Artículos de revistas
Polarizability Effects On The Structure And Dynamics Of Ionic Liquids
Registro en:
Journal Of Chemical Physics. American Institute Of Physics Inc., v. 140, n. 14, p. - , 2014.
219606
10.1063/1.4869143
2-s2.0-84898985246
Autor
Cavalcante A.D.O.
Ribeiro M.C.C.
Skaf M.S.
Institución
Resumen
Polarization effects on the structure and dynamics of ionic liquids are investigated using molecular dynamics simulations. Four different ionic liquids were simulated, formed by the anions Cl- and PF6 -, treated as single fixed charge sites, and the 1-n-alkyl-3- methylimidazolium cations (1-ethyl and 1-butyl-), which are polarizable. The partial charge fluctuation of the cations is provided by the electronegativity equalization model (EEM) and a complete parameter set for the cations electronegativity (χ) and hardness (J) is presented. Results obtained from a non-polarizable model for the cations are also reported for comparison. Relative to the fixed charged model, the equilibrium structure of the first solvation shell around the imidazolium cations shows that inclusion of EEM polarization forces brings cations closer to each other and that anions are preferentially distributed above and below the plane of the imidazolium ring. The polarizable model yields faster translational and reorientational dynamics than the fixed charges model in the rotational-diffusion regime. In this sense, the polarizable model dynamics is in better agreement with the experimental data. © 2014 AIP Publishing LLC. 140 14
Revere, M., Tosi, M.P., (1986) Rep. Prog. Phys., 49, p. 1001. , 10.1088/0034-4885/49/9/002 Rogers, R.D., Seddon, K.R., (2003) Science, 302, p. 792. , 10.1126/science.1090313 Walden, P., (1914) Bull. Acad. Imp. Sci. St. Petersburg, 8, p. 405 Gabriel, S., Weiner, J., (1888) Ber Dtsch. Chem. Ges., 21, p. 2669. , 10.1002/cber.18880210288 Seddon, K.R., (1997) J. Chem. Technol. Biotechnol., 68, p. 351. , 10.1002/(SICI)1097-4660(199704) 68:4<351::AID-JCTB613>3.0.CO;2-4 Fernández, A., Torrecilla, J., García, J., Rodríguez, F., (2007) J. Chem. Eng. Data, 52, p. 1979. , 10.1021/je7002786 Jones, S.D., Blomgren, G.E., (1989) J. Electrochem. Soc., 136, p. 424. , 10.1149/1.2096648 Hu, Z., Margulis, C.J., (2007) Acc. Chem. Res., 40, p. 1097. , 10.1021/ar700046m Camper, D., Bara, J.E., Gin, D.L., Noble, R.D., (2008) Ind. Eng. Chem. Res., 47, p. 8496. , 10.1021/ie801002m Maginn, E.J., (2009) J. Phys.: Condens. Matter, 21, p. 373101. , 10.1088/0953-8984/21/37/373101 Fumino, K., Fossog, V., Wittler, K., Hempelmann, R., Ludwig, R., (2013) Angew. Chem. Int. Ed., 52, p. 2368. , 10.1002/anie.201207065 Tsuzuki, S., Shinoda, W., Saito, H., Mikami, M., Tokuda, H., Watanabe, M., (2009) J. Phys. Chem. B, 113, p. 10641. , 10.1021/jp811128b (2002) Molten Salts: From Fundamentals to Applications, 52. , NATO Science Series Vol. M. Gaune-Escard (Kluwer Academic Publishers, Dordrecht) Fumino, K., Wulf, A., Ludwig, R., (2008) Angew. Chem. Int. Ed., 47, p. 8731. , 10.1002/anie.200803446 Schröder, C., (2012) Phys. Chem. Chem. Phys., 14, p. 3089. , 10.1039/c2cp23329k Yan, T., Wang, Y., Knox, C., (2010) J. Phys. Chem. B, 114, p. 6886. , 10.1021/jp908914d Yan, T., Wang, Y., Knox, C., (2010) J. Phys. Chem. B, 114, p. 6905. , 10.1021/jp9089112 Izgorodina, E.I., (2011) Phys. Chem. Chem. Phys., 13, p. 4189. , 10.1039/c0cp02315a Salanne, M., Madden, P.A., (2011) Molec. Phys., 109, p. 2299. , 10.1080/00268976.2011.617523 Schröder, C., Steinhauser, O., (2010) J. Chem. Phys., 133, p. 154511. , 10.1063/1.3493689 Bagnoa, A., D'Amico, F., Saielli, G., (2007) J. Mol. Liq., 131-132, p. 17. , 10.1016/j.molliq.2006.08.023 Yan, T., Burnham, C.J., Del