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Water vapor nucleation on ion pairs under the conditions of a planar nanopore

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Abstract

Computer simulation has been employed to study the effect of a confined space of a planar model pore with structureless hydrophobic walls on the hydration of Na+Cl– ion pairs in water vapor at room temperature. A detailed many-body model of intermolecular interactions has been used. The model has been calibrated relative to experimental data on the free energy and enthalpy of the initial reactions of water molecule attachment to ions and the results of quantum-chemical calculations of the geometry and energy of Na+Cl– (H2O) N clusters in stable configurations, as well as spectroscopic data on Na+Cl– dimer vibration frequencies. The free energy and work of hydration, as well as the adsorption curve, have been calculated from the first principles by the bicanonical statistical ensemble method. The dependence of hydration shell size on interionic distance has been calculated by the method of compensation potential. The transition between the states of a contact (CIP) and a solvent-separated ion pair (SSIP) has been reproduced under the conditions of a nanopore. The influence of the pore increases with the hydration shell size and leads to the stabilization of the SSIP states, which are only conditionally stable in bulk water vapor.

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References

  1. Belch, A.C., Berkowitz, M., and McCammon, J.A., J. Am. Chem. Soc., 1986, vol. 108, p. 1755.

    Article  CAS  Google Scholar 

  2. Das, A.K., Madhusoodanan, M., and Tembe, B.L., J. Phys. Chem. A, 1997, vol. 101, p. 2862.

    Article  CAS  Google Scholar 

  3. Karim, O.A. and McCammon, J.A., J. Am. Chem. Soc., 1986, vol. 108, p. 1762.

    Article  CAS  Google Scholar 

  4. Rey, R. and Guardia, E., J. Phys. Chem., 1992, vol. 96, p. 4712.

    Article  CAS  Google Scholar 

  5. Smith, D.E. and Dang, L.X., J. Chem. Phys., 1994, vol. 100, p. 3757.

    Article  CAS  Google Scholar 

  6. Karim, O.A. and McCammon, J.A., Chem. Phys. Lett., 1986, vol. 132, p. 219.

    Article  CAS  Google Scholar 

  7. Molina, J.J., Lectez, S., Tazi, S., Salanne, M., Dufreche, J.-F., Roques, J., Simoni, E., Madden, P.A., and Turq, P., J. Chem. Phys., 2011, vol. 134, p. 014511.

