The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids

Journal of Chemical Physics

Volumn 119, Issue 22, 2003, Pages 11792-11805

  Lin, Shiang Tai ^a   Blanco, Mario ^a   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC DENSITY OF STATES; ENTROPY; FOURIER TRANSFORMS; FREE ENERGY; INTEGRAL EQUATIONS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PHASE DIAGRAMS; PRESSURE; QUANTUM THEORY; STATISTICAL MECHANICS; TEMPERATURE;

AUTOCORRELATION FUNCTION; LENNARD JONES FLUIDS; QUANTUM STATISTICS; VIBRATIONAL DENSITY OF STATES;

LIQUIDS;

EID: 0347682285     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1624057     Document Type: Article

References (14)

1. D. Frenkel and B. Smit, Understanding Molecular Simulation From Algorithms to Applications (Academic, New York, 2002).
2. A. A. McQuarrie, Statistical Mechanics (Harper & Row, New York, 1976).
3. P. H. Berens, D. H. J. Mackay, G. M. White, and K. R. Wilson, J. Chem. Phys. 79, 2375 (1983).
4. M. Karplus and J. N. Kushick, Macromolecules 14, 325 (1981).
5. J. Schlitter, Chem. Phys. Lett. 215, 617 (1993).
6. I. Andricioaei and M. Karplus, J. Chem. Phys. 115, 6289 (2001).
7. H. Schäfer, A. E. Mark, and W. F. van Gunsteren, J. Chem. Phys. 113, 7809 (2000).
8. H. Schäfer, X. Daura, A. E. Mark, and W. F. van Gunsteren, Proteins: Struct., Funct., Genet. 43, 45 (2001).
9. N. F. Carnahan and K. E. Starling, J. Chem. Phys. 53, 600 (1970).
10. CERIUS2 (Molecular Simulations Inc., San Diego, 1999).
11. N. Karasawa and W. A. Goddard, J. Phys. Chem. 93, 73220 (1989).
12. J. K. Johnson, J. A. Zollweg, and K. E. Gubbins, Mol. Phys. 78, 591 (1993).
13. M. A. van der Hoef, J. Chem. Phys. 113, 8142 (2000).
14. E. Ruckenstein and H. W. Liu, Ind. Eng. Chem. Res. 36, 3927 (1997).