Grand canonical monte carlo simulations of acetonitrile filling of silica pores of varying hydrophilicity/hydrophobicity

Langmuir

Volumn 25, Issue 2, 2009, Pages 1103-1111

  Gulmen, Tolga S ^a   Thompson, Ward H ^a,b  

^a UNIVERSITY OF KANSAS   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE MOLECULES; AMORPHOUS SILICAS; BULK LIQUIDS; EQUILIBRIUM DENSITIES; EXCLUDED VOLUMES; GRAND CANONICAL MONTE CARLO SIMULATIONS; HYDROGEN-BONDING EFFECTS; INTERFACIAL REGIONS; LIQUID DENSITIES; OH GROUPS; PORE SURFACES; SILICA PORES; SURFACE FUNCTIONALITIES;

BIOLOGICAL MATERIALS; HYDROGEN; LIQUIDS; MONTE CARLO METHODS; OPTICAL RESOLVING POWER; SILICA; SURFACE CHEMISTRY;

ACETONITRILE;

ACETONITRILE; ACETONITRILE DERIVATIVE; SILICON DIOXIDE; WATER;

ARTICLE; CHEMISTRY; HYDROPHOBICITY; MONTE CARLO METHOD; SURFACE PROPERTY; WETTABILITY;

ACETONITRILES; HYDROPHOBICITY; MONTE CARLO METHOD; SILICON DIOXIDE; SURFACE PROPERTIES; WATER; WETTABILITY;

EID: 60849098437     PISSN: 07437463     EISSN: None     Source Type: Journal    
DOI: 10.1021/la801896g     Document Type: Article

References (41)

1. Nikiel, L.; Hopkins, B.; Zerda, T. W. J. Phys. Chem. 1990, 94, 7458-7464.
2. Nikiel, L.; Zerda, T. W. J. Phys. Chem. 1991, 95, 4063-4069.
3. Zhang, J.; Jonas, J. J. Phys. Chem. 1993, 97, 8812-8815.
4. Xu, S.; Kim, Y. J.; Jonas, J. Chem. Phys. Lett. 1994, 218, 329-332.
5. Koone, N.; Shao, Y.; Zerda, T. W. J. Phys. Chem. 1995, 99, 16976-16981.
6. Loughnane, B. J.; Farrer, R. A.; Scodinu, A.; Fourkas, J. T. J. Chem. Phys. 1999, 111, 5116-5123.
7. Loughnane, B. J.; Scodinu, A.; Farrer, R. A.; Fourkas, J. T.; Mohanty, U. J. Chem. Phys. 1999, 111, 2686-2694.
8. Loughnane, B. J.; Farrer, R. A.; Fourkas, J. T. J. Phys. Chem. A 1998, 102, 5409-5412.
9. Farrer, R. A.; Fourkas, J. T. Acc. Chem Res. 2003, 36, 605-612.
10. Tanaka, H.; Iiyama, T.; Uekawa, N.; Suzuki, T.; Matsumoto, A.; Grün, M.; Unger, K. K.; Kaneko, K. Chem. Phys. Lett. 1998, 293, 541-546.
11. Kittaka, S.; Iwashita, T.; Serizawa, A.; Kranishi, M.; Takahara, S.; Kuroda, Y.; Mori, T.; Yamaguchi, T. J. Phys. Chem B 2005, 109, 23162-23169.
12. Yamaguchi, T.; Yoshida, K.; Smirnov, P.; Takamuku, T.; Kittaka, S.; Takahara, S.; Kuroda, Y.; Bellissent-Funel, M. C. Euro. Phys. J. Spec. Top. 2007, 141, 19-27.
13. Zhu, X.; Farrer, R. A.; Zhong, Q.; Fourkas, J. T. J. Phys.-Condens. Matter 2005, 17, S4105-S4118.
14. Coasne, B.; Alba-Simionesco, C.; Audonnet, F.; Dosseh, G.; Gubbins. K. E. Adsorption 2007, 13, 485-490.
15. Coasne, B.; Gubbins, K. E.; Pellenq, R. J. M. Part. Part. Syst. Charact. 2004, 21, 149-160.
16. Coasne, B.; Pellenq, R. J. M. J. Chem. Phys. 2004, 121, 3767-3774.
17. Puibasset, J.; Pellenq, R. J. M. J. Chem. Phys. 2005, 122, 094704.
18. Puibasset, J.; Pellenq, R. J. M. Phys. Chem. Chem. Phys. 2004, 6,1933-1937.
19. Puibasset, J.; Pellenq, R. J. M. J. Phys.-Condens. Matter 2004, 16, S5329-S5343.
20. Puibasset, J.; Pellenq, R. J. M. J. Chem. Phys. 2003, 119, 9226-9232.
21. Puibasset, J.; Pellenq, R. J. M. J. Chem. Phys. 2003, 118, 5613-5622.
22. Ghatak, C.; Ayappa, K. G. J. Chem. Phys. 2004, 120, 9703-9714.
23. Luo, J.; Farrell, J. Environ. Sci. Technol. 2003, 37, 1775-1782.
24. Sarkisov, L.; Monson, P. A. Langmuir 2000, 16, 9857-9860.
25. Edwards, D. M. F.; Madden, P. A.; McDonald, I. R. Mol. Phys. 1984, 51, 1141-1161.
26. Jorgensen, W.; Briggs, J. Mol. Phys. 1988, 63, 547-558.
27. Gee, P. J.; Van Gunsteren, W. F. Mol. Phys. 2006, 104, 477-483.
28. Nikiel, L.; Zerda, T. W. J. Chem. Phys. 1990, 93, 8464-8468.
29. Gelb, L. D. Mol. Phys. 2000, 100, 2049-2057.
30. Puibasset, J.; Pellenq, R. J.-M. J. Chem. Phys. 2005, 122, 094704.
31. Hassanali, A. A.; Singer, S. J. J. Phys. Chem. B 2006, 111, 1181-1193.
32. Gulmen, T. S.; Thompson, W. H. In Dynamics in Small and Confining Systems VIII; Fourkas, J. T., Levitz, P., Overney, R., Urbakh, M., Eds.; Materials Research Society Symposium Proceedings Vol. 899E; Materials Reseach Society: Warrendale, PA, 2006; paper no. 0899-N06-05.
33. Gulmen, T. S.; Thompson, W. H. Langmuir 2006, 22, 10919-10923.
34. Morales, C. M.; Thompson, W. H. J. Phys. Chem. A 2008, 112, doi: 10.1021/jp8072969.
35. Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 106, 6638-6646.
36. Martin, M. G.; Chen, B.; Wick, C. D.; Potoff, J. J.; Stubbs, J. M.; Siepmann, J. I. MCCCS Towhee, http://towhee.sourceforge.net.
37. Allen, M. P.; Tildesley, D.J. Computer Simulation of Liquids; Oxford University Press, Inc.: New York, 1987.
38. Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1999, 103, 4508-4517.
39. 41
40. Thompson, W. H. J. Chem. Phys. 2000, 117, 6618-6628.
41. Mitchell-Koch, K. R.; Thompson, W. H. J. Phys. Chem. C 2007, 111, 11991-12001.