Virial coefficients of polarizable water: Applications to thermodynamic properties and molecular clustering

Journal of Physical Chemistry C

Volumn 111, Issue 43, 2007, Pages 16021-16027

  Benjamin, Kenneth M ^a   Schultz, Andrew J ^a   Kofke, David A ^a  

^a the State University of New York   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

GAUSSIAN CHARGE POLARIZABLE MODEL (GCPM); MOLECULAR CLUSTERING; POLARIZABLE WATER; SATURATED VAPOR;

COMPUTER SIMULATION; EQUATIONS OF STATE; GAUSSIAN DISTRIBUTION; MATHEMATICAL MODELS; THERMODYNAMIC PROPERTIES;

MOLECULAR DYNAMICS;

EID: 36048971663     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp0743166     Document Type: Article

References (35)

1. Reed, T. M.; Gubbins, K. E. Applied Statistical Mechanics; McGraw-Hill: New York, 1973.
2. Mason, E. A.; Spurling, T. H. The Virial Equation of State. The International Encyclopedia of Physical Chemistry and Chemical Physics, Topic 10: The Fluid State, Volume 2; Pergamon Press Ltd.: Oxford, U.K., 1969.
3. McQuarrie, D. A. Statistical Mechanics; University Science Books: Sausalito, CA, 2000.
4. Gray, C. G.; Gubbins, K. E. Theory of Molecular Fluids. Volume 1: Fundamentals; Oxford University Press: London, 1984.
5. Singh, J. K.; Kofke, D. A. Phys. Rev. Lett. 2004, 92, Art. No. 220601.
6. Singh, J. K.; Kofke, D. A. Phys. Rev. Lett. 2005, 94, Art. No. 249903.
7. Benjamin, K. M.; Singh, J. K.; Schultz, A. J.; Kofke, D. A. Higher-Order Virial Coefficients of Water Models. J. Phys. Chem. B 2007, 111, 11463.
8. MacDowell, L. G.; Menduina, C.; Vega, C.; de Miguel, E. J. Chem. Phys. 2003, 119, 11367.
9. Kusalik, P. G.; Liden, F.; Svishchev, I. M. J. Chem. Phys. 1995, 103, 10169.
10. Ree, F. H.; Hoover, W. G. J. Chem. Phys. 1964, 40, 939.
11. Paricaud, P.; Predota, M.; Chialvo, A. A.; Cummings, P. T. J. Chem. Phys. 2005, 122, 244511.
12. Wick, C. D.; Schenter, G. K. J. Chem. Phys. 2006, 124, 114505.
13. Johnson, C. H. J.; Spurling, T. H. Aust. J. Chem. 1974, 27, 241.
14. Kofke, D. A. Fluid Phase Equilib. 2005, 228-229C, 41.
15. Kofke, D. A.; Frenkel, D. In Handbook of Molecular Modeling; Yip, S., Ed.; Springer, Dordrecht, the Netherlands 2005; p 683.
16. Harvey, A. H.; Lemmon, E. W. J. Phys. Chem. Ref. Data 2004, 33, 369.
17. Chen, B.; Siepmann, J. I.; Klein, M. L. J. Phys. Chem. A 2005, 109, 1137.
18. Kell, G. S.; McLaurin, G. E.; Whalley, E. J. Chem. Phys. 1968, 48, 3805.
19. Abdulagatov, I. M.; Bazaev, A. R.; Gasanov, R. K.; Ramazanova, A. E. J. Chem. Thermodyn. 1996, 28, 1037.
20. http://webbook.nist.gov/chemistry/fluid.
21. Woolley, H. W. J. Chem. Phys. 1953, 21, 236.
22. Benjamin, K. M.; Schultz, A. J.; Kofke, D. A. Ind. Eng. Chem. Res. 2006, 45, 5566.
23. Akiya, N.; Savage, P. E. Chem. Rev. 2002, 102, 2725.
24. Mountain, R. D. J. Chem. Phys. 1999, 110, 2109.
25. Boero, M.; Terakura, K.; Ikeshoji, T.; Liew, C. C.; Parrinello, M. J. Chem. Phys. 2001, 115, 2219.
26. Kalinichev, A. G.; Churakov, S. V. Fluid Phase Equilbr. 2001, 183-184, 271.
27. Johansson, E.; Bolton, K.; Ahlstrom, P. J. Chem. Phys. 2005, 123, 024504.
28. Liu, K.; Cruzan, J. D.; Saykally, R. J. Science 1996, 271, 929.
29. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. J. Chem. Phys. 1982, 76, 637.
30. Dunn, M. E.; Pokon, E. K.; Shields, G. C J. Am. Chem. Soc. 2004, 126, 2647.
31. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. In Intermolecular Forces; Pullmann, B., Ed.; D. Reidel: Dordrecht, The Netherlands 1981; p 331.
32. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269.
33. Boulougouris, G. C.; Economou, I. G.; Theodorou, D. N. J. Phys. Chem. B 1998, 102, 1029.
34. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
35. Jorgensen, W. L.; Madura, J. D. Mol. Phys. 1985, 56, 1381-1392.