Rotational dynamics of benzene and water in an ionic liquid explored via molecular dynamics simulations and NMR T 1 measurements

Journal of Chemical Physics

Volumn 136, Issue 7, 2012, Pages

  Yasaka, Yoshiro ^a   Klein, Michael L ^a   Nakahara, Masaru ^b   Matubayasi, Nobuyuki ^b,c  

^a Temple University   (United States)

^b KYOTO UNIVERSITY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

1-BUTYL-3-METHYLIMIDAZOLIUM CHLORIDE; CONSTANT FACTORS; DEBYE MODELS; DIFFUSIVE REGIME; EFFECTIVE CHARGE; EFFECTIVE POTENTIALS; ELEMENTARY CHARGE; FIXED CHARGES; IONIC CHARGE; LARMOR FREQUENCIES; MOLECULAR DYNAMICS SIMULATIONS; QUADRUPOLAR COUPLING CONSTANTS; ROTATIONAL DYNAMICS; TEMPERATURE DEPENDENCIES; TIME CORRELATION FUNCTIONS; WATER DYNAMICS;

BENZENE; CHLORINE COMPOUNDS; DYNAMICS; IONIC LIQUIDS; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHONONS;

FACTOR ANALYSIS;

EID: 84857517582     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3685100     Document Type: Article

References (55)

