Local depolarization in hydrophobic and hydrophilic ionic liquids/water mixtures: Car-parrinello and classical molecular dynamics simulation

Journal of Physical Chemistry C

Volumn 117, Issue 5, 2013, Pages 2066-2077

  Ghatee, Mohammad Hadi ^a   Zolghadr, Amin Reza ^a  

^a SHIRAZ UNIVERSITY   (Iran)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CENTERS; ATOMIC CHARGE; CAR-PARRINELLO MOLECULAR DYNAMICS; CLASSICAL MOLECULAR DYNAMICS; DENSITY FUNCTIONAL THEORIES (DFT); ELECTROSTATIC SCREENING; HYDROPHILIC AND HYDROPHOBIC; HYDROPHILIC IONIC LIQUIDS; HYDROPHOBIC AND HYDROPHILIC; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; ION PAIRS; PARTIAL CHARGES; POLAR WATERS; PURE WATER; WATER MOLECULE;

ATOMS; DENSITY FUNCTIONAL THEORY; HYDROPHILICITY; HYDROPHOBICITY; IONS; MOLECULAR DYNAMICS; MOLECULES;

IONIC LIQUIDS;

EID: 84873426866     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3053345     Document Type: Article

References (70)

1. Earle, M. J.; Seddon, K. R. Pure Appl. Chem. 2000, 72, 1391-1398
2. Marsh, K. N.; Boxall, J. A.; Lichtenthaler, R. Fluid Phase Equilib. 2004, 219, 93-98
3. Hapiot, P.; Lagrost, C. Chem. Rev. 2008, 108, 2238-2264
4. Safavi, A.; Maleki, N.; Moradlou, O.; Sorouri, M. Electrochem. Commun. 2008, 10, 420-423
5. Dietz, M. L. Sep. Sci. Technol. 2006, 41, 2047-2063
6. Parvulescu, V. I.; Hardacre, C. Chem. Rev. 2007, 107, 2615-2665
7. Martins, M. A. P.; Frizzo, C. P.; Moreira, D. N.; Zanatta, N.; Bonacorso, H. G. Chem. Rev. 2008, 108, 2015-2050
8. Swatloski, R. P.; Visser, A. E.; Matthew Reichert, W.; Broker, G. A.; Farina, L. M.; Holbrey, J. D.; Rogers, R. D. Green Chem. 2002, 4, 81-87
9. Ghatee, M. H.; Ansari, Y. J. Chem. Phys. 2007, 126, 154502
10. Ghatee, M. H.; Moosavi, F.; Zolghadr, A. R.; Jahromi, R. Ind. Eng. Chem. Res. 2010, 49, 12696-12701
11. Ghatee, M. H.; Zare, M.; Zolghadr, A. R.; Moosavi, F. Fluid Phase Equilib. 2010, 291, 188-194
12. Ghatee, M. H.; Moosavi, F. J. Phys. Chem. C 2011, 115, 5626-5636
13. Ghatee, M. H.; Zolghadr, A. R.; Moosavi, F.; Ansari, Y. J. Chem. Phys. 2012, 136, 124706
14. Ghatee, M. H.; Zolghadr, A. R. Fluid Phase Equilib. 2008, 263, 168-175
15. Ghatee, M. H.; Zare, M.; Moosavi, F.; Zolghadr, A. R. J. Chem. Eng. Data 2010, 55, 3084-3088
16. Ghatee, M. H.; Zolghadr, A. R.; Moosavi, F.; Pakdel, L. J. Chem. Phys. 2011, 134, 074707
17. Weingärtner, H.; Merkel, T.; Maurer, U.; Conzen, J. P.; Glasbrenner, H.; Käshammer, S. Ber. Bunsen-Ges. 1991, 95, 1579-1586
18. Lee, B. S.; Chi, Y. S.; Lee, J. K.; Choi, I. S.; Song, C. E.; Namgoong, S. K.; Lee, S. J. Am. Chem. Soc. 2004, 126, 480-481
19. Lynden-Bell, R. M.; Kohanoff, J.; Del Popolo, M. G. Faraday Discuss. 2005, 129, 57-67
20. Sieffert, N.; Wipff, G. J. Phys. Chem. B 2005, 109, 18964-18973
21. Sieffert, N.; Wipff, G. J. Phys. Chem. B 2006, 110, 13076-13085
22. Bhargava, B. L.; Balasubramanian, S. J. Chem. Phys. 2007, 127, 114510
23. Feng, S.; Voth, G. A. Fluid Phase Equilib. 2010, 294, 148-156
24. Klähn, M.; Stüber, C.; Seduraman, A.; Wu, P. J. Phys. Chem. B 2010, 114, 2856-2868
25. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474
26. Kuo, I-F W.; Mundy, C. J.; McGrath, M. J.; Siepmann, J. I..J. Chem. Theory Comput. 2006, 2, 1274-1281
27. Del Pópolo, M. G.; Lynden-Bell, R. M.; Kohanoff, J. J. Phys. Chem. B 2005, 109, 5895-5902
28. Bühl, M.; Chaumont, A.; Schurhammer, R.; Wipff, G. J. Phys. Chem. B 2005, 109, 18591-18599
29. Bhargava, B. L.; Balasubramanian Chem. Phys. Lett. 2006, 417, 486-491
30. Krekeler, C.; Dommert, F.; Schmidt, J.; Zhao, Y. Y.; Holm, C.; Bergerc, R.; Delle Site, L. Phys. Chem. Chem. Phys. 2010, 12, 1817-1821
31. Schmidt, J.; Krekeler, C.; Dommert, F.; Zhao, Y.; Berger, R.; Delle Site, L.; Holm, C. J. Phys. Chem. B 2010, 114, 6150-6155
