Solvent-averaged potentials for alkali-, earth alkali-, and alkylammonium halide aqueous solutions

Journal of Chemical Physics

Volumn 127, Issue 23, 2007, Pages

  Hess, Berk ^a   Van Der Vegt, Nico F A ^a  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROLYTES; ELECTROSTATICS; IONS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; SOLVENTS;

FORCE FIELDS; HALIDE AQUEOUS SOLUTIONS;

ALKALINE EARTH METALS;

EID: 37549043498     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2812547     Document Type: Article

References (29)

1. J. C. Rasaiah and H. L. Friedman, J. Chem. Phys. 48, 2742 (1968).
2. D. N. Card and J. P. Valleau, J. Chem. Phys. 52, 6232 (1970).
3. A. P. Lyubartsev and A. Laaksonen, Phys. Rev. E 55, 5689 (1997).
4. B. Hess, C. Holm, and N. van der Vegt, Phys. Rev. Lett. 96, 147801 (2006).
5. B. Hess, C. Holm, and N. van der Vegt, J. Chem. Phys. 124, 164509 (2006).
6. S. Gavryushov and P. Linse, J. Phys. Chem. B 110, 10878 (2006).
7. B. Hribar, N. T. Southall, V. Vlachy, and K. A. Dill, J. Am. Chem. Soc. 124, 12302 (2002).
8. K. A. Dill, T. M. Truskett, V. Vlachy, and B. Hribar-Lee, Annu. Rev. Biophys. Biomol. Struct. 34, 173 (2005).
9. R. M. Diamond, J. Phys. Chem. 67, 2513 (1963).
10. J. D. Weeks, D. Chandler, and H. C. Andersen, J. Chem. Phys. 54, 5237 (1971).
11. D. Levesque, J. J. Weis, and G. N. Patey, J. Chem. Phys. 72, 1887 (1980).
12. M. Neumann, Mol. Phys. 50, 841 (1983).
13. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
14. S. Weerasinghe and P. E. Smith, J. Chem. Phys. 119, 11342 (2003).
15. T. P. Lybrand, I. Ghosh, and J. A. McCammon, J. Am. Chem. Soc. 107, 7793 (1985).
16. N. A. McDonald, E. M. Duffy, and W. L. Jorgensen, J. Am. Chem. Soc. 120, 5104 (1998).
17. K. P. Jensen and W. L. Jorgensen, J. Chem. Theory Comput. 2, 1499 (2006).
18. U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. 103, 8577 (1995).
19. D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark, and H. J. C. Berendsen, J. Comput. Chem. 26, 1701 (2005).
20. Y. Marcus, Biophys. Chem. 51, 111 (1994).
21. K. S. Pitzer and G. Mayorga, J. Phys. Chem. 77, 2300 (1973).
22. J. Åqvist, J. Phys. Chem. 94, 8021 (1990).
23. W. L. Jorgensen and J. Tirado-Rives, J. Am. Chem. Soc. 110, 1657 (1988).
24. J. Wang, P. Cieplak, and P. A. Kollman, J. Comput. Chem. 21, 1049 (2000).
25. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, et al., GAUSSIAN 03, Revision C.02 Gaussian, Inc., Wallingford, CT, 2004.
26. H. F. Holmes, C. F. Baes, Jr., and R. E. Mesmer, J. Chem. Thermodyn. 10, 983 (1978).
27. H. F. Holmes and R. E. Mesmer, J. Chem. Thermodyn. 13, 1035 (1981).
28. P. J. Lenart, A. Jusufi, and A. Z. Panagiotopoulos, J. Chem. Phys. 126, 044509 (2006).
29. W. Kunz, P. Lo Nostro, and B. W. Ninham, Curr. Opin. Colloid Interface Sci. 9, 1 (2004).