A Generating Equation for Mixing Rules and Two New Mixing Rules for Interatomic Potential Energy Parameters

Journal of Computational Chemistry

Volumn 25, Issue 5, 2004, Pages 660-668

  Al Matar, Ali Khalaf ^a   Rockstraw, David A ^b  

^a UNIVERSITY OF JORDAN   (Jordan)

^b NEW MEXICO STATE UNIVERSITY   (United States)

Author keywords

Combining rules; Lennard Jones; Lorentz Berthelot; MADAR 1; Mixing rules; Waldman Hagler

Indexed keywords

COMBINING RULES; LENNARD-JONES; LORENTZ-BERTHELOT; MIXING RULES; WALDMAN-HAGLER;

COMPUTER SIMULATION; ERROR ANALYSIS; INERT GASES; MATRIX ALGEBRA; MONTE CARLO METHODS; PARAMETER ESTIMATION; POTENTIAL ENERGY;

MOLECULAR DYNAMICS;

EID: 1842738524     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10418     Document Type: Review

References (27)

1. Delhomelle J.; Millie, P. Mol Phys 2001, 99, 619.
2. Errington, J. R.; Panagiotopoulos, A. Z. J Chem Phys B 1999, 103, 6314.
3. Errington, J. R.; Panagiotopoulos, A. Z. preprint, Springer-Verlag: Heidelberg, 1999.
4. McCoy, J. D.; Curro, J. G. Macromolecules 1998, 31, 9362.
5. Maitland, G. C.; Rigby, M.; Smith, E. G.; Wakeham, W. A. Intermolecular Forces: Their Origin and Determination; Clarendon Press: Oxford, UK, 1981.
6. Pena Diaz, M.; Pando, C.; Renuncio, J. A. R. J Chem Phys 1982, 76, 325.
7. Pena Diaz, M.; Pando, C.; Renuncio, J. A. R. J Chem Phys 1982, 76, 333.
8. Tang, K. T.; Toennies, J. P. Atoms, Molecules and Clusters, J Phys Chem B 1998, 102, 7470.
9. Bzowski, J.; Kestin, J.; Mason, E. A.; Uribe, F. J. J Phys Chem Ref Data 1990, 19, 1179.
10. Halgren, T. A. J Am Chem Soc 1997, 114, 7827.
11. Waldman, M.; Hagler, A. T. J Comput Chem 1993, 14, 1077.
12. Duh, D.-M.; Henderson, D.; Rowley, R. L. Mol Phys 1997, 91, 1143.
13. Miyano, Y. Fluid Phase Equilibria 1994, 95, 1.
14. Harismiadis, V. I.; Panagiotopoulos, A. Z. Fluid Phase Equilibria 1994, 94, 1.
15. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids: Oxford University Press: New York, 1989, 2nd reprint ed.
16. Van Gunsteren, W. F.; Weiner, P. K.; Wilkinson, A. J. Computer Simulation of Biomolecular Systems: Theoretical and Experimental Applications; Kluwer Academic Publishers: Dordrecht, 1997.
17. Kestin, J.; Knierim, K.; Mason, E. A.; Najafi, B.; Ro, S. T.; Waldman, M. J Phys Chem Ref Data 1984, 13, 229.
18. Solorzano-Zavala, M.; Barragan-Aroche, F.; Bazua, E. R. Fluid Phase Equilibria 1996, 122, 99.
19. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in FORTRAN: The Art of Scientific Computing; Cambridge University Press: Cambridge, 1994, 2nd ed.
20. Hirschfelder, J. O.; Curtiss, C. F.; Bird, R. B. Molecular Theory of Gases and Liquids; John Wiley and Sons: New York, 1954.
21. Orbey, H.; Sandler, S. I. Modeling Vapor-Liquid Equilibria: Cubic Equations of State and their Mixing Rules; Cambridge University Press: New York, 1998.
22. Wei, Y. S.; Sadus, R. J. AIChE J 2000, 46, 169.
23. Galindo, A.; Davies, L. A.; Gil-Villegas, A.; Jackson, B. Mol Phys 1998, 93, 241.
24. Lee, Y. P.; Rangaiah, G. P.; Chiew, Y. C. Fluid Phase Equilibria 2001, 189, 135.
25. Strigari, L.; Rovere, M.; D'Aguanno, B. J Chem Phys 1996, 105, 2020.
26. Ernesti, A.; Hutson, J. M. J Chem Phys 1995, 103, 3386.
27. Maghari, A.; Behnejad, H. Bull Chem Soc Jpn 1998, 71, 1007.