Abstract
The structures of [BMIM][PF6] ionic liquids (ILs) inside a silicon slit nanopore of width H = 2.0, 3.0, and 4.0 nm at T = 300 K have been studied using classical MD simulations. It is clearly shown that the imidazolium rings of [BMIM] in the “shell” layer prefers to parallel to the surface of the nanopore. Furthermore, both the mass and number densities of the confined ILs are oscillatory, the high density layers are formed in the vicinity of the silicon surface, which indicates the existence of solid-like high density IL layers in the vicinity of silicon slabs. Our results suggest that the strong interactions as well as the pore sizes between the pore walls and the ILs can significantly affect the structure of the confined ILs. It is also clarified, for the effects of pore size, ILs in 2.0 and 3.0 nm pore are significantly large compared with 4.0 nm pore sizes. In addition, quadruple-layer structure of ILs was completely formed in 2.0 nm pore. besides, these layers exhibit peak densities about 1.8 times larger than those in the bulk ILs.
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Welton, T., Chem. Rev.,1999, vol. 99, p. 2071.
Wasserscheid, p. and Keim, W., Angew. Chem. Int. Ed., 2000, vol. 39, p. 3772.
Okubo, K., Shirai, M., and Yokoyama, C., Tetrahedron Lett., 2002, vol. 43, p. 7115.
Holbrey, J.D. and Seddon K.R., Clean. Prod. Processes., 1999, vol. 1, p. 223.
Wasserscheid, p. and Welton, T., Ionic Liquids in Synthesis, Wiley-VCH, Weinheim, 2003, p. 103.
Fischer, T., Sethi, A., Welton, T., and Woolf, J., Tetrahedron Lett., 1999, vol. 40, p. 793.
Lee, S., Ogawa, A., Kanno, M., Nakamoto, H., Yasuda, T., and Watanabe, M., J. Am. Chem. Soc., 2010, vol. 132, p. 9764.
Nakamoto, H. and Watanabe, M., Chem. Commun., 2007, p. 2539.
Sheldon, R., Chem. Commun., 2001, p. 2399.
Wang, P., Zakeeruddin, S.M., Moser, J.E., and Gratzel, M., J. Phys. Chem. B, 2003, vol. 107, p. 13280.
Blanchard, L., Hancu, D., Beckman, E.J., and Brennecke, J.F., Nature, 1999, vol. 399, p. 28.
Rajput, N.N., Monk, J., Singh, R., and Hung, F.R., J. Phys. Chem. C, 2012, vol. 116, p. 5169.
Iacob, C., Sangoro, J.R., Kipnusu, W.K., Valiullin, R., Kaerger, J., and Kremer, F., Soft Matter, 2012, vol. 8, p. 289.
Dou, Q., Sha, M.S., Fu, H.Y., and Wu, G.Z., J. Phys. Chem. C, 2011, vol. 115, p. 18946.
Yasuaki O., Tomonori I., Tadahiro M., Hiroyuki, K., Shin’ichi H., and Kosuke S., Electrochem., 2013, vol. 81, p. 808.
Sloutskin, E., Lynden-Bell, R.M., Balasubrama-nian, S., and Deutsch, M., J.Chem. Phys., 2006, vol. 125, p. 174715.
Rajput, N.N., Monk, J., and Hung, F.R., J. Phys. Chem. C, 2014, vol.118, p. 1540.
Yan, T., Li, S., Jiang, W., Gao, X., Xiang, B., and Voth, G.A., J. Phys. Chem. B, 2006,vol. 110, p. 1800.
Li, C. Wang, Y.X., Guo, X.J., Jiang, Z. Jiang, F.L., Zhang, W.L. Zhang, W.F., Fu, H.Y., Xu, H.J., and Wu, G.Z., J. Phys. Chem. C, 2014, vol. 118, p. 3140.
Huang, J. and Yan, B., Korea-Australia Rheol. J., 2014, vol. 26, p. 3.