    Article  Google Scholar 

  8. Dang, L.X., Rice, J.E., Caldwell, J., and Kollman, P.A., J. Am. Chem. Soc., 1991, vol. 113, p. 2481.

    Article  CAS  Google Scholar 

  9. Yonetani, Y., J. Chem. Phys., 2015, vol. 143, p. 044506.

    Article  Google Scholar 

  10. Fennell, C.J., Bizjak, A., Vlachy, V., and Dill, K.A., J. Phys. Chem. B, 2009, vol. 113, p. 6782.

    Article  CAS  Google Scholar 

  11. Zhang, Q., Zhang, R., Zhao, Y., Li, H., Gao, Y.Q., and Zhuang, W., J. Chem. Phys., 2014, vol. 140, p. 184504.

    Article  Google Scholar 

  12. Geissler, P.L., Dellago, C., and Chandler, D., J. Phys. Chem. B, 1999, vol. 103, p. 3706.

    Article  CAS  Google Scholar 

  13. Gu, B., Zhang, F.S., Wang, Z.P., and Zhou, H.Y., J. Chem. Phys., 2008, vol. 129, p. 184505.

    Article  CAS  Google Scholar 

  14. Beladjine, A.M., Zanoun, A., Belaidi, A., and Vergoten, G., Comput. Theor. Chem., 2011, vol. 977, p. 97.

    Article  CAS  Google Scholar 

  15. Corradini, D., Gallo, P., and Rovere, M., J. Chem. Phys., 2008, vol. 128, p. 244508.

    Article  CAS  Google Scholar 

  16. Borah, B.J. and Yashonath, S., J. Chem. Phys., 2010, vol. 133, p. 114504.

    Article  Google Scholar 

  17. Odinokov, A.V., Basilevsky, M.V., and Nikitina, E.A., J. Chem. Phys., 2011, vol. 135, p. 144503.

    Article  CAS  Google Scholar 

  18. Timko, J., Bucher, D., and Kuyucak, S., J. Chem. Phys., 2010, vol. 132, p. 114510.

    Article  Google Scholar 

  19. Li, W. and Mu, Y., J. Chem. Phys., 2011, vol. 135, p. 134502.

    Article  Google Scholar 

  20. Longinotti, M.P., Carignano, M.A., Szleifer, I., and Corti, H.R., J. Chem. Phys., 2011, vol. 134, p. 244510.

    Article  Google Scholar 

  21. Feng, H., Zhou, J., Lu, X., and Fichthorn, K.A., J. Chem. Phys., 2010, vol. 133, p. 061103.

    Article  Google Scholar 

  22. Wynveen, A. and Bresme, F., J. Chem. Phys., 2010, vol. 133, p. 144706.

    Article  Google Scholar 

  23. Murad, S., J. Chem. Phys., 2011, vol. 134, p. 114504.

    Article  Google Scholar 

  24. Winkel, K., Seidl, M., Loerting, T., Bove, L.E., Imberti, S., Molinero, V., Bruni, F., Mancinelli, R., and Ricci, M.A., J. Chem. Phys., 2011, vol. 134, p. 024515.

    Article  CAS  Google Scholar 

  25. Sala, J., Guàrdia, E., and Martía, J., J. Chem. Phys., 2010, vol. 132, p. 214505.

    Article  CAS  Google Scholar 

  26. Kopanichuk, I.V., Vanin, A.A., and Brodskaya, E.N., Colloid J., 2015, vol. 77, p. 622.

    Article  CAS  Google Scholar 

  27. Sizova, A.A., Sizov, V.V., and Brodskaya, E.N., Colloid J., 2015, vol. 77, p. 82.

    Article  CAS  Google Scholar 

  28. Kartamysh, S.V., Perfil’ev, A.V., Yudakov, A.A., and Sukhoverkhov, S.V., Izv. Samarsk. Nauchn. Tsentra Ross. Akad. Nauk, 2010, vol. 12, no. 1, p. 1226.

    Google Scholar 

  29. Eremina, A.O., Golovina, V.V., Ugai, M.Yu., and Rudkovskii, A.V., Usp. Sovrem. Estestvoznaniya, 2005, no. 8, p. 29.

    Google Scholar 

  30. Shapkin, N.P., Maiorov, V.I., Leont’ev, L.B., Shkuratov, A.L., Shapkina, V.Ya., and Khal’chenko, I.G., Colloid J., 2014, vol. 76, p. 746.

    Article  CAS  Google Scholar 

  31. Ivlev, L.S., Zhukov, V.M., Kudryashov, V.I., and Mikhailov, E.F., Opt. Atmos. Okeana, 1993, vol. 6, p. 1249.

    Google Scholar 

  32. Mikhailov, E.F., Vlasenko, S.S., Kramer, L., and Niessner, R., J. Aerosol Sci., 2001, vol. 32, p. 697.

    Article  CAS  Google Scholar 

  33. Dovgalyuk, Yu.A. and Ivlev, L.S., Fizika vodnykh i drugikh atmosfernykh aerozolei (Physics of Aqueous and Other Atmospheric Aerosols), St. Petersburg St. Peterb. Gos. Univ., 1998.

    Google Scholar 

  34. Kim, N.S., Shevchuk, E.A., Shilin, A.G., and Shkodkin, A.G., Abstracts of Papers, Vsesoyuz. konf. “Aktivnye vozdeistviya na gidrometeorologicheskie protsessy” (All-Russia Conf. “Efficient Action on Hydrometeorological Processes”), St. Petersburg: Gidrometeoizdat, 1995, part 2, p. 226.