32. Wendler, K.; Zahn, S.; Dommert, F.; Berger, R.; Holm, C.; Kirchner, B.; Delle Site, L. J. Chem. Theory Comput. 2011, 7, 3040-3044
33. Wendler, K.; Dommert, F.; Zhao, Y. Y.; Berger, R.; Holm, C.; Delle Site, L. Faraday Discuss. 2012, 154, 111-132
34. Spickermann, C.; Thar, J.; Lehmann, S. B. C.; Zahn, S.; Hunger, J.; Buchner, R.; Hunt, P. A.; Welton, T.; Kirchner, B. J. Chem. Phys. 2008, 129, 104505
35. Mallik, B. S.; Siepmann, J. I. J. Phys. Chem. B 2010, 114, 12577-12584
36. Zahn, S.; Wendler, K.; Delle Site, L.; Kirchner, B. Phys. Chem. Chem. Phys. 2011, 13, 15083-15093
37. Trinidad, M.; Jesus, C.; Oscar, C.; Luis, J. G.; Luis, M. V. J. Phys. Chem. B 2011, 115, 6995-7008
38. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995-2001
39. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669-681
40. Ratner, M. A.; Schatz, G. C. Introduction to Quantum Mechanics in Chemistry; Prentice-Hall, Inc.: Upper Saddle River, NJ, 2001.
41. CPMD; IBM Corp 1990-2006, Copyright MPI fur Festkorperforschung Stuttgart 1997-2001.
42. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
43. Perdew, J. P. Phys. Rev. B: Condens. Matter Mater. Phys. 1986, 33, 8822-8824
44. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993-2006
45. Zahn, S.; Uhlig, F.; Thar, J.; Spickermann, C.; Kirchner, B. Angew. Chem., Int. Ed. 2008, 47, 3639-3641
46. Smith, W.; Forester, T. R.; Todorov, I. T. The DL-POLY Molecular Simulation Package, V. 2.17; Daresbury Laboratory, Daresbury, U.K., 2006. www.cse.scitech.ac.uk/ccg/ software/DL-POLY/; accessed May 2008.
47. Lopes, J. N. C.; Deschamps, J.; Pádua, A. A. H. J. Phys. Chem. B 2004, 108, 2038-2047
48. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690
49. Schmidt, J.; Krekeler, C.; Dommert, F.; Zhao, Y.; Berger, R.; Site, L. D.; Holm, C. J. Phys. Chem. B 2010, 114, 6150-6155
50. Maier, F.; Cremer, T.; Kolbeck, C.; Lovelock, K. R. J.; Paape, N.; Schulz, P. S.; Wasserscheid, P.; Steinrück, H.-P. Phys. Chem. Chem. Phys. 2010, 12, 1905-1915
51. Hunt, P. A.; Kirchner, B.; Welton, T. Chem.-Eur. J. 2006, 12, 6762-6775
52. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553-566
53. Hanke, C. G.; Lynden-Bell, R. M. J. Phys. Chem. B 2003, 107, 10873-10878
54. Cammarata, L.; Kazarian, S. G.; Salter, P. A.; Welton, T. Phys. Chem. Chem. Phys. 2001, 3, 5192-5200
55. Köddermann, T.; Wertz, C.; Heintz, A.; Ludwig, R. Angew. Chem., Int. Ed. 2006, 45, 3697-3702
56. Tian, G.; Li, J.; Hua, Y. Chin. J. Chem. Phys. 2009, 22, 460-466
57. Grabowski, S. J. J. Phys. Chem. A 2001, 105, 10739-10746
58. Wendler, K.; Thar, J.; Zahn, S.; Kirchner, B. J. Phys. Chem. A 2010, 114, 9529-9536
59. Espinosa, E.; Molins, E.; Lecomte, C. Chem. Phys. Lett. 1998, 285, 170-173
60. Jiang, W.; Wang, Y.; Voth, G. A. J. Phys. Chem. B 2007, 111, 4812-4818
61. Clough, S. A.; Beers, Y.; Klein, G. P.; Rothman, L. S. J. Chem. Phys. 1973, 59, 2254-2259
62. Silvestrelli, P. L.; Parrinello, M. Phys. Rev. Lett. 1999, 82, 3308-3311
63. Silvestrelli, P. L.; Parrinello, M. Phys. Rev. Lett. 1999, 82, 5415-5415
64. Marzari, N.; Vanderbilt, D. Phys. Rev. B 1997, 56, 12847-12865
65. Silvestrelli, P. L.; Marzari, N.; Vanderbilt, D.; Parrinello, M. Solid State Commun. 1998, 107, 7-11
66. Kelkar, M. S.; Shi, W.; Maginn, E. J. Ind. Eng. Chem. Res. 2008, 47, 9115-9126
67. Wakai, C.; Oleinikova, A.; Ott, M.; Weingartner, H. J.Phys. Chem. B 2005, 109, 17028-17030
68. Thar, J.; Zahn, S.; Kirchner, B. J. Phys. Chem. B 2008, 112, 1456-1464
69. Chaumont, A.; Schurhammer, R.; Wipff, G. J. Phys. Chem. B 2005, 109, 18964-18973
70. Ghatee, M. H.; Zolghadr, A. R.; Moosavi, F.; Ansari, Y. J. Chem. Phys. 2012, 136, 124706