Chen, S.M., Liu, Y.S., Fu, H.Y., He, Y.X., Li, C., Huang, W., Jiang, Z., and Wu, G.Z., J. Phys. Chem. Lett., 2012, vol. 3, p. 1052.
Gupta, A.K., Verma, Y.L., Singh, R.K., and Chandra, S., J. Phys. Chem. C, 2014, vol. 118, p.1530.
Dong, K., Zhou, G.H., Liu, X.M., Yao, X.Q., Zhang, S.J., and Lyubartsev, A., J. Phys. Chem. C, 2009, vol. 113, p. 10013.
Huang, J.S., Sumpter, B.G., and Meunier, V., Chem.-Eur. J., 2008, vol. 14, p. 6614.
Shim, Y. and Kim, H.J., ACS Nano, 2010, vol. 4, p. 2345.
Coasne, B., Viau, L., and Vioux, A., J. Phys. Chem. Lett., 2011, vol. 2, p.1150.
Wei, S. and Luebke, D.R., Langmuir, 2013, vol. 29, p. 5563.
Singh, R., Rajput, N.N., He, X.X., Franklin, J., Monk, J., and Hung, F.R., Phys. Chem. Chem. Phys., 2013, vol. 15, p. 16090.
Rajput, N.N., Monk, J., and Hung, F.R., J. Phys. Chem. C, 2012, vol. 116, p.14504.
Yang, L., Fishbine, B.H., Migliori, A., and Pratt, L.R., J. Am. Chem. Soc., 2009, vol. 131, p. 12373.
Li, S., Han, K.S., Feng, G., Hagaman, E.W., Vlcek, L., and Cummings, P.T., Langmuir, 2013, vol. 29, p. 9744.
Monk, J., Singh, R., and Hung, F.R., J. Phys. Chem. C, 2011, vol. 115, p. 3034.
Merlet, C., Rotenberg, B.P., Madden, A., Taber-na, P.L., Gogotsi, P.Y., and Salanne, M., Nat. Mater., 2012, vol. 11, p. 306.
Lopes, J.N.C., Deschamps, J., and Padua, A.A.H., J. Phys. Chem. B, 2004, vol. 108, p. 2038.
Sha, M.L., Wu, G.Z., Liu, Y.S., Tang, Z.F., and Fang, H.P., J. Phys. Chem. C, 2009, vol. 113, p. 461.
Dou, Q., Sha, M.L., Fu, H.Y., and Wu, G.Z., ChemPhysChem, 2010, vol. 115, p. 2438.
Shim, Y. and Kim H.J., ACS Nano., 2010, vol. 4, p. 2345.
Bingham, R.J. and Ballone, P., J. Phys. Chem. B, 2012, vol. 116, p. 11205.
Sha, M.L., Wu, G.Z., Dou, Q., Tang, Z.F., and Fang, H.P., Langmuir, 2010, vol. 26, p. 12667.
Hess, B., Kutzner, C., Spoel, V.D., and Lindahl, E.J., Chem. Theory Comput., 2008, vol. 4, p. 435..
Chathoth, S.M., Mamontov, E., Fulvio, P.F., Wang, X., Baker, G.A., Dai, S., and Wesolowski, D.J., Europhysics letters (EPL.), 2013, vol. 102, p. 16004.
Pinilla, C., Popolo, M.G.D., Kohanoff, J., and Lynden-Bell, R.M., J. Phys. Chem. B, 2007, vol. 111, p. 4877.
Smith, A.M., Lovelock, K.R.J., Gosvami, N.N., Licence, P., and Dolan, A., J. Phys. Chem. Lett., 2013, vol. 4, p. 378.
Wang, Y.L., Laaksonen, A., and Lu, Z.Y., Phys. Chem. Chem. Phys., 2013, vol. 15, p. 13559.
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Liu, Y.S., Cai, C.Y. & Sha, M.L. Molecular dynamics simulations of the ionic liquid [BMIM][PF6] confined inside silicon slit nanopores. Russ J Appl Chem 88, 1532–1538 (2015). https://doi.org/10.1134/S1070427215090244
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DOI: https://doi.org/10.1134/S1070427215090244