A ion solubility in ice: Calculation of potentially favorable positions of CI- and Na+ ions in the SPC/E model of ice 1 h

Molecular Simulation

Volumn 30, Issue 13-15, 2004, Pages 827-830

  Smith, E J ^a   Haymet, A D J ^a,b  

^a University of Houston   (United States)

^b CSIRO   (Australia)

Author keywords

CI ions; Ion solubility; Na+ ions; SPC E model

Indexed keywords

CHLORINE; COMPUTER SIMULATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; NEGATIVE IONS; POLARIZATION; SOLUBILITY; WATER;

CL- IONS; ION SOLUBILITY; NA+ IONS; SPC/E MODEL;

ICE;

EID: 11144249320     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020410001709325     Document Type: Conference Paper

References (12)

1. Gay, S.C., Smith, E.J. and Haymet, A.D.J. (2002) "Dynamics of melting and stability of ice 1 h: Molecular-dynamics simulations of the SPC/E model of water", J. Chem. Phys. 116(20), 8876-8880.
2. Workman, E.J. and Reynolds, S.E. (1950) "Electrical phenomena occurring during freezing of dilute aqueous solutions, and their possible relationship to thunderstorm activity", Phys. Rev. 78, 254-259.
3. Berendsen, H.J.C., Grigera, J.R. and Straatsma, T.P. (1987) "The missing term in effective pair potentials", J. Phys. Chem. 91(24), 6269-6271.
4. Berendsen, H.J.C., Potsma, J.P.M., van Gunsteren, W.F. and Hermans, J. (1981) In: Pullman, B., ed., Intermolecular Forces (Reidel, Dordrecht).
5. Mountain, R.D. and Wallqvist, A. (1996) "Collection of results for the SPC/E water model", NIST Report, p. 15.
6. Smith, D.E. and Dang, L.X. (1994) "Computer simulations of NaCl association in polarizable water", J. Chem. Phys. 100(5), 3757-3766.
7. Pyper, N.C., Pike, C.G. and Edwards, P.P. (1992) "The polarizabilities of species present in ionic solutions", Mol. Phys. 76(2), 353-372.
8. Arshadi, M., Yamdagni, R. and Kebarle, P. (1970) "Hydration of the halide negative ions in the gas phase. II. Comparison of hydration energies for the alkali positive and halide negative ions", J. Phys. Chem. 74(7), 1475-1482.
9. n", J. Phys. Chem. 74(7), 1466-1474.
10. Hayward, J.A. and Haymet, A.D.J. (2001) "The ice/water interface: molecular dynamics simulations of the basal, prism and 2021 interfaces", J. Chem. Phys. 114, 3713.
11. Karim, O.A. and Haymet, A.D.J. (1988) "The ice/water interface: molecular dynamics simulations study", J. Chem. Phys. 89, 6889-6896.
12. Bryk, T. and Haymet, A.D.J. (2002) "Ice 1h/Water interface of the SPC/E Model: Molecular dynamics simulations of the equilibrium basal and prism interfaces", J. Chem. Phys. 117, 10258-10268.