Communication: Tracing phase boundaries via molecular simulation: An alternative to the Gibbs-Duhem integration method

Journal of Chemical Physics

Volumn 133, Issue 11, 2010, Pages

  Orkoulas, G ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLAPEYRON EQUATIONS; COEXISTING PHASIS; DENSITY OF STATE; FLUID DEMIXING; GIBBS-DUHEM INTEGRATION METHOD; INTERACTION RANGES; MOLECULAR SIMULATIONS; NUMERICAL INTEGRATIONS; PARTICLE DIAMETERS; PHASE CO-EXISTENCE; PRECISE SIMULATION; SIMULATION DATA; SOLID-PHASE; SQUARE-WELL;

INTEGRATION; NUMERICAL METHODS; PHASE BOUNDARIES;

PHASE TRANSITIONS;

ARTICLE; CHEMICAL MODEL; MONTE CARLO METHOD; PHASE TRANSITION; THERMODYNAMICS;

MODELS, CHEMICAL; MONTE CARLO METHOD; PHASE TRANSITION; THERMODYNAMICS;

EID: 77956963286     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3486090     Document Type: Article

References (38)

1. D. Frenkel, Physica A PHYADX 0378-4371 263, 26 (1999) 10.1016/S0378-4371(98)00501-9
2. M. G. Noro, N. Kern, and D. Frenkel, Europhys. Lett. EULEEJ 0295-5075 48, 332 (1999). 10.1209/epl/i1999-00485-9
3. P. R. ten Wodle and D. Frenkel, Science SCIEAS 0036-8075 277, 1975 (1997). 10.1126/science.277.5334.1975 (Pubitemid 27449135)
4. O. Galkin and P. G. Vekilov, J. Am. Chem. Soc. JACSAT 0002-7863 122, 156 (2000). 10.1021/ja9930869 (Pubitemid 30054100)
5. G. C. Boulougouris and D. Frenkel, J. Chem. Phys. JCPSA6 0021-9606 122, 244106 (2005). 10.1063/1.1931652 (Pubitemid 41012620)
6. E. Zaccarelli, F. Sciortino, and P. Tartaglia, J. Phys.: Condens. Matter JCOMEL 0953-8984 16, S4849 (2004). 10.1088/0953-8984/16/42/004
7. P. Bolhuis and D. Frenkel, Phys. Rev. Lett. PRLTAO 0031-9007 72, 2211 (1994). 10.1103/PhysRevLett.72.2211
8. A. Z. Panagiotopoulos, Mol. Phys. MOPHAM 0026-8976 61, 813 (1987). 10.1080/00268978700101491
9. D. P. Landau and K. Binder, A Guide to Monte Carlo Simulations in Statistical Physics (Cambridge University Press, Cambridge, 2000).
10. D. A. Kofke, Mol. Phys. MOPHAM 0026-8976 78, 1331 (1993) 10.1080/00268979300100881
11. D. A. Kofke, J. Chem. Phys. JCPSA6 0021-9606 98, 4149 (1993). 10.1063/1.465023
12. B. Chen, J. I. Siepmann, and M. L. Klein, J. Phys. Chem. B JPCBFK 1089-5647 105, 9840 (2001). 10.1021/jp011950p (Pubitemid 35344188)
13. C. Borgs and R. Kotecky, Phys. Rev. Lett. PRLTAO 0031-9007 68, 1734 (1992). 10.1103/PhysRevLett.68.1734
14. B. A. Berg and T. Neuhaus, Phys. Rev. Lett. PRLTAO 0031-9007 68, 9 (1992) 10.1103/PhysRevLett.68.9
15. J. Lee, Phys. Rev. Lett. PRLTAO 0031-9007 71, 211 (1993) 10.1103/PhysRevLett.71.211
16. F. Wang and D. P. Landau, Phys. Rev. Lett. PRLTAO 0031-9007 86, 2050 (2001). 10.1103/PhysRevLett.86.2050 (Pubitemid 32254758)
17. E. Marinari and G. Parisi, Europhys. Lett. EULEEJ 0295-5075 19, 451 (1992) 10.1209/0295-5075/19/6/002
18. A. P. Lyubartsev, A. A. Martinovski, S. V. Shevkunov, and P. N. Vorontsov-Velyaminov, J. Chem. Phys. JCPSA6 0021-9606 96, 1776 (1992). 10.1063/1.462133
19. R. H. Swendsen and J.-S. Wang, Phys. Rev. Lett. PRLTAO 0031-9007 57, 2607 (1986) 10.1103/PhysRevLett.57.2607
20. K. Hukushima and K. Nemoto, J. Phys. Soc. Jpn. JUPSAU 0031-9015 65, 1604 (1996). 10.1143/JPSJ.65.1604
21. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. PRLTAO 0031-9007 61, 2635 (1988) 10.1103/PhysRevLett.61.2635
22. A. M. Ferrenberg and R. H. Swendsen, Phys. Rev. Lett. PRLTAO 0031-9007 63, 1195 (1989). 10.1103/PhysRevLett.63.1195
23. D. A. McQuarrie, Statistical Mechanics (University Science, Sausalito, 2000).
24. D. P. Noon and G. Orkoulas, Mol. Simul. MOSIEA 0892-7022 36, 535 (2010). 10.1080/08927021003671574
25. D. L. Pagan and J. D. Gunton, J. Chem. Phys. JCPSA6 0021-9606 122, 184515 (2005) 10.1063/1.1890925 (Pubitemid 40682837)
26. H. Liu, S. Garde, and S. Kumar, J. Chem. Phys. JCPSA6 0021-9606 123, 174505 (2005). 10.1063/1.2085051 (Pubitemid 41567422)
27. W. G. Hoover and F. H. Ree, J. Chem. Phys. JCPSA6 0021-9606 47, 4873 (1967) 10.1063/1.1701730
28. W. G. Hoover and F. H. Ree, J. Chem. Phys. JCPSA6 0021-9606 49, 3609 (1968). 10.1063/1.1670641
29. G. Orkoulas and D. P. Noon, J. Chem. Phys. JCPSA6 0021-9606 131, 161106 (2009). 10.1063/1.3257111
30. G. Orkoulas, Mol. Simul. MOSIEA 0892-7022 36, 516 (2010). 10.1080/08927022.2010.496785
31. G. Orkoulas, J. Chem. Phys. JCPSA6 0021-9606 127, 084106 (2007) 10.1063/1.2759923 (Pubitemid 47354008)
32. C. J. O'Keeffe, R. Ren, and G. Orkoulas, J. Chem. Phys. JCPSA6 0021-9606 127, 194103 (2007). 10.1063/1.2799192 (Pubitemid 350159071)
33. M. Fitzgerald, R. R. Picard, and R. N. Silver, J. Stat. Phys. JSTPBS 0022-4715 98, 321 (2000) 10.1023/A:1018635108073
34. J.-S. Wang and R. H. Swendsen, J. Stat. Phys. JSTPBS 0022-4715 106, 245 (2002) 10.1023/A:1013180330892 (Pubitemid 37133911)
35. J. R. Errington, J. Chem. Phys. JCPSA6 0021-9606 118, 9915 (2003) 10.1063/1.1572463
36. E. M. Grzelak and J. R. Errington, Langmuir LANGD5 0743-7463 26, 13297 (2010). 10.1021/la1016164
37. G. C. Boulougouris and D. Frenkel, J. Chem. Theory Comput. JCTCCE 1549-9618 1, 389 (2005). 10.1021/ct049900m
38. N. B. Wilding and A. D. Bruce, Phys. Rev. Lett. PRLTAO 0031-9007 85, 5138 (2000). 10.1103/PhysRevLett.85.5138 (Pubitemid 32871793)