Improved implementation of Kirkwood-Buff solution theory in periodic molecular simulations

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 80, Issue 5, 2009, Pages

  Nichols, Joseph W ^a   Moore, Stan G ^a   Wheeler, Dean R ^a  

^a Brigham Young University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CANONICAL ENSEMBLE; CARBON TETRAFLUORIDE; CLOSED SYSTEMS; COMPUTATIONAL EFFORT; FOURIER-SERIES EXPANSION; LENNARD-JONES PARTICLES; LIQUID MIXTURE; MOLECULAR CONCENTRATION; MOLECULAR DISTRIBUTION; MOLECULAR SIMULATIONS; NONIDEAL; PERIODIC BOUNDARY CONDITIONS; RADIAL DISTRIBUTION FUNCTIONS; SOLUTION THEORY; TRUNCATION EFFECTS;

METHANE; MOLECULAR STRUCTURE;

DISTRIBUTION FUNCTIONS;

EID: 71449086663     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.80.051203     Document Type: Article

References (30)

1. D. Frenkel and B. Smith, Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed. (Academic Press, San Diego, 2002).
2. J. G. Kirkwood and F. P. Buff, J. Chem. Phys. 19, 774 (1951). 10.1063/1.1748352
3. J. E. Mayer, J. Chem. Phys. 18, 1426 (1950). 10.1063/1.1747506
4. G. M. Wilson, J. Am. Chem. Soc. 86, 127 (1964). 10.1021/ja01056a002
5. J. Prausnitz, R. Lichtenthaler, and E. G. de Azevedo, Molecular Thermodynamics of Fluid Phase Equilibria, 2nd ed. (Prentice-Hall, Englewood Cliffs, NJ, 1986).
6. K. E. Newman, Chem. Soc. Rev. 23, 31 (1994). 10.1039/cs9942300031
7. Fluctuation Theory of Mixtures, Advances in Thermodynamics Series, edited by, E. Matteoli, and, G. A. Mansoori, (Taylor & Francis, New York, 1990).
8. A. Ben-Naim, J. Phys. Chem. B 111, 2896 (2007). 10.1021/jp0625356
9. A. Perera, F. Sokolic, L. Almasy, P. Westh, and Y. Koga, J. Chem. Phys. 123, 024503 (2005). 10.1063/1.1953535
10. N. March and M. Tosi, Atomic Dynamics in Liquids (Dover Publications, New York, 1976).
11. R. Chitra and P. E. Smith, J. Chem. Phys. 114, 426 (2001). 10.1063/1.1330577
12. C. Curtiss and R. Bird, Ind. Eng. Chem. Res. 38, 2515 (1999). 10.1021/ie9901123
13. D. R. Wheeler and J. Newman, J. Phys. Chem. B 108, 18353 (2004). 10.1021/jp047850b
14. D. R. Wheeler and J. Newman, J. Phys. Chem. B 108, 18362 (2004). 10.1021/jp047849c
15. C. W. Monroe and J. Newman, Ind. Eng. Chem. Res. 45, 5361 (2006). 10.1021/ie051061e
16. D. L. Jolly and R. J. Bearman, Mol. Phys. 41, 137 (1980). 10.1080/00268978000102631
17. M. Schoen and C. Hoheisel, Mol. Phys. 52, 33 (1984). 10.1080/ 00268978400101041
18. J. Lebowitz and J. Percus, Phys. Rev. 122, 1675 (1961). 10.1103/PhysRev.122.1675
19. E. Matteoli and G. A. Mansoori, J. Chem. Phys. 103, 4672 (1995). 10.1063/1.470654
20. D. McGuigan and P. Monson, Fluid Phase Equilib. 57, 227 (1990). 10.1016/0378-3812(90)85124-S
21. P. G. Debenedetti, J. Chem. Phys. 86, 7126 (1987). 10.1063/1.452362
22. G. Beaucage, J. Appl. Crystallogr. 28, 717 (1995). 10.1107/ S0021889895005292
23. J.-P. Hansen and I. R. McDonald, Theory of Simple Liquids, 2nd ed. (Academic Press, New York, 1986).
24. M. Allen and D. Tildesley, Computer Simulation of Liquids (Oxford Science, 1989).
25. M. Schoen, C. Hoheisel, and O. Beyer, Mol. Phys. 58, 699 (1986). 10.1080/00268978600101511
26. J. Vrabec and J. Fischer, Int. J. Thermophys. 17, 889 (1996). 10.1007/BF01439195
27. J. K. Johnson, J. A. Zollweg, and K. E. Gubbins, Mol. Phys. 78, 591 (1993). 10.1080/00268979300100411
28. S. Horstmann, A. Jabłoniec, J. Krafczyk, K. Fischer, and J. Gmehling, Fluid Phase Equilib. 227, 157 (2005). 10.1016/j.fluid.2004.11.002
29. T. Holderbaum and J. Gmehling, Fluid Phase Equilib. 70, 251 (1991). 10.1016/0378-3812(91)85038-V
30. L. Zoranic, F. Sokolic, and A. Perara, J. Mol. Liq. 136, 199 (2007). 10.1016/j.molliq.2007.08.026