Simulations of infrared spectra of nanoconfined liquids: Acetonitrile confined in nanoscale, hydrophilic silica pores

Journal of Physical Chemistry A

Volumn 113, Issue 10, 2009, Pages 1922-1933

  Morales, Christine M ^a,b   Thompson, Ward H ^a  

^a UNIVERSITY OF KANSAS   (United States)

^b IONA COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; DIMERS; ELECTRONIC STRUCTURE; HYDROGEN; HYDROGEN BONDS; HYDROPHILICITY; LIQUIDS; MOLECULAR DYNAMICS; SILICA; SPECTROSCOPY;

CONFINED LIQUIDS; ELECTRONIC STRUCTURE CALCULATIONS; HYDROGEN BONDING INTERACTIONS; HYDROPHILIC SILICA; INFRARED SPECTRUM; SIMULATED SPECTRA; SPECTRAL FEATURE; STRUCTURE AND DYNAMICS;

ACETONITRILE;

EID: 63849198122     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8072969     Document Type: Article

References (72)

1. De Vos, D. E.; Dams, M.; Sels, B. F.; Jacobs, P. A. Chem. Rev. 2002, 102, 3615-3640.
2. Fierro-Gonzalez, J. C; Kuba, S.; Hao, Y.; Gates, B. C. J. Phys. Chem. B 2006, 110, 13326-13351.
3. Czeslik, C; Kim, Y. J.; Jonas, J. J. Phys. IV 2000, 10Pr7, 103-106.
4. Lee, Y. T.; Wallen, S. L.; Jonas, J. J. Phys. Chem. 1992, 96, 7161-7164.
5. Tominaga, K.; Okuno, H.; Maekawa, H.; Tomonaga, T.; Loughnane, B. J.; Scodinu, A.; Fourkas, J. T. In Liquid Dynamics: Experiment, Simulation, And Theory; ACS Symposium Series 820; American Chemical Society: Washington, DC, 2002; pp 160-168.
6. Tan, H.-S.; Piletic, I. R.; Riter, R. E.; Levinger, N. E.; Fayer, M. D. Phys. Rev. Lett. 2005, 94, 057405.
7. Piletic, I. R.; Moilanen, D. E.; Spry, D. B.; Levinger, N. E.; Fayer, M. D. J. Phys. Chem. A 2006, 110, 4985-4999.
8. Moilanen, D. E.; Levinger, N. E.; Spry, D. B.; Fayer, M. D. J. Am. Chem. Soc. 2007, 129, 14311-14318.
9. Zhong, Q.; Steinhurst, D. A.; Carpenter, E. E.; Owrutsky, J. C. Langmuir 2002, 18, 7401-7408.
10. Zhong, Q.; Baronavski, A. P.; Owrutsky, J. C. J. Chem. Phys. 2003, 118, 7074-7080.
11. Sando, G. M.; Dahl, K.; Zhong, Q.; Owrutsky, J. C. J. Phys. Chem. A 2005, 109, 5788-5792.
12. Venables, D. S.; Huang, K.; Schmuttenmaer, C. A. J. Phys. Chem. B 2001, 105, 9132-9138.
13. Nikiel, L.; Hopkins, B.; Zerda, T. W. J. Phys. Chem. 1990, 94, 7458-7464.
14. Crupi, V.; Majolino, D.; Migliardo, P.; Venuti, V. J. Phys. Chem. A 2000, 104, 11000-11012.
15. Hoang, G. C. J. Korean Phys. Soc. 2002, 40, 224-231.
16. Kalampounias, A. G.; Kirillov, S. A.; Steffen, W.; Yannopoulos, S. N. J. Mol. Struct. 2003, 651-653, 475-483.
17. Kalampounias, A. G.; Yannopoulos, S. N.; Steffen, W.; Kirillova, L. I.; Kirillov, S. A. J. Chem. Phys. 2003, 118, 8340-8349.
18. Onori, G.; Santucci, A. J. Phys. Chem. 1993, 97, 5430-5434.
19. Rosenfeld, D. E.; Schmuttenmaer, C. A. J. Phys. Chem. B 2006, 110, 14304-14312.
20. Thompson, W. H. J. Chem. Phys. 2002, 117, 6618-6628.
21. Gomez, J. A.; Thompson, W. H. J. Phys. Chem. B 2004, 108, 20144-20154.
22. Mitchell-Koch, K. R.; Thompson, W. H. J. Phys. Chem. B 2008, 112, 7448-7459.
23. Gulmen, T. S.; Thompson, W. H. In Dynamics in Small Confining Systems VIII (Mater. Res. Soc. Symp. Proc); Fourkas, J. T., Levitz, P., Overney, R., Urbakh, M., Eds.; Materials Research Society: Warrendale, PA, 2006; Vol. 899E, p 0899-N06-05.1-10.
24. Gulmen, T. S.; Thompson, W. H. Langmuir 2006,22, 10919-10923.
25. Gulmen, T. S.; Thompson, W. H. Langmuir 2008., submitted.
26. Hench, L. L.; Vasconcelos, W. Annu. Rev. Mater. Sci. 1990, 20, 269-298.
27. Luo, R.-S.; Jonas, J. J. Raman Spectrosc. 2001, 32, 975-978.
28. Duncan, J. L.; McKean, D. C.; Tullini, F.; Nivellini, G. D.; Perez Peña, J. J. Mol. Spectrosc. 1978, 69, 123-140.
29. Loewenschuss, A.; Yellen, N. Spectrochim. Acta 1975, 31A, 207-212.
30. Reimers, J. R.; Hall, L. E. J. Am. Chem. Soc. 1999, 121, 3730-3744.
31. Fawcett, W. R.; Liu, G.; Kessler, T. E. J. Phys. Chem. 1993, 97, 9293-9298.
