Abstract
The formation of nanoelectrolyte is simulated by the Monte-Carlo method in the stage of penetration of solvent molecules into a nanopore that contains one ion. The detailed model of many-body intermolecular interactions including covalent interactions and the effects of bond saturation and excessive charge transfer is used. The molecular structure of the chloride-anion hydrate shell growing from water vapors at 298 K inside planar model pores with smooth walls and the width of 0.5 and 0.7 nm is analyzed. The maxima of the space correlation function ion-molecule are not shifted in the pore. The pore induces changes mainly in the orientational molecular order of the system. The effect of molecules that “creep” over the pore surface in the ion field is revealed. The earlier observed effect of ion displacement from its hydrate shell to the periphery of the molecular cluster is reproduced stably.
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Verbrugge, M.W. and Liu, P., J. Electrochem. Soc., 2005, vol. 152, p. D79.
Chan, K. and Eikerling, M., J. Electrochem. Soc., 2011, vol. 158, p. B18.
Robinson, D.B., Max Wu, C.-A., and Jacobs, B.W., J. Electrochem. Soc., 2010, vol. 157, p. A912.
Frackowiak, E. and Beguin, F., Carbon, 2001, vol. 39, p. 937.
Gabelich, C.J., Tran, T.D., and Suffet, I.H., Environ. Sci. Technol., 2002, vol. 36, p. 3010.
Ying, T.Y., Yang, K.L., Yiacoumi, S., and Tsouris, C., J. Colloid Interface Sci., 2002, vol. 250, p. 18.
Yang, K.L., Yiacoumi, S., and Tsouris, C., J. Electroanal. Chem., 2003, vol. 540, p. 159.
Hou, C.H., Liang, C.D., Yiacoumi, S., Dai, S., and Tsouris, C., J. Colloid Interface Sci., 2006, vol. 302, p. 54.
Oldham, K.B., J. Electroanal. Chem., 2008, vol. 613, p. 131.
Lozada-Cassou, M., Saavedra-Barrera, R., and Henderson, D., J. Chem. Phys., 1982, vol. 77, p. 5150.
Lozada-Cassou, M., Olivares, W., and Sulbaran, B., Phys. Rev. E, 1996, vol. 53, p. 522.
Torrie, G.M. and Valleau, J.P., Chem. Phys. Lett., 1979, vol. 65, p. 343.
Torrie, G.M. and Valleau, J.P., J. Chem. Phys., 1980, vol. 73, p. 5807.
Torrie, G.M., Valleau, J.P., and Patey, G.N., J. Chem. Phys., 1982, vol. 76, p. 4615.
Valleau, J.P. and Torrie, G.M., J. Chem. Phys., 1982, vol. 76, p. 4623.
Torrie, G.M. and Valleau, J.P., J. Phys. Chem., 1982, vol. 86, p. 3251.
Xu, D., Li, D., Leng, Y., and Chen, Y., Mol. Simul., 2007, vol. 33, p. 959.
Lamperski, S. and Bhuiyan, L.B., J. Electroanal. Chem., 2003, vol. 540, p. 79.
Boda, D., Fawcett, W.R., Henderson, D., and Sokolowski, S., J. Chem. Phys., 2002, vol. 116, p. 7170.
Valisko, M., Henderson, D., and Boda, D., J. Phys. Chem. B, vol. 108, p. 16548.
Quesada-Perez, M., Martin-Molina, A., and Hidalgo-Alvarez, R., J. Chem. Phys., 2004, vol. 121, p. 8618.
Taboada-Serrano, P., Yiacoumi, S., and Tsouris, C., J. Chem. Phys., 2005, vol. 123, p. 054703.
Martin-Molina, A., Quesada-Perez, M., Galisteo-Gonzalez, F., and Hidalgo-Alvarez, R., J. Phys.: Condens. Matter., 2003, vol. 15, p. 3475.
Quesada-Perez, M., Martin-Molina, A., and Hidalgo-Alvarez, R., Langmuir, 2005, vol. 21, p. 9231.
Martin-Molina, A., Quesada-Perez, M., and Hidalgo-Alvarez, R., J. Phys. Chem. B, vol. 110, p. 1326.
Malani, A., Ayappa, K.G., and Murad, S., Chem. Phys. Lett., 2006, vol. 431, p. 88.
Hou, Ch.-H., Taboada-Serrano, P., Yiacoumi, S., and Tsouris, C., J. Chem. Phys., 2008, vol. 128, p. 044705.
Tang, Y.W., Chan, K.Y., and Szalai, I., J. Phys. Chem. B, vol. 108, p. 18204.
Carrillo-Tripp, M., Saint-Martin, H., and Ortega-Blake, I., Phys. Rev. Lett., 2004, vol. 93, p. 168104.
Khill, T., Statisticheskaya mekhanika (Statistical Mechanics), Moscow: Inostr. Lit., 1960.
Binder, K. and Kheerman, D.V., Modelirovanie metodom Monte-Karlo v statisticheskoi fizike (Modelling by the Monte Carlo Method in Statistical Physics), Moscow: Nauka. Fizmatlit, 1995.