    Google Scholar 

  35. Kortsenshteyn, N.M., Lebedeva, L.N., Petrov, L.V., and Samuilov, E.V., Colloid J., 2015, vol. 77, p. 165.

    Article  CAS  Google Scholar 

  36. Biesheuvel, P.M., Fu, Y., and Bazant, M.Z., Russ. J. Electrochem., 2012, vol. 48, p. 580.

    Article  CAS  Google Scholar 

  37. Shannon, M.A., Bohn, P.W., Elimelech, M., Georgiadis, J.G., Marinas, B.J., and Mayes, A.M., Nature (London), 2008, vol. 452, p. 301.

    Article  CAS  Google Scholar 

  38. Wang, H.J., Xi, X.K., Kleinhammes, A., and Wu, Y., Science (Washington, D.C.), 2008, vol. 322, p. 80.

    Article  CAS  Google Scholar 

  39. Shevkunov, S.V., JETP, 2009, vol. 108, p. 447.

    Article  CAS  Google Scholar 

  40. Hill, T.L., Statistical Mechanics. Principles and Selected Applications, New York McGraw-Hill, 1956.

    Google Scholar 

  41. Shevkunov, S.V., Lukyanov, S.I., Leyssale, J.-M., and Millot, Cl., Chem. Phys., 2005, vol. 310, p. 97.

    Article  CAS  Google Scholar 

  42. Shevkunov, S.V., Colloid J., 2014, vol. 76, p. 753.

    Article  CAS  Google Scholar 

  43. Shevkunov, S.V., Colloid J., 2010, vol. 72, p. 93.

    Article  CAS  Google Scholar 

  44. Shevkunov, S.V., Russ. J. Electrochem., 2013, vol. 49, p. 228.

    Article  CAS  Google Scholar 

  45. Arshadi, M., Yamdagni, R., and Kebarle, P., J. Phys. Chem., 1970, vol. 74, p. 1466.

    Article  Google Scholar 

  46. Hiroaka, K., Mizuse, S., and Yamade, S., J. Phys. Chem., 1988, vol. 92, p. 3943.

    Article  Google Scholar 

  47. Olleta, A.C., Lee, H.M., and Kim, K.S., J. Chem. Phys., 2006, vol. 124, p. 024321.

    Article  Google Scholar 

  48. Radtsig, A.A. and Smirnov, B.M., Spravochnik po atomnoi i molekulyarnoi fizike (Handbook of Atomic and Molecular Physics), Moscow Atomizdat, 1980.

