On the structure and dynamic properties of aqueous solutions: Molecular dynamics simulation of CL- and CL2- in water

Molecular Simulation

Volumn 17, Issue 2, 1996, Pages 83-94

  Guardia E ^a   Padro J A ^b  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Aqueous solutions; Chlorine ions; Molecular dynamics

Indexed keywords

EID: 1842610662     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927029608024098     Document Type: Article

References (26)

1. A. Walqvist, P. Ahlström and G. Karlström, "A new intermolecular energy calculation scheme: Applications to potential surface and liquid properties of water", J. Phys. Chem., 94, 1649 (1990).
2. M. Sprik, M. L. Klein and K. Watanabe, "Solvent polarization and hydration of the chlorine anion", J. Phys. Chem., 94, 6483 (1990).
3. S. B. Zhu, S. Singh and G. W. Robinson, "A new flexible/polarizable water model", J. Chem. Phys., 95, 2791 (1991).
4. A. Walqvist and B. J. Berne, "Effective potentials for liquid water using polarizable and non-polarizable models", J. Phys. Chem., 97, 13841 (1993).
5. D. E. Smith and L. X. Dang, "Computer simulations of NaCl association in polarizable water", J. Chem. Phys., 100, 3757 (1994).
6. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, J. Hermans. "Interaction models for water in relation to protein hydration", in Intermolecular Forces, B. Pullman Ed. (Reidel, Dordrecht, 1981).
7. H. J. C. Berendsen, J. R. Grigera and T. P. Straatsma, "The missing term in effective pair potentials", J. Phys. Chem., 91, 6269 (1987).
8. K. Toukan and A. Rahman, "Molecular dynamics study of atomic motions in water", Phys. Rev. B., 31, 2643 (1985).
9. O. Teleman, B. Jönsson and S. Engström, "A molecular dynamics simulation of a water model with intramolecular degrees of freedom", Mol. Phys., 60, 193 (1987).
10. J. L. Barrat and I. R. McDonald, "The role of molecular flexibility in simulations of water", Mol. Phys., 70, 535 (1990).
11. A. Wallqvist and O. Telleman, "Properties of flexible water models", Mol. Phys., 74, 515 (1991).
12. E. Guàrdia and J. A. Padrò, "Molecular dynamics simulation of single ions in aqueous solutions: Effects of the flexibility of water molecules", J. Phys. Chem., 94, 6049 (1990).
13. E. Guàrdia and J. A. Padrò, "Molecular dynamics simulation of ferrous and ferric ions in water", Chem. Phys., 144, 353 (1990).
14. D. E. Smith and A. D. J. Haymet, "Structure and dynamics of water and aqueous solutions: The role of flexibility", J. Chem. Phys., 96, 8450 (1992).
15. F. H. Stillinger and A. Rahman, "Revised central force potentials for water", J. Chem. Phys., 68, 666 (1978).
16. P. Bopp, "Molecular dynamics computer simulations of solvation in hydrogen bonded systems", Pure & Appl. Chem., 59, 1071 (1987).
17. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. di Nola and J. R. Haak, "Molecular dynamics with coupling to an external bath", J. Chem. Phys., 81, 3684 (1984).
18. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids Oxford University Press, Oxford (1987).
19. L. Perera, U. Essmann and M. L. Berkowitz, "Effect of the treatment of long-range forces on the dynamcis of ions in aqueous solutions", J. Chem. Phys., 102, 450 (1995).
20. B. M. Pettitt and P. J. Rossky, "Alkali halides in water: ion-solvent correlations and ion-ion potentials of mean force at infinite dilution", J. Chem. Phys., 84, 5836 (1986).
21. ClO(r)", J. Phys.: Condens. Matter, 5, 5723 (1993).
22. H. J. V. Tyrrell and K. R. Harris, Diffusion in Liquids Butterworths, London, 1984, Ch.8.
23. R.W. Impey, P. A. Madden and I. R. McDonald, "Hydration and mobility of ions in solution", J. Phys. Chem., 87, 5071 (1983).
24. K. Watanabe and M. L. Klein, "Effective pair potentials and the properties of water", Chem. Phys., 13, 157 (1989).
25. J. A. Padró, J. Martí and E. Guàrdia, "Molecular dynamics simulation of liquid water at 523 K", J. Phys.: Condens. Matter., 6, 2283 (1994).
26. J. Martí, E. Guàrdia and J. A. Padró, "Dielectric properties and infrared spectra of liquid water: Influence of the dynamic cross correlations", J. Chem. Phys., 101, 10883 (1994).