Solvation free energies of methane and alkali halide ion pairs: An expanded ensemble molecular dynamics simulation study

Journal of Chemical Physics

Volumn 108, Issue 1, 1998, Pages 227-233

  Lyubartsev, A P ^a,c   Forrisdahl O K ^b   Laaksonen, A ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b Telemark Institute of Technology   (Norway)

^c ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001358780     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475374     Document Type: Article

References (44)

1. B. Widom, J. Chem. Phys. 39, 2804 (1963).
2. G. M. Torrie and J. P. Valleau, J. Comput. Phys. 23, 187 (1977).
3. T. P. Straatsma, H. J. C. Berendsen, and J. P. M. Postma, J. Chem. Phys. 85, 6720 (1986).
4. D. Frenkel, in Molecular Dynamics Simulation of Statistical Mechanical Systems, edited by G. Ciccotti and W. G. Hoover (North-Holland, Amsterdam, 1986).
5. D. A. Pearlman and P. A. Kollman, J. Chem. Phys. 91, 7831 (1989).
6. K. E. Shing and K. E. Gubbins, Mol. Phys. 43, 717 (1981).
7. K. Ding and J. P. Valleau, J. Chem. Phys. 98, 3306 (1993).
8. D. Frenkel and B. Smit, Mol. Phys. 75, 983 (1992).
9. A. P. Lyubartsev, A. A. Martsinovskii, S. V. Shevkunov, and P. N. Vorontsov-Velyaminov, J. Chem. Phys. 96, 1776 (1992).
10. A. P. Lyubartsev, A. Laaksonen, and P. N. Vorontsov-Velyaminov, Mol. Phys. 28, 455 (1994).
11. M. P. Allen and D. J. Tildesley, The Computer Simulation of Liquids (Clarendon, Oxford, 1987).
12. B. A. Berg and T. Neuhaus, Phys. Lett. B 267, 249 (1991).
13. E. Marinari and G. Parisi, Europhys. Lett. 19, 451 (1992).
14. P. Attard, J. Chem. Phys. 98, 2225 (1993).
15. G. R. Smith and A. D. Bruce, J. Phys. A 28, 6623 (1995).
16. U. H. E. Hansmann and Y. Okamoto, Phys. Rev. E 54, 5863 (1996).
17. S. V. Shevkunov, P. N. Vorontsov-Velyaminov, and A. A. Martsinovskii, Mol. Simul. 5, 119 (1991).
18. I. Nezbeda and J. A. Kolafa, Mol. Simul. 5, 391 (1991).
19. A. P. Lyubartsev, A. Laaksonen, and P. N. Vorontsov-Velyaminov, Mol. Simul. 18, 43 (1996).
20. N. B. Wilding and M. J. Muller, J. Chem. Phys, 101, 4324 (1994).
21. F. A. Escobedo and J. J. de Pablo, J. Chem. Phys. 103, 2703 (1995).
22. G. Hummer, L. R. Pratt, and A. E. Garcia, J. Phys. Chem. 100, 1206 (1996).
23. K. Toukan and A. Rahman, Phys. Rev. B 31, 2643 (1985).
24. W. L. Jorgensen, J. D. Madura, and C. J. Swenson, J. Am. Chem. Soc. 106, 6638 (1984).
25. Y. Sun, D. Spellmeyer, D. A. Pearlman, and P. A. Kollman, J. Am. Chem. Soc. 114, 6798 (1992).
26. S. J. Weiner, D. T. Nguyen, D. A. Case, and P. A. Kollman, J. Comput. Chem. 7, 230 (1986).
27. K. Heinzinger, Physica B & C 131B, 196 (1985).
28. M. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Phys. 97, 1990 (1992).
29. S. Nose, Mol. Phys. 52, 255 (1984).
30. S. Nose, J. Phys.: Condens. Matter 2, 115 (1990).
31. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
32. A. Ben-Naim and Y. Marcus, J. Chem. Phys. 81, 2016 (1984).
33. W. L. Jorgensen, J. F. Blake, and J. K. Buckner, Chem. Phys. 129, 193 (1989).
34. B. Guillot, Y. Guissani, and S. Bratos, J. Chem. Phys. 95, 3643 (1991).
35. D. A. Pearlman and P. A. Kollman, J. Chem. Phys. 94, 4532 (1991).
36. P. A. Bash, U. C. Singh, R. Langridge, and P. A. Kollman, Science 236, 564 (1987).
37. E. D. Sloan, Clathrate Hydrates of Natural Gases (Marcel Dekker, New York, 1990).
38. T. P. Straatsma and H. J. C. Berendsen, J. Chem. Phys. 89, 5876 (1988).
39. C. Chipot, C. Millot, B. Maigret, and P. A. Kollman, J. Chem. Phys. 101, 7953 (1994).
40. R. H. Wood, J. Chem. Phys. 103, 6177 (1995).
41. S. G. Kalko, G. Sese, and J. A. Padro, J. Chem. Phys. 104, 9578 (1996).
42. A. P. Lyubartsev and A. Laaksonen, Phys. Rev. E 52, 3730 (1995).
43. Y. Marcus, J. Chem. Soc. Faraday Trans. 87, 2995 (1991).
44. A. Laaksonen and P. Stilbs, Mol. Phys. 74, 747 (1991).