    Google Scholar 

  49. Shevkunov, S.V., Kolloidn. Zh., 1983, vol. 45, p. 1019.

    Google Scholar 

  50. Shevkunov, S.V., Colloid J., 2005, vol. 67, p. 497.

    Article  CAS  Google Scholar 

  51. Lukyanov, S.I., Zidi, Z.S., and Shevkunov, S.V., Chem. Phys., 2007, vol. 332, p. 188.

    Article  CAS  Google Scholar 

  52. Lukyanov, S.I., Zidi, Z.S., and Shevkunov, S.V., Fluid Phase Equilib., 2005, vol. 233, p. 34.

    Article  CAS  Google Scholar 

  53. Shevkunov, S.V., Russ. J. Phys. Chem. A, 2011, vol. 85, p. 1584.

    Article  CAS  Google Scholar 

  54. Shevkunov, S.V., Russ. J. Electrochem., 2014, vol. 50, p. 1127.

    Article  CAS  Google Scholar 

  55. Shevkunov, S.V., Colloid J., 2016, vol. 78, p. 137.

    Article  CAS  Google Scholar 

  56. Shevkunov, S.V., Colloid J., 2004, vol. 66, p. 216.

    Article  CAS  Google Scholar 

  57. Shevkunov, S.V., Colloid J., 2004, vol. 66, p. 495.

    Article  CAS  Google Scholar 

  58. Shevkunov, S.V., Colloid J., 2004, vol. 66, p. 506.

    Article  CAS  Google Scholar 

  59. Shevkunov, S.V., High Energy Chem., 2008, vol. 42, p. 205.

    Article  CAS  Google Scholar 

  60. Shevkunov, S.V., Colloid J., 2008, vol. 70, p. 630.

    Article  CAS  Google Scholar 

  61. Shevkunov, S.V., Colloid J., 2010, vol. 72, p. 107.

    Article  CAS  Google Scholar 

  62. Shevkunov, S.V., Colloid J., 2011, vol. 73, p. 135.

    Article  CAS  Google Scholar 

  63. Shevkunov, S.V., Colloid J., 2015, vol. 77, p. 359.

    Article  CAS  Google Scholar 

  64. Shevkunov, S.V., Khim. Fiz., 2003, vol. 22, no. 1, p. 90.

    CAS  Google Scholar 

  65. Shevkunov, S.V., Russ. J. Gen. Chem., 2004, vol. 74, p. 1471.

    Article  CAS  Google Scholar 

  66. Shevkunov, S.V., Russ. J. Phys. Chem. A, 2004, vol. 78, p. 1590.

    Google Scholar 

  67. Shevkunov, S.V., Russ. J. Phys. Chem. A, 2009, vol. 83, p. 972.

    Article  CAS  Google Scholar 

  68. Shevkunov, S.V., Colloid J., 2009, vol. 71, p. 406.

    Article  CAS  Google Scholar 

  69. Shevkunov, S.V., Colloid J., 2011, vol. 73, p. 275.

    Article  CAS  Google Scholar 

  70. Shevkunov, S.V., High Temp., 2012, vol. 50, p. 255.

    Article  CAS  Google Scholar 

  71. Shevkunov, S.V., JETP, 2009, vol. 108, p. 447.

    Article  CAS  Google Scholar 

  72. Shevkunov, S.V., JETP, 2009, vol. 109, p. 237.

    Article  CAS  Google Scholar 

  73. Shevkunov, S.V., Dokl. Akad. Nauk, 2010, vol. 433, p. 761.

    Google Scholar 

  74. Shevkunov, S.V., Colloid J., 2006, vol. 68, p. 632.

    Article  CAS  Google Scholar 

  75. Shevkunov, S.V., Colloid J., 2006, vol. 68, p. 357.

    Article  CAS  Google Scholar 

  76. Shevkunov, S.V., Colloid J., 2007, vol. 69, p. 360.

    Article  CAS  Google Scholar 

  77. Shevkunov, S.V., Colloid J., 2007, vol. 69, p. 409.

    Google Scholar 

  78. Shevkunov, S.V., Colloid J., 2014, vol. 76, p. 490.

    Article  CAS  Google Scholar 

  79. Shevkunov, S.V., Russ. J. Phys. Chem. A, 2014, vol. 88, p. 1744.

    Article  CAS  Google Scholar 

  80. Shevkunov, S.V., Russ. J. Electrochem., 2014, vol. 50, p. 1118.

    Article  CAS  Google Scholar 

  81. Shevkunov, S.V., Colloid J., 2016, vol. 78, p. 121.

    Article  CAS  Google Scholar 

  82. Shevkunov, S.V., JETP Lett., 2002, vol. 76, p. 700.

    Article  CAS  Google Scholar 

  83. Shevkunov, S.V., High Energy Chem., 2005, vol. 39, p. 351.

    Article  CAS  Google Scholar 

  84. Shevkunov, S.V., Comput. Math. Math. Phys., 2005, vol. 45, p. 2196.

    Google Scholar 

  85. Shevkunov, S.V., High Energy Chem., 2009, vol. 43, p. 341.

    Article  CAS  Google Scholar 

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  1. Peter the Great St. Petersburg Polytechnical University, Politekhnicheskaya ul. 29, St. Petersburg, 195251, Russia

    S. V. Shevkunov

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  1. S. V. Shevkunov
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Original Russian Text © S.V. Shevkunov, 2016, published in Kolloidnyi Zhurnal, 2016, Vol. 78, No. 4, pp. 509–519.

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Shevkunov, S.V. Water vapor nucleation on ion pairs under the conditions of a planar nanopore. Colloid J 78, 542–552 (2016). https://doi.org/10.1134/S1061933X16040177

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