Hydration of ions under confinement

Molecular Simulation

Volumn 36, Issue 7-8, 2010, Pages 579-589

  Malani, Ateeque ^a,c   Murad, Sohail ^b   Ayappa, K G ^a  

^a INDIAN INSTITUTE OF SCIENCE   (India)

^b University of Illinois at Chicago   (United States)

^c University of Massachusetts   (United States)

Author keywords

confinement ion hydration; graphite; molecular dynamics

Indexed keywords

AQUEOUS ENVIRONMENT; BULK-LIKE; CONFINED WATER; CONFINEMENT ION-HYDRATION; DEGREE OF CONFINEMENT; FIRST HYDRATION SHELL; HYDRATION NUMBER; HYDRATION SHELL; MOLECULAR DYNAMICS SIMULATIONS; NACL SOLUTION; OXYGEN DENSITY; PORE WIDTH; SALT CONCENTRATION; STRUCTURAL SIGNATURES; WATER DENSITY;

GRAPHITE; IONS; MOLECULAR DYNAMICS; OXYGEN; SODIUM CHLORIDE; TWO DIMENSIONAL;

HYDRATION;

EID: 77955449668     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927021003752895     Document Type: Article

References (32)

1. S. Murad, Molecular dynamics simulations of osmosis and reverse osmosis in solutions, Adsorption 2 (1996), pp. 95-101.
2. J. Dzubiella, R.J. Allen, and J.P. Hansen, Electric field-controlled water permeation coupled to ion transport through a nanopore, J. Chem. Phys. 120 (2004), p. 5001.
3. I. Vlassiouk, S. Smirnov, and Z. Siwy, Ionic selectivity of single nanochannels, Nano Lett. 8 (2008), p. 1978.
4. Q. Shao, L. Huang, J. Zhou, L. Lu, L. Zhang, X. Lu, S. Jiang, K.E. Gubbins, and W. Shen, Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes, Phys. Chem. Chem. Phys. 10 (2008), pp. 1896-1906.
5. S. Koneshan, J.C. Rasaiah, R.M. Lynden-Bell, and S.H. Lee, Solvent structure, dynamics, and ion mobility in aqueous solutions at 258C, J. Phys. Chem. B 102 (1998), pp. 4193-4204.
6. A. Chandra, Effects of ion atmosphere on hydrogen-bond dynamics in aqueous electrolyte solutions, Phys. Rev. Lett. 85 (2000), pp. 768-771.
7. S. Chowdhuri and A. Chandra, Molecular dynamics simulations of aqueous NaCl and KCl solutions: Effects of ion concentration on the single-particle, pair, and collective dynamical properties of ions and water molecules, J. Chem. Phys. 115 (2001), pp. 3732-3741.
8. H.J. Bakker, Structural dynamics of aqueous salt solutions, Chem. Rev. 108 (2008), pp. 1456-1473.
9. D. Nicholson and N. Quirke, Ion pairing in confined electrolytes, Mol. Sim. 29 (2003), pp. 287-290.
10. H.T. Davis, H.S. White, and L. Zhang, Simulations of solvent effects on confined electrolytes, J. Chem. Phys. 98 (1993), pp. 5793-5799.
11. Y.K.W. Tang, I. Szalai, and K.Y. Chan, Diffusivity and conductivity of a primitive model electrolyte in a nanopore, Mol. Phys. 99 (2001), pp. 309-314.
12. A. Malani, K.G. Ayappa, and S. Murad, Effect of confinement on the hydration and solubility of NaCl in water, Chem. Phys. Lett. 431 (2006), pp. 88-93.
13. R.M. Pashley and J.N. Israelachvili, Molecular layering of water in thin films between mica surfaces and its relation to hydration forces, J. Colloid Interface Sci. 101 (1984), pp. 511-523.
14. E.S. Boek, P.V. Coveney, and N.T. Skipper, Monte Carlo molecular modeling studies of hydrated Li-, Na-and K-smectites: Understanding the role of potassium as a clay swelling inhibitor, J. Am. Chem. Soc. 117 (1995), pp. 12608-12617.
15. D.A. Young and D.E. Smith, Simulations of clay mineral swelling and hydration: Dependence upon interlayer ion size and charge, J. Phys. Chem. B 104 (2000), pp. 9163-9170.
16. A. Malani and K.G. Ayappa, Adsorption isotherm of water on mica: Redistribution and film growth, J. Phys. Chem. B 113 (2009), pp. 1058-1067.
17. A. Malani, K.G. Ayappa, and S. Murad, Influence of hydrophilic surface specificity on the structural properties of confined water, J. Phys. Chem. B 113(42) (2009), pp. 13825-13839.
18. H.J.C. Berendsen, J.R. Grigera, and T.P. Straatsma, The missing term in effective pair potentials, J. Phys. Chem. 91 (1987), pp. 6269-6271.
19. J.C. Liu and P.A. Monson, Does water condense in carbon pores? Langmuir 12 (2005), pp. 10219-10225.
20. R.H. Perry, D.W. Green, J.O. Maloney, Perry's Chemical Engineers Handbook, McGraw-Hill, New York, USA, 1997.
21. S. Pal, G. Vishal, K.S. Gandhi, and K.G. Ayappa, Ion exchange in reverse micelles, Langmuir 21 (2005), pp. 767-778.
22. T. Werder, J.H. Walther, R.L. Jaffe, T. Halicioglu, and P. Koumoutsakos, On the water-carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes, J. Phys. Chem. B 107 (2003), pp. 1345-1352.
23. H.C. Andersen, Rattle: A "velocity" version of the shake algorithm for molecular dynamics calculations, J. Compt. Phys. 52 (1983), pp. 24-34.
24. M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids, Oxford University Press, New York, USA, 1987.
25. J.M. Haile, Molecular Dynamics Simulation, John Wiley & Sons, Inc., New York, USA, 1992.
26. G.W. Neilson and J.E. Enderby, Chapter 7. Neutron and X-ray diffraction studies of concentrated aqueous electrolyte solutions, Annu. Rep. Prog. Chem., Sect. C: Phys. Chem. 76 (1979), pp. 185-220.
27. S. Cummings, J.E. Enderby, G.W. Neilson, J.R. Newsome, R.A. Howe, W.S. Howells, and A.K. Soper, Chloride ions in aqueous solutions, Nature 287 (1980), pp. 714-716.
28. J.R. Newsome, G.W. Neilson, and J.E. Enderby, Lithium ions in aqueous solution, J. Phys. C: Solid State Phys. 13 (1980), pp. L923-L926.
29. J.E. Enderby and G.W. Neilson, The structure of electrolyte solutions, Rep. Prog. Phys. 44 (1981), pp. 593-653.
30. J. Chandrasekhar, D.C. Spellmeyer, and W.L. Jorgensen, Energy component analysis for dilute aqueous solutions of Li+, Na+, F2, and C12 ions, J. Am. Chem. Soc. 106 (1984), pp. 903-910.
31. E. Sanz and C. Vega, Solubility of KF and NaCl in water by molecular simulation, J. Chem. Phys. 126 (2007), p. 014507.
32. A. Striolo, A.A. Chialvo, P.T. Cummings, and K.E. Gubbins, Water adsorption in carbon-slit nanopores, Langmuir 19 (2003), pp. 8583-8591.