32. Ben-Amotz, D.; Lee, M.-R.; Cho, S. Y.; List, D. J. J. Chem. Phys. 1992, 96, 8781-8792.
33. Nyquist, R. A. Appl. Spectrosc. 1990, 44, 1405-1407.
34. Kittaka, S.; Iwashita, T.; Serizawa, A.; Kranishi, M.; Takahara, S.; Kuroda, Y.; Mori, T.; Yamaguchi, T. J. Phys. Chem. B 2005, 109, 23162-23169.
35. Loughnane, B. J.; Farrer, R. A.; Fourkas, J. T. J. Phys. Chem. B 1998, 102, 5409-5412.
36. Loughnane, B. J.; Farrer, R. A.; Scodinu, A.; Fourkas, J. T. J. Chem. Phys. 1999, 111, 5116-5123.
37. Farrer, R. A.; Fourkas, J. T. Acc. Chem. Res. 2003, 36, 605-612.
38. Kubo, R.; Toda, M.; Hashitsume, N. Statistical Physics, Vol. 2; Springer-Verlag: Berlin, 1985.
39. Davis, H. T. Statistical Mechanics of Phases, Interfaces, and Thin Films; VCH Publishing: New York, 1995.
40. Gomez, J. A.; Tucker, A. K.; Shepherd, T. D.; Thompson, W. H. J. Phys. Chem. B 2005, 109, 17479-17487.
41. Tanaka, H.; Iiyama, T.; Uekawa, N.; Suzuki, T.; Matsumoto, A.; Grün, M.; Unger, K. K.; Kaneko, K. Chem. Phys. Lett. 1998, 293, 541-546.
42. The DL-POLY Molecular Simulation Package, http://www.ccp5.ac.uk/DL-POLY.
43. Gee, P. J.; van Gunsteren, W. F. Mol. Phys. 2006, 104, 477-483.
44. Oxtoby, D. W. Adv. Chem. Phys. 1981, 47, 487-519.
45. Oxtoby, D. W. J. Chem. Phys. 1979, 70, 2605-2610.
46. Rey, R.; Hynes, J. T. J. Chem. Phys. 1998, 108, 142-153.
47. Oxtoby, D. W.; Levesque, D.; Weis, J.-J. J. Chem. Phys. 1978, 68, 5528-5533.
48. Carbonniere, P.; Bégué, D.; Pouchan, C. Chem. Phys. Lett. 2004, 393, 92-97.
49. Alía, J. M.; Edwards, H. G. M. J. Phys. Chem. A 2005, 109, 7977-7987.
50. Lawrence, C. P.; Skinner, J. L. J. Chem. Phys. 2002, 117, 8847-8854.
51. Schmidt, J. R.; Corcelli, S. A.; Skinner, J. L. J. Chem. Phys. 2005, 123, 044513.
52. Deàk, J. C; Iwaki, L. K.; Dlott, D. D. J. Phys. Chem. A 1998, 102, 8193-8201.
53. Oxtoby, D. W. Adv. Chem. Phys. 1979, 40, 1-48.
54. Cohen, A. J.; Handy, N. C. Mol. Phys. 2001, 99, 607-615.
55. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654.
56. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. V. R. J. Comput. Chem. 1983, 4, 294-301.
57. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80 (7), 3265-3269.
58. Frisch, M. J. ; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; 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.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; 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 D.01; Gaussian, Inc.: Wallingford, CT, 2004.
59. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. A. NBO 5.0; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2001.
60. Light, J. C.; Hamilton, I. P.; Lill, J. V. J. Chem. Phys. 1985, 82, 1400-1409.
61. Colbert, D. T.; Miller, W. H. J. Chem. Phys. 1992, 96, 1982-1991.
62. Dickinson, A. S.; Certain, P. R. J. Chem. Phys. 1968, 49, 4209-4211.
63. Meyer, R. J. Chem. Phys. 1970, 52, 2053-2059.
64. Hashimoto, S.; Ohba, T.; Ikawa, S. Chem. Phys. 1989, 138, 63-69.
65. Busca, G. Phys. Chem. Chem. Phys. 1999, 1, 723-736.
66. Thompson, W. H. J. Chem. Phys. 2004, 120, 8125-8133.
67. Feng, X.; Thompson, W. H. J. Phys. Chem. C 2007, 111, 18060-18072.
68. Krilov, G.; Laird, B. B. Mol. Phys. 2000, 98, 651-656.
69. Mitchell-Koch, K. R.; Thompson, W. H. J. Phys. Chem. C 2007, 111, 11991-12001.
70. Morresi, A.; Sassi, P.; Paolantoni, M.; Santini, S.; Cataliotti, R. S. Chem. Phys. 2000, 254, 337-347.
71. It should be noted that the large number of molecules within 5 Å of the pore surface is due primarily to two factors: the space available (which increases as 2πr moving away from the pore axis) and attractive interactions with the surface. This number, however, and the populations plotted in Figure 4 (the radial density is not shown) should not be interpreted to mean that the pore interior is vacated. On the contrary, it is similar in density to the bulk liquid.
72. 2(t) with time constants of ∼0.3, 3.3, and 52 ps.