Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
   
 
 
 
Previous Article
Local structures of fluid with discrete spherical potential: Theory and grand canonical ensemble Monte Carlo simulation
Grand canonical Monte Carlo simulation and theoretical calculations based on Ornstein–Zernike (OZ) integral equation and third  order+second  order perturbation density funct...
Next Article
A comparison between different semiclassical approximations for optical response functions in nonpolar liquid solution. II. The signature of excited state dynamics on two-dimensional spectra
Optical response functions are known to reflect quantum dynamics in a superposition state and as such, lack a well-defined classical limit. In a previous paper we considered the importance of accounti...

The effect of salt on the melting of ice: A molecular dynamics simulation study

J. Chem. Phys. 129, 124504 (2008); doi:10.1063/1.2979247

Published 25 September 2008

You are not logged in to this journal. Log in

Jun Soo Kim and Arun Yethiraj
Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, Wisconsin 53706, USA
The effect of added salt (NaCl) on the melting of ice is studied using molecular dynamics simulations. The equilibrium freezing point depression observed in the simulations is in good agreement with experimental data. The kinetic aspects of melting are investigated in terms of the exchange of water molecules between ice and the liquid phase. The ice/liquid equilibrium is a highly dynamic process with frequent exchange of water molecules between ice and the liquid phase. The balance is disturbed when ice melts and the melting proceeds in two stages; the inhibition of the association of water molecules to the ice surface at short times, followed by the increased dissociation of water molecules from the ice surface at longer times. We also find that Cl− ions penetrate more deeply into the interfacial region than Na+ ions during melting. This study provides an understanding of the kinetic aspects of melting that could be useful in other processes such as the inhibition of ice growth by antifreeze proteins. ©2008 American Institute of Physics
History: Received 9 June 2008; accepted 15 August 2008; published 25 September 2008
Permalink: http://link.aip.org/link/?JCPSA6/129/124504/1
BUY THIS ARTICLE   (US$28)
Download HTML Download Sectioned HTML Download PDF (1985 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 64.70.dj
    Melting of specific substances
  • 82.30.Nr
    Association, addition, insertion, cluster formation (chemical reactions)
  • 82.65.+r
    Surface and interface chemistry; heterogeneous catalysis at surfaces
  • 82.30.Lp
    Decomposition chemical reactions (pyrolysis, dissociation, and fragmentation)
  • 61.20.Ja
    Computer simulation of liquid structure
  • YEAR: 2008

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (45)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. H. R. Pruppacher and J. D. Klett, Microphysics of Clouds and Precipitation (Reidel, Hingham, MA, 1978).
  2. V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, New York, 1999).
  3. Cryobiology, edited by H. T. Meryman (Academic, London, 1966).
  4. F. Franks, Water, a Comprehensive Treatise (Plenum, New York, 1982), Vol. 7, Chap. 3, pp. 215–338.
  5. F. Franks, Biophysics and Biochemistry at Low Temperatures (Cambridge University Press, Cambridge, England, 1985).
  6. A. L. DeVries and D. E. Wohlshlag, Science 163, 1073 (1969).
  7. Y. Yeh and R. E. Feeney, Chem. Rev. (Washington, D.C.) 96, 601 (1996).
  8. I. N. Levine, Physical Chemistry, 3rd ed. (McGraw-Hill, New York, 1988).
  9. V. I. Khvorostyanov and J. A. Curry, J. Phys. Chem. A 108, 11073 (2004).
  10. J. G. Kirkwood and I. Oppenheim, Chemical Thermodynamics (McGraw-Hill, New York, 1961).
  11. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
  12. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
  13. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000).
  14. H. Nada and J. P. van der Eerden, J. Chem. Phys. 118, 7401 (2003).
  15. C. Vega, E. Sanz, and J. L. F. Abascal, J. Chem. Phys. 122, 114507 (2005).
  16. R. G. Fernández, J. L. F. Abascal, and C. Vega, J. Chem. Phys. 124, 144506 (2006).
  17. J. L. F. Abascal, R. G. Fernández, C. Vega, and M. A. Carignano, J. Chem. Phys. 125, 166101 (2006).
  18. O. A. Karim and A. D. J. Haymet, J. Chem. Phys. 89, 6889 (1988).
  19. M. Matsumoto, S. Saito, and I. Ohmine, Nature (London) 416, 409 (2002).
  20. H. Nada and Y. Furukawa, Jpn. J. Appl. Phys., Part 1 34, 583 (1995).
  21. H. Nada, J. P. van der Eerden, and Y. Furukawa, J. Cryst. Growth 266, 297 (2004).
  22. H. Nada and Y. Furukawa, J. Cryst. Growth 283, 242 (2005).
  23. M. A. Carignano, P. B. Shepson, and I. Szleifer, Mol. Phys. 103, 2957 (2005).
  24. A. D. J. Haymet, T. Bryk, and E. J. Smith, Ionic Soft Matter: Modern Trends in Theory and Applications, NATO Advanced Research Workshop (Springer, The Netherlands, 2005), pp. 333–359.
  25. E. J. Smith, T. Bryk, and A. D. J. Haymet, J. Chem. Phys. 123, 034706 (2005).
  26. L. Vrbka and P. Jungwirth, Phys. Rev. Lett. 95, 148501 (2005).
  27. L. Vrbka and P. Jungwirth, J. Mol. Liq. 134, 64 (2007).
  28. M. A. Carignano, E. Baskaran, P. B. Shepson, and I. Szleifer, Ann. Glaciol. 44, 113 (2006).
  29. M. A. Carignano, P. B. Shepson, and I. Szleifer, Chem. Phys. Lett. 436, 99 (2007).
  30. P. R. ten Wolde, M. J. Ruiz-Montero, and D. Frenkel, J. Chem. Phys. 104, 9932 (1996).
  31. C. Desgranges and J. Delhommelle, J. Am. Chem. Soc. 128, 10368 (2006).
  32. J. Åqvist, J. Phys. Chem. 94, 8021 (1990).
  33. J. Chandrasekhar, D. C. Spellmeyer, and W. L. Jorgensen, J. Am. Chem. Soc. 106, 903 (1984).
  34. J. S. Kim and A. Yethiraj, J. Phys. Chem. B 112, 1729 (2008).
  35. P. Jungwirth and D. J. Tobias, Chem. Rev. (Washington, D.C.) 106, 1259 (2006).
  36. E. Lindahl, B. Hess, and D. van der Spoel, J. Mol. Model. 7, 306 (2001).
  37. D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark, and H. J. C. Berendsen, J. Comput. Chem. 26, 1701 (2005).
  38. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys. 81, 3684 (1984).
  39. S. Miyamoto and P. A. Kollman, J. Comput. Chem. 13, 952 (1992).
  40. T. Darden, D. York, and L. Pedersen, J. Chem. Phys. 98, 10089 (1993).
  41. U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. 103, 8577 (1995).
  42. J. A. Hayward and J. R. Reimers, J. Chem. Phys. 106, 1518 (1997).
  43. A. Rahman and F. H. Stillinger, J. Chem. Phys. 57, 4009 (1972).
  44. G. T. Barkema and J. de Boer, J. Chem. Phys. 99, 2059 (1993).
  45. R. W. Potter II, M. A. Clynne, and D. L. Brown, Econ. Geol. 73, 284 (1978).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics