci 2000, 278, 301.