1. Ionic Liquids in Synthesis I, edited by, P. Wassercheid, and, T. Welton, (Wiley-VCH, Weinheim, 2007).
2. Y. Yasaka, M. L. Klein, M. Nakahara, and N. Matubayasi, J. Chem. Phys. 134, 191101 (2011). 10.1063/1.3592530
3. R. Karmakar and A. Samanta, J. Phys. Chem. A 106, 6670 (2002). 10.1021/jp0143591 (Pubitemid 35382226)
4. R. Karmakar and A. Samanta, J. Phys. Chem. A 106, 4447 (2002). 10.1021/jp011498+ (Pubitemid 35290032)
5. A. Samanta J. Phys. Chem. B 110, 13704 (2006). 10.1021/jp060441q (Pubitemid 44188029)
6. J. A. Ingram, R. S. Moog, N. Ito, R. Biswas, and M. Maroncelli, J. Phys. Chem. B 107, 5926 (2003). 10.1021/jp034231e
7. N. Ito, S. Arzhantsev, and M. Maroncelli, Chem. Phys. Lett. 396, 83 (2004). 10.1016/j.cplett.2004.08.018
8. H. Jin, G. A. Baker, S. Arzhantsev, J. Dong, and M. Maroncelli, J. Phys. Chem. B 111, 7291 (2007). 10.1021/jp070923h (Pubitemid 47152516)
9. H. Jin, X. Li, and M. Maroncelli, J. Phys. Chem. B 111, 13473 (2007). 10.1021/jp077226+
10. S. Arzhantsev, H. Jin, G. A. Baker, and M. Maroncelli, J. Phys. Chem. B 111, 4978 (2007). 10.1021/jp067273m (Pubitemid 46826406)
11. J. H. Antony, D. Mertens, A. Dolle, P. Wasserscheid, and W. R. Carper ChemPhysChem 4, 588 (2003). 10.1002/cphc.200200603
12. J. H. Antony, A. Dolle, D. Mertens, P. Wasserscheid, W. R. Carper, and P. G. Wahlbeck J. Phys. Chem. A 109, 6676 (2005). 10.1021/jp0518005 (Pubitemid 41156858)
13. W. R. Carper, P. G. Wahlbeck, J. H. Antony, D. Mertens, A. Dolle, and P. Wasserscheid, Anal. Bioanal. Chem. 378, 1548 (2004) 10.1007/s00216-003-2218-1 (Pubitemid 40877685)
14. W. R. Carper, P. G. Wahlbeck, and A. Dolle, J. Phys. Chem. A 108, 6096 (2004). 10.1021/jp031300g
15. Y. Yasaka, C. Wakai, N. Matubayasi, and M. Nakahara J. Chem. Phys. 127, 104506 (2007). 10.1063/1.2768039 (Pubitemid 47416093)
16. P. G. Wahlbeck and W. R. Carper, Chem. Eng. Commun. 194, 1160 (2007). 10.1080/00986440701293371 (Pubitemid 46930126)
17. T. M. Alam, D. R. Dreyer, C. W. Bielwaski, and R. S. Ruoff, J. Phys. Chem. A 115, 4307 (2011). 10.1021/jp200630k
18. H. Weingartner, A. Knocks, W. Schrader, and U. Kaatze, J. Phys. Chem. 105, 8646 (2001). 10.1021/jp0114586 (Pubitemid 35378343)
19. C. Daguenet, P. J. Dyson, I. Krossing, A. Oleinikova, J. Slattery, C. Wakai, and H. Weingartner, J. Phys. Chem. B. 110, 12682 (2006). 10.1021/jp0604903 (Pubitemid 44139459)
20. H. Weingartner, P. Sasisanker, C. Daguenet, P. J. Dyson, I. Krossing, J. M. Slattery, and T. Schubert, J. Phys. Chem. B 111, 4775 (2007). 10.1021/jp0671188 (Pubitemid 46826385)
21. M. Fukuda, M. Terazima, and Y. Kimura, J. Chem. Phys. 128, 114508 (2008). 10.1063/1.2841076 (Pubitemid 351423222)
22. C. Wakai, H. Saito, N. Matubayasi, and M. Nakahara, J. Chem. Phys. 112, 1462 (2000). 10.1063/1.480712
23. K. Hyamizu, S. Tsuzuki, S. Seki, K. Fujii, M. Suenaga, and Y. Umebayasi, J. Chem. Phys. 133, 194505 (2010). 10.1063/1.3505307
24. J. McConnell, The Theory of Nuclear Magnetic Relaxation in Liquids (Cambridge University Press, Cambridge, 1987).
25. G. Lipari and A. Szabo, J. Am. Chem. Soc. 104, 4546 (1982). 10.1021/ja00381a009
26. G. Lipari and A. Szabo, J. Am. Chem. Soc. 104, 4559 (1982). 10.1021/ja00381a010
27. A. Bagno, F. D'amico, and G. Saielli, J. Mol. Liq. 131, 17 (2007). 10.1016/j.molliq.2006.08.023 (Pubitemid 46027258)
28. J. Picalek and J. Kolafa, J. Mol. Liq. 134, 29 (2007). 10.1016/j.molliq.2006.12.015 (Pubitemid 46483756)
29. S. Tsuzuki, W. Shinoda, H. Saito, M. Mikami, H. Tokuda, and M. Watanabe, J. Phys. Chem. B 113, 10641 (2009). 10.1021/jp811128b
30. T. Yan, C. J. Burnam, M. G. Del Popolo, and G. A. Voth, J. Phys. Chem. B 108, 11877 (2004). 10.1021/jp047619y
31. O. Borodin, J. Phys. Chem. B 113, 11463 (2009). 10.1021/jp905220k
32. S. Zahn, J. Thar, and B. Kirchner, J. Chem. Phys. 132, 124506 (2010). 10.1063/1.3354108
33. J. Habasaki and I. Okada, Mol. Simul. 9, 319 (1992). 10.1080/ 08927029208049124
34. T. G. A. Youngs and C. Hardacre, ChemPhysChem 9, 1548 (2008). 10.1002/cphc.200800200
35. D. Roy and M. Maroncelli, J. Phys. Chem. B 114, 12629 (2010). 10.1021/jp108179n
36. B. L. Bhargava and S. Balasubramanian, J. Chem. Phys. 127, 114510 (2007). 10.1063/1.2772268 (Pubitemid 47462023)
37. A. Chaumont, R. Schurhammer, and G. Wipff, J. Phys. Chem. B. 109, 18964 (2015). 10.1021/jp052854h
38. K. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, J. Shim, E. Darian, O. Guvench, P. Lopes, I. Vorobyov, and A. D. Mackerell, Jr., J. Comput. Chem. 31, 671 (2010); 10.1002/jcc.21367
39. see http://mackerell.umaryland.edu/CHARMM-ff-params.htmltoppar-c35b2- c36a2.tar.gzpar-all22-prot.inp to obtain the original force field file.
40. J. N. C. Lopes, J. Deschamps, and A. A. H. Padua, J. Phys. Chem. B 108, 2038 (2004). 10.1021/jp0362133
41. J. N. C. Lopes, J. Deschamps, and A. A. H. Padua, J. Phys. Chem. B 108, 11250 (2004). 10.1021/jp0476996
42. B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, J. Chem. Theory Comput. 4, 435 (2008). 10.1021/ct700301q
43. J. G. Huddleston, A. E. Visser, W. M. Reichert, H. D. Willauer, G. A. Broker, and R. D. Rogers, Green Chem. 3, 156 (2001). 10.1039/b103275p (Pubitemid 33319370)
44. See supplementary material at http://dx.doi.org/10.1063/1.3685100 E-JCPSA6-136-014208 for the complete simulation results on the temperature and charge dependences of the rotational time correlation function and the tabulation of the fitting parameters for the long-time tail.
45. J. Habasaki and K. L. Ngai J. Chem. Phys. 129 194501 (2008). 10.1063/1.3005372
46. J. V. Heffernan, J. Budzien, F. Avila, T. C. Dotson, V. J. Aston, J. D. McCoy, and D. B. Adolf, J. Chem. Phys. 127, 214902 (2007). 10.1063/1.2798755 (Pubitemid 350234556)
47. H. Vogel, Phys. Z. 22, 645 (1921).
48. G. Fulcher, J. Am. Ceram. Soc. 8, 339 (1925). 10.1111/j.1151-2916.1925. tb16731.x
49. G. Tammann and W. Hesse, Z. Anorg Allg. Chem. 156, 245 (1926). 10.1002/zaac.19261560121
50. A. M. Scurto, E. Newton, R. R. Weikel, L. C. Draucker, J. Hallett, C. L. Liotta, W. Leitner, and C. A. Eckert, Ind. Eng. Chem. Res. 47, 493 (2008); 10.1021/ie070312b (Pubitemid 351269488)
51. C. P. Fredlake, J. M. Crosthwaite, D. G. Hert, S. N. V. K. Aki, and J. F. Brennecke, J. Chem. Eng. Data 49, 954 (2004). 10.1021/je034261a
52. C. A. Angell, K. L. Ngai, G. B. McKenna, P. F. McMillan, and S. W. Martin J. Appl. Phys. 88, 3113 (2000). 10.1063/1.1286035
53. P. Pyykkö and F. Elmi, Phys. Chem. Chem. Phys. 10, 3867 (2008). 10.1039/b803330g
54. J. Schmidt, C. Krekeler, F. Dommert, Y. Zhao, R. Berger, L. D. Site, and C. Holm J. Phys. Chem. B 114, 6150 (2010). 10.1021/jp910771q
55. R. P. W. Struis, J. de Bleijser, and J. C. Leyte, J. Phys. Chem. 91, 1639 (1987). 10.1021/j100290a069