Polyelectrolyte adsorption on a charged surface. Free energy calculation from monte carlo simulations using jarzynski equality

Macromolecules

Volumn 41, Issue 21, 2008, Pages 8267-8274

  Narambuena, Claudio F ^a   Beltramo, Dante M ^b   Leiva, Ezequiel P M ^a  

^a DEPARTAMENTO DE FISICOQUÍMICA   (Argentina)

^b Pabellón CEPROCOR ^*  (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGED PARTICLES; ELECTROLYSIS; FREE ENERGY; IONS; MONTE CARLO METHODS; POLYELECTROLYTES; POLYMERS;

ADSORPTION PROCESSES; CHARGED SURFACES; CONFIGURATIONAL ENTROPIES; DENSITY PROFILES; ENERGY CALCULATIONS; ENERGY PROFILES; FREE ENERGY OF ADSORPTIONS; GRAND CANONICAL ENSEMBLES; JARZYNSKI EQUALITIES; MEAN FIELDS; MONTE CARLO SIMULATIONS; MONTE CARLO STUDIES; POLYELECTROLYTE ADSORPTIONS; PRIMITIVE MODELS; SMALL IONS;

ADSORPTION;

EID: 56549110295     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma800325e     Document Type: Article

References (46)

1. Physical Chemistry of Polyelectrolytes; Radeva, T., Ed.; Marcel Dekker: New York, 2001.
2. Multilayer Thin Films: Sequential Assembly of Nanocomposite Materials; Decher, G., Schlenoff, J. B., Eds.; Wiley-VCH: Weinheim, Germany, 2003.
3. Menchaca, J. L.; Flores, H.; Cuisinier, F.; Pérez, E. J. Phys.: Condens. Matter 2004, 16, S2109-S2117.
4. Flores, H.; Menchaca, J. L.; Tristan, F.; Gergely, C.; Perez, E.; Cuisinier, F. J. G. Macromolecules 2005, 38, 521-526.
5. Borukhov, I.; Andelman, D.; Orland, H. Macromolecules 1998, 31, 1665-1671.
6. Varoqui. J. Phys. II Fr. 1993, 3, 1097-1108.
7. Borisov, O. V.; Zhulina, E. B.; Birshtein, T. M. J. Phys. II (Fr.) 1994, 4, 913-929.
8. Joanny, J. F. Eur. Phys. J. B 1999, 9, 117-122.
9. Andelman, D.; Joanny, J. F. C. R. Acad. Sci. (Paris) 2000, 1, 11531162.
10. Shafir, A.; Andelman, D.; Netz, R. R. J. Chem. Phys. 2003, 119, 2355-2362.
11. Muthukumar, M. J. Chem. Phys. 1987, 86, 7230-7235.
12. Messina, R. Macromolecules 2004, 37, 621-629.
13. Messina, R.; Holm, C.; Kremer, K. J. Polym. Sci., Part B: Polym. Phys. 2004, 42, 3557-3570.
14. Messina, R. Phys. Rev. E 2004, 70-1-9.
15. Kong, C. Y.; Muthukumar, M. J. Chem. Phys. 1998, 109, 1522-1527.
16. Abu-Sharkh, B. Langmuir 2006, 22, 3028-3034.
17. Reddy, G.; Chang, R.; Yethiraj, A. J. Chem. Theory Comput. 2006, 2, 630-636.
18. Carrillo, J. Y.; Dobrynin, A. V. Langmuir 2007, 23, 2472-2482.
19. Panwar, A. S.; Kumar, S. J. Chem. Phys. 2005, 122, -1-12.
20. Raposo, M.; Mattoso, L. H. C.; Oliveira, O. N., Jr. Thin Solid Films 1998, 327, 739-742.
21. Tekin, N.; Demirbas, Ö.; Alkan, M. Microporous Mesoporous Mater. 2005, 85, 340-350.
22. Tekin, N.; Kadýncý, E.; Demirbaş, Ö.; Alkan, M.; Kara, A. J. Colloid Interface Sci. 2006, 296, 472-479.
23. Tekin, N.; Dinçer, A.; Demirbaş, Ö.; Alkan, M. J. Hazardous Mater. 2006, 134, 211-219.
24. Wallin, T.; Linse, P. Langmuir 1996, 12, 305-314.
25. Wallin, T.; Linse, P. J. Phys. Chem. 1996, 100, 17873-17880.
26. Wallin, T.; Linse, P. J. Phys. Chem. B 1997, 101, 5506-5513.
27. Narambuena, C. F.; Beltramo, D. M.; Leiva, E. P. M. Macromolecules 2007, 40, 7336-7342.
28. Naves, A. F.; Petri, D. F. S. Colloids Surf. A 2005, 254, 207-214.
29. Reis, E. A. O.; Caraschi, J. C.; Carmona-Ribeiro, A. M.; Petri, D. F. S. J. Phys. Chem. B 2003, 107, 7993-7997.
30. Narambuena, C. F.; Ausar, F. S.; Bianco, I. D.; Beltramo, D. M.; Leiva, E. P. M. J. Agric. Food Chem. 2005, 53, 459-463.
31. Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed.; Frenkel, D., Smit, B. Academic Press: San Diego, CA, 2001.
32. Jarzynski, C. Phys. Rev. Lett. 1997, 78, 2690-2693.
33. Jarzynski, C. Phys. Rev. E 1997, 56, 5018-5035.
34. Liphardt, J.; Dumont, S.; Smith, S. B.; Tinoco, I., Jr.; Bustamante, C. Science 2002, 296, 1832-1835.
35. Park, S.; Khalili-Araghi, F.; Tajkhorshid, E.; Schulten, K. J. Chem. Phys. 2003, 119, 3559-3566.
36. Park, S.; Schulten, K. J. Chem. Phys. 2004, 120, 5946-5961.
37. Gonzalez-Lebrero, M. C.; Estrin, D. A. J. Chem. Theor. Comput. 2007, 3, 1405-1411.
38. Torrie, G. M.; Valleau, J. P. J. Chem. Phys. 1980, 73, 5807-5816.
39. Boda, D.; Chan, K.; Henderson, D. J. Chem. Phys. 1998, 109, 7362-7371.
40. Monte Carlo and Molecular Dynamics Simulations in Polymer Science. Kurt Binder; Oxford University Press: New York, 1995.
41. Intermolecular and Surface Forces. Israelchvilli; J. N. Cornell University Press: Ithaca, NY, 1985.
42. Lechner, W.; Dellago, C. J. Stat. Mech. 2007, P04001.
43. Kirkwood, J. G. J. Chem. Phys. 1935, 3, 300-313.
44. Schmiedl, T.; Seifert, U. J. Chem. Phys. 2007, 126-1-12.
45. Manning, G. S. J. Chem. Phys. 1969, 51, 924-933.
46. Muthukumar, M. J. Chem. Phys. 2004, 120, 9343-9350.