Yashonath, S., J. Chem. Phys., 2010, vol. 133, p. 114504.
Beladjine, S., Amrani, M., Zanoun, A., Belaidi, A., and Vergoten, G., Comput. Theor. Chem., 2011, vol. 977, p. 97.
Varghese, A., Vemparala, S., and Rajesh, R., J. Chem. Phys., 2011, vol. 135, p. 154902.
Li, W. and Mu, Yu., J. Chem. Phys., 2011, vol. 135, p. 134502.
Longinotti, M.P., Carignano, M.A., Szleifer, I., and Corti, H.R., J. Chem. Phys., 2011, vol. 134, p. 244510.
Reif, M.M. and Hunenberger, Ph.H., J. Chem. Phys., 2011, vol. 134, p. 144104.
Murad, S., J. Chem. Phys., 2011, vol. 134, p. 114504.
Molina, J.J., Lectez, S., Tazi, S., and Jean-Francois, M.S., J. Chem. Phys., 2011, vol. 134, p. 014511.
Feng, H., Zhou, J., Lu, X., and Fichthorn, K.A., J. Chem. Phys., 2010, vol. 133, p. 061103.
Sala, J., Guardia, E., and Marti, J., J. Chem. Phys., 2010, vol. 132, p. 214505.
Rescic, J. and Linse, P., J. Chem. Phys., 2008, vol. 129, p. 114505.
Dyer, P.J., Docherty, H., and Cummings, P.T., J. Chem. Phys., 2008, vol. 129, p. 024508.
Duvail, M., Souaille, M., Spezia, R., and Cartailler, Th., J. Chem. Phys., 2007, vol. 127, p. 034503.
Celebi, N., Angyan, J., Dehez, F., Millot, C., and Chipot, C., J. Chem. Phys., 2000, vol. 112, p. 2709.
Dehez, F., Soetens, J.C., Chipot, C., Angyan, J., and Millot, C., J. Phys. Chem. A, 2000, vol. 104, p. 1293.
Dehez, F., Chipot, C., Millot, C., and Angyan, J.G., Chem. Phys. Lett., 2001, vol. 338, p. 180.
Shevkunov, S.V., Russ. J. Phys. Chem., 2004, vol. 78, p. 383.
Shevkunov, S.V., Colloid J., 2004, vol. 66, p. 216.
Shevkunov, S.V., Russ. J. Electrochem., 2013, vol. 49, p. 228.
Shevkunov, S.V., Russ. J. Electrochem., 2013, vol. 49, p. 238.
Shevkunov, S.V., Colloid J., 2009, vol. 71, p. 406.
Shevkunov, S.V., Russ. J. Phys. Chem. A, 2009, vol. 83, p. 972.
Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R.W., and Klein, M.L., J. Chem. Phys., 1983, vol. 79, p. 926.
Stillinger, F.H. and Rahman, A., J. Chem. Phys., 1974, vol. 60, p. 1545.
Shevkunov, S.V., J. Adv. Chem. Phys., 2003, vol. 2, p. 109.
Shevkunov, S.V., Russ. J. Phys. Chem. A, 2011, vol. 85, p. 1584.
Shevkunov, S.V., Khim. Fiz., 1983, no. 10, p. 1416.
Shevkunov, S.V., Kolloidn. Zh., 1983, vol. 45, p. 1019.
Shevkunov, S.V., Martsinovskii, A.A., and Vorontsov-Vel’yaminov, P.N., Teplofiz. Vys. Temp., 1988, vol. 26, p. 246.
Shevkunov, S.V., Martsinovski, A.A., and Vorontsov-Velyaminov, P.N., Mol. Simul., 1990, vol. 5, p. 119.
Shevkunov, S.V., Lukyanov, S.I., Leyssale, J.-M., and Millot, Cl., Chem. Phys., 2005, vol. 310, p. 97.
Shevkunov, S.V., Colloid J., 2005, vol. 67, p. 509.
Lukyanov, S.I., Zidi, Z.S., and Shevkunov, S.V., J. Mol. Struct.: THEOCHEM, 2005, vol. 725, p. 191.
Lukyanov, S.I., Zidi, Z.S., and Shevkunov, S.V., Chem. Phys., 2007, vol. 332, p. 188.
Lukyanov, S.I., Zidi, Z.S., and Shevkunov, S.V., Fluid Phase Equilib., 2005, vol. 233, p. 34.
Shevkunov, S.V., J. Exp. Theor. Phys., 2009, vol. 108, p. 447.
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Original Russian Text © S.V. Shevkunov, 2014, published in Elektrokhimiya, 2014, Vol. 50, No. 12, pp. 1250–1259.
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Shevkunov, S.V. The hydrate shell of a Cl− Ion in a planar nanopore, structure. Russ J Electrochem 50, 1118–1126 (2014). https://doi.org/10.1134/S1023193514120088
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DOI: https://doi.org/10.1134/S1023193514120088