Gibbs ensemble Monte Carlo simulation of the properties of water with a fluctuating charges model

Journal of Chemical Physics

Volumn 107, Issue 6, 1997, Pages 2012-2019

  Medeiros, Milton ^a,b   Costas, María Eugenia ^b  

^a Salgema Industrias Quimicas SA   (Brazil)

^b UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; DIELECTRIC PROPERTIES; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PERMITTIVITY; SOLUTIONS; SOLVENTS; VAN DER WAALS FORCES; WATER;

CHEMICAL POTENTIAL; FLUCTUATING CHARGES MODEL; FOUR POINT TRANSFERABLE INTERMOLECULAR POTENTIAL; GIBBS ENSEMBLE METHOD;

THERMODYNAMIC PROPERTIES;

EID: 0031559497     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474552     Document Type: Article

References (32)

1. P. T. Cummings, in Supercritical Fluids. Fundamentals for Applications, edited by E. Kiran and J. M. H. Levelt-Sengers, NATO ASI Series E (Kluwer Academic, Dordrecht, 1994).
2. M. L. San Román and M. E. Costas, Ciencia 46, 215 (1995).
3. J. C. Berendsen, J. P. M. Postma, W. F. von Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981), p. 331.
4. W. L. Jorgensen, J. Chem. Phys. 77, 4156 (1982).
5. W. L. Jorgensen, Chem. Phys. Lett. 92, 405 (1982).
6. B. Jönsson, O. Edholm, and O. Teleman, J. Chem. Phys. 85, 2259 (1986).
7. K. Watanabe, M. Ferrario, and M. L. Klein, J. Phys. Chem. 92, 819 (1988).
8. H. J. Strauch and P. T. Cummings, Mol. Sim. 2, 89 (1989).
9. M. Neumann, J. Chem. Phys. 85, 1567 (1986).
10. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
11. R. T. Sanderson, Science 114, 670 (1951).
12. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
13. A. Z. Panagiotopoulos, in Observation, Prediction and Simulation of Phase Transitions in Complex Fluids, edited by M. Bauss, L. R. Rull, and J. P. Ryckaert, NATO ASI Series C, 460 (Kluwer Academic, Dordrecht, 1995), p. 463.
14. A. Z. Panagiotopoulos and M. R. Stapleton, Fluid Phase Equil. 53, 133 (1989).
15. D. M. Tsangaris and P. D. McMahon, Mol. Sim. 7, 97 (1991).
16. D. M. Tsangaris and P. D. McMahon, Mol. Sim. 9, 223, (1992).
17. G. C. Maitland, M. Rigby, E. B. Smith, and W. A. Wakeham, Intermolecular Forces. Their Origin and Determination (Oxford University Press, New York, 1981).
18. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes: The Art of Scientific Computing (Cambridge University Press, New York, 1989).
19. B. Smit, PhD. dissertation, University of Utrecht, The Netherlands, 1990.
20. G. P. Morris and P. T. Cummings, Mol. Phys. 45, 1099 (1982).
21. S. W. de Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. London, Ser. A 373, 57 (1980).
22. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Oxford University Press, New York, 1987).
23. M. R. Stapleton and A. Z. Panagiotopoulos, J. Chem. Phys. 92, 1285 (1990).
24. J. C. Shelley and G. N. Patey, J. Chem. Phys. 102, 7656 (1995).
25. H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).
26. O. Matsuoka, E. Clementi, and M. Yoshimine, J. Chem. Phys. 64, 1351 (1976).
27. G. C. Lie and E. Clementi, J. Chem. Phys. 64, 5308 (1976).
28. J. H. Keenan, F. G. Keyes, P. G. Hill, and J. G. Moore, Steam Tables. Thermodynamic Properties of Water, Including Vapor, Liquid and Solid Phases (Wiley, New York, 1969).
29. J. J. de Pablo and J. M. Prausnitz, Fluid Phase Equil. 53, 177, (1989).
30. A. K. Soper, Chem. Phys. 202, 295, (1996).
31. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. 106, 247 (1997).
32. J. F. Zemaitis, D. M. Clark, M. Rafal, and N. C. Scrivner, Handbook of Aqueous Electrolyte Thermodynamics (AIChE, New York, 1986).