Pópolo, M.G., Voth, G.A., (2004) J. Phys. Chem. B, 108, p. 11877. , 10.1021/jp047619y Youngs, T.G.A., Hardacre, C., (2008) Chem. Phys. Chem., 9, p. 1548. , 10.1002/cphc.200800200 Urahata, S., Ribeiro, M.C.C., (2004) J. Chem. Phys., 120, p. 1855. , 10.1063/1.1635356 Jorgensen, W.L., Madura, J.D., Swenson, C.J., (1984) J. Am. Chem. Soc., 106, p. 6638. , 10.1021/ja00334a030 Berendsen, H.J.C., Grigera, J.R., Straatsma, T.P., (1987) J. Phys. Chem., 91, p. 6269. , 10.1021/j100308a038 Sanderson, R.T., (1951) Science, 114, p. 670. , 10.1126/science.114.2973.670 Kohn, W., Sham, L., (1965) Phys. Rev., 140, pp. A1133. , 10.1103/PhysRev.140.A1133 Parr, R.G., Pearson, R.G., (1983) J. Am. Chem. Soc., 105, p. 7512. , 10.1021/ja00364a005 Taylor, T., Schmollngruber, M., Schröder, C., Steinhauser, O., (2013) J. Chem. Phys., 138, p. 204119. , 10.1063/1.4807093 Bultinck, P., Langenaeker, W., Lahorte, P., De Proft, F., Geerlings, P., Waroquier, M., Tollenaere, J.P., (2002) J. Phys. Chem. A, 106, p. 7887. , 10.1021/jp0205463 Ouyang, Y., Ye, F., Liang, Y., (2009) Phys. Chem. Chem. Phys., 11, p. 6082. , 10.1039/b821696g Njo, S.L., Fan, J.F., Van De Graaf, B., (1998) J. Mol. Catal. A: Chem., 134, p. 79. , 10.1016/S1381-1169(98)00024-7 Frish, M.J., Trucks, G.W., Schlegel, H.B., (1998) GAUSSIAN 98, , Revision A.9, Gaussian, Inc., Pittsburgh, PA Press, W.H., Teukolsky, S.A., Vetterling, W.T., Flannery, B.P., (1992) Numerical Recipes in Fortran 77: The Art of Scientific Computing, , 2nd ed. (Cambridge University Press, New York) Dupont, J., Suarez, P.A.Z., (2006) Phys. Chem. Chem. Phys., 8, p. 2441. , 10.1039/b602046a Borodin, O., (2009) J. Phys. Chem. B, 113, p. 11463. , 10.1021/jp905220k Hardacre, C., Jane McMath, S.E., Nieuwenhuyzen, M., Bowron, D.T., Soper, A.K., (2003) J. Phys.: Condens. Matter, 15, pp. S159. , 10.1088/0953-8984/15/1/320 Del Pópolo, M.G., Lynden-Bell, R.M., Kohanoff, J., (2005) J. Phys. Chem. B, 109, p. 5895. , 10.1021/jp044414g Lynden-Bell, R.M., Youngs, T.G.A., (2009) J. Phys.: Condens. Matter, 21, p. 424120. , 10.1088/0953-8984/21/42/424120 Kanakubo, M., Ikeda, T., Aizawa, T., Nanjo, H., Kameda, Y., Amo, Y., Usuki, T., (2008) Anal. Sci., 24, p. 1373. , 10.2116/analsci.24.1373 Izgorodina, E.I., MacFarlane, D.R., (2011) J. Phys. Chem. B, 115, p. 14659. , 10.1021/jp208150b Hanke, C.G., Price, S.L., Lynden-Bell, R.M., (2001) Mol. Phys., 99, p. 801. , 10.1080/00268970010018981 Downard, A., Earle, M.J., Hardacre, C., McMath, S.E.J., Nieuwenhuyzen, M., Teat, S.J., (2004) Chem. Mater., 16, p. 43. , 10.1021/cm034344a Hardacre, C., Holbrey, J.D., Jane McMath, S.E., Bowron, D.T., Soper, A.K., (2003) J. Chem. Phys., 118, p. 273. , 10.1063/1.1523917 Kick, M., Keil, P., Konig, A., (2013) Fluid Phase Equilib., 338, p. 172. , 10.1016/j.fluid.2012.11.007 Bhargava, B.L., Balasubramanian, S., (2006) Chem. Phys. Lett., 417, p. 486. , 10.1016/j.cplett.2005.10.050 Bagno, A., D'Amico, F., Saielli, G., (2007) ChemPhysChem, 8, p. 873. , 10.1002/cphc.200600725 Kowsari, M.H., Alavi, S., Ashrafizaadeh, M., Najafi, B., (2008) J. Chem. Phys., 129, p. 224508. , 10.1063/1.3035978 Urahata, S., Ribeiro, M.C.C., (2005) J. Chem. Phys., 122, p. 024511. , 10.1063/1.1826035 (2012) Chem. Phys. Chem. (Special Issue: Ionic Liquids), 13, p. 1601. , 10.1002/cphc.201290029 Schröder, C., (2011) J. Chem. Phys., 135, p. 024502. , 10.1063/1.3601750 Tokuda, H., Hayamizu, K., Susan, M.A.B.H., Watanabe, M., (2004) J. Phys. Chem. B, 108, p. 16593. , 10.1021/jp047480r Cavalcante, A.O., Low Frequency Raman Spectra of Ionic Liquids, , (unpublished) Van Genechten, K.A., Mortier, W.J., Geerlings, P., (1987) J. Chem. Phys., 86, p. 5063. , 10.1063/1.452649