Absolute free energies and equilibrium ensembles of dense fluids computed from a nondynamic growth method

Journal of Chemical Physics

Volumn 131, Issue 21, 2009, Pages

  Bhatt, Divesh ^a   Zuckerman, Daniel M ^a  

^a UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMBINATORIAL EXPLOSION; DENSE FLUID; GROWTH METHOD; LENNARD JONES FLUID; LOW WEIGHT; POLYMER GROWTH; RESAMPLING SCHEME; STEP-BY-STEP; SYSTEM SIZE;

FREE ENERGY;

MONTE CARLO METHODS;

POLYMER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; MONTE CARLO METHOD; SOLUBILITY; THERMODYNAMICS;

COMPUTER SIMULATION; MODELS, CHEMICAL; MONTE CARLO METHOD; POLYMERS; SOLUBILITY; THERMODYNAMICS;

EID: 72049091488     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3269674     Document Type: Article

References (24)

1. M. N. Rosenbluth and A. W. Rosenbluth, J. Chem. Phys. 0021-9606 23, 356 (1955). 10.1063/1.1741967
2. J. M. Hammersley and K. W. Morton, J. R. Stat. Soc. Ser. B (Methodol.) 0035-9246 16, 23 (1954).
3. J. S. Liu, Monte Carlo Strategies in Scientific Computing (Springer, New York, 2004).
4. D. Frenkel and B. Smit, Understanding Molecular Simulations (Academic, San Diego, 2002).
5. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
6. A. M. Ferrenberg and R. H. Swenson, Phys. Rev. Lett. 0031-9007 63, 1195 (1989). 10.1103/PhysRevLett.63.1195
7. S. Kumar, D. Bouzida, R. H. Swenson, P. A. Kollman, and J. M. Rosenberg, J. Comput. Chem. 0192-8651 13, 1011 (1992). 10.1002/jcc.540130812
8. G. M. Torrie and J. P. Valleau, J. Comput. Phys. 0021-9991 23, 187 (1977). 10.1016/0021-9991(77)90121-8
9. F. M. Ytreberg and D. M. Zuckerman, J. Comput. Chem. 0192-8651 25, 1749 (2004). 10.1002/jcc.20103
10. R. P. White and H. Meirovitch, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 101, 9235 (2004). 10.1073/pnas.0308197101 (Pubitemid 38812858)
11. H. Meirovitch, J. Chem. Phys. 0021-9606 111, 7215 (1999). 10.1063/1.480050
12. H. Meirovitch, Phys. Rev. A 1050-2947 32, 3709 (1985). 10.1103/PhysRevA.32.3709
13. F. T. Wall and J. J. Erpenbeck, J. Chem. Phys. 0021-9606 30, 634 (1959). 10.1063/1.1730021
14. P. Grassberger, Phys. Rev. E 1063-651X 56, 3682 (1997). 10.1103/PhysRevE.56.3682
15. X. Q. Zhang, A. B. Mamonov, and D. M. Zuckerman, J. Comput. Chem. 0192-8651 30, 1680 (2009). 10.1002/jcc.21337
16. D. Wu and D. A. Kofke, Phys. Rev. E 1063-651X 70, 066702 (2004). 10.1103/PhysRevE.70.066702 (Pubitemid 40429891)
17. E. Lyman and D. M. Zuckerman, J. Chem. Phys. 0021-9606 127, 065101 (2007). 10.1063/1.2754267 (Pubitemid 47258973)
18. B. Widom, J. Phys. Chem. 0022-3654 86, 869 (1982). 10.1021/j100395a005
19. J. I. Siepmann and D. Frenkel, Mol. Phys. 0026-8976 75, 59 (1992). 10.1080/00268979200100061
20. D. Frenkel, G. C. A. M. Mooij, and B. Smit, J. Phys.: Condens. Matter 0953-8984 4, 3053 (1992). 10.1088/0953-8984/4/12/006
21. J. J. de Pablo, M. Laso, and U. W. Suter, J. Chem. Phys. 0021-9606 96, 2395 (1992). 10.1063/1.462037
22. J. R. Errington, J. Chem. Phys. 0021-9606 118, 9915 (2003). 10.1063/1.1572463
23. Q. Yan and J. J. de Pablo, J. Chem. Phys. 0021-9606 111, 9509 (1999). 10.1063/1.480282
24. F. A. Escobedo and F. J. Martinez-Veracoechea, J. Chem. Phys. 0021-9606 129, 154107 (2008). 10.1063/1.2994717