Free energy of mixing of pyridine and its methyl-substituted derivatives with water, As seen from computer simulations

Journal of Physical Chemistry B

Volumn 113, Issue 21, 2009, Pages 7615-7620

  Darvas, Mária ^a   Jedlovszky, Pál ^a,b   Jancsó, Gábor ^c  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^c KFKI ATOMIC ENERGY RESEARCH INSTITUTE   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

MIXING; PYRIDINE;

2 ,6-DIMETHYLPYRIDINE; 2-METHYLPYRIDINE; ENTROPY OF MIXING; INFINITE DILUTION; METHYL GROUP; MIXING BEHAVIORS; THERMODYNAMIC INTEGRATION;

FREE ENERGY;

EID: 66749159732     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp901649r     Document Type: Article

References (37)

1. Narayanan, T.; Kumar, A. Phys. Rep. 1994, 249, 135.
2. Schneider, G. Z Phys. Chem. Neue Folge 1965, 37, 333.
3. Cox, J. D. J. Chem. Soc. 1952, 4606.
4. Jacob, J.; Kumar, A.; Anisimov, M. A.; Provodyrev, A. A.; Sengers, J. V. Phys. Rev. E 1998, 58, 2188.
5. Andon, R. J. L.; Cox, J. D. J. Chem. Soc. 1952, 4601.
6. Andon, R. J. L.; Cox, J. D.; Herington, E. F. G. Trans. Faraday Soc 1957, 53, 410.
7. Garland, C. W.; Nishigaki, K. J. Chem. Phys. 1976, 65, 5298.
8. Prafulla, B. V.; Naranayan, T.; Kumar, A. J. Phys. Rev. A 1992, 46, 7456.
9. Naranayan, T.; Kumar, A.; Venkatachalam, S.; Jacob, J.; Prafulla, B. V. J. Chem. Phys. 1995, 102, 9653.
10. Szydlowski, J. Nukleonika 1998, 43, 423.
11. Visak, Z. P.; Rebelo, L. P. N.; Szydlowski, J. J. Phys. Chem. B 2003, 107, 9837.
12. Wheeler, J. C. J. Chem. Phys. 1975, 62, 433.
13. Andersen, G. R.; Wheeler, J. C. J. Chem. Phys. 1978, 69, 3403.
14. Goldstein, R. E.; Walker, J. S. J. Chem. Phys. 1983, 78, 1492.
15. Walker, J. S.; Vause, C. A. J. Chem. Phys. 1983, 79, 2660.
16. Goldstein, R. E. J. Chem. Phys. 1983, 79, 4439.
17. Sinoti, A. L. L.; Politi, J. R. S.; Freitas, L. C. G. J. Braz. Chem. Soc. 1996, 7, 133.
18. Brovchenko, I. V.; Oleinikova, A. V. J. Chem. Phys. 1997, 106, 7756.
19. Pápai, I.; Jancsó, G. J. Phys. Chem. A 2000, 104, 2132.
20. Malaspina, T.; Coutinho, K.; Canuto, S. J. Chem. Phys. 2002, 117, 1692.
21. Pártay, L.; Jedlovszky, P.; Jancsó, G. J. Phys. Chem. B 2005, 109, 8097.
22. Visak, Z. P.; Szydlowski, J.; Rebelo, L. P. N. J. Phys. Chem. B 2006, 110, 1377.
23. Zwanzig, R. J. Chem. Phys. 1954, 22, 1420.
24. Widom, B. J. Chem. Phys. 1963, 39, 2808.
25. Jedlovszky, P.; Idrissi, A.; Jancsó, G. J. Chem. Phys. 2009, 130, 124516.
26. Mezei, M.; Beveridge, D. L. Ann. Acad. Sci. N.Y. 1986, 482, 1.
27. Leach, A. R. Molecular Modelling; Longman: Singapore, 1996.
28. Mezei, M. Mol. Simul. 1989, 2, 201.
29. Mezei, M. J. Comput. Chem. 1992, 13, 651.
30. Mináry, P.; Jedlovszky, P.; Mezei, M.; Turi, L. J. Phys. Chem. B 2000, 104, 8287.
31. Jedlovszky, P.; Pártay, L. B.; Bartók, A. P.; Voloshin, V. P.; Medvedev, N. N.; Garberoglio, G.; Vallauri, R. J. Chem. Phys. 2008, 128, 244503.
32. Barker, J. A.; Watts, R. O. Mol. Phys. 1973, 26, 789.
33. Neumann, M. J. Chem. Phys. 1985, 82, 563.
34. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, The Netherlands, 1981; p 331.
35. Jorgensen, W. L.; Briggs, J. M.; Contreras, L. J. Phys. Chem. 1990, 94, 1683.
36. Mezei, M. MMC Monte Carlo Program; Department of Molecular Physiology and Biophysics, Mount Sinai School of Medicine, NYU: New York, April 2009; available at http://inka.mssm.edu/~mezei/mmc.
37. Abe, J. I.; Nakanishi, K.; Touhara, H. J. Chem. Thermodyn. 1978, 10, 483.