Structure and pair correlations of a simple coarse grained model for supercritical carbon dioxide

Molecular Physics

Volumn 107, Issue 4-6, 2009, Pages 331-341

  Mognetti, B M ^a   Oettel, M ^a   Virnau, P ^a   Yelash, L ^a   Binder, K ^a  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

Carbon dioxide; Coarse grained model; Supercritical fluids

Indexed keywords

ANGLE-DEPENDENT; ATOMISTIC MODELS; COARSE GRAINED MODEL; COARSE GRAINED MODELS; COARSE-GRAINED; CORRELATION LENGTHS; CRITICAL POINTS; DENSITY FLUCTUATION; EQUIVALENT MODEL; LENNARD JONES; MODEL PREDICTION; MOLECULAR PACKINGS; MONTE CARLO SIMULATION; NEAREST NEIGHBOUR; ORIENTATIONAL CORRELATIONS; PAIR CORRELATION FUNCTIONS; PAIR CORRELATIONS; PAIR POTENTIAL; POINT PARTICLE; QUADRUPOLAR INTERACTIONS; QUADRUPOLES; STRUCTURE FACTORS; SUPERCRITICAL CARBON DIOXIDES; SUPERCRITICAL REGIONS; ZERNIKE;

CARBON DIOXIDE; COMPUTER SIMULATION LANGUAGES; EFFLUENT TREATMENT; EQUATIONS OF STATE; MONTE CARLO METHODS; PHASE DIAGRAMS; SUPERCRITICAL FLUID EXTRACTION; SUPERCRITICAL FLUIDS;

SIMULATORS;

EID: 68249136929     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970902755025     Document Type: Article

References (46)

1. E. Kiran and J.F. Brennecke, Supercritical Fluid Engineering Science. ACS Symposium Series 514 (American Chem. Soc., Washington, DC, 1993), E. Kiran and J.M.H. Levelt-Sengers, editors, Supercritical Fluids (Kluwer, Dordrecht, 1994).
2. MF. Kemmere and Th. Meyer, editors, Supercritical Carbon Dioxide in Polymer Reaction Engineering (Wiley-VCH, Weinheim, 2005).
3. D. Levesque, J.J. Weis, and J.P. Hansen, in Monte Carlo Methods in Statistical Physics, edited by K. Binder (Springer, Berlin, 1979), Vol. 7.
4. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, San Diego, 2002).
5. D.P. Landau and K. Binder, A Guide to Monte Carlo Simulations in Statistical Physics (Cambridge University Press, Cambridge, UK, 2005).
6. R.L. Scott and P.H. van Konynenburg, Discuss. Faraday Soc. 49, 89 (1970);
7. P.H. van Konynenburg and R.L. Scott, Philos. Trans. R. Soc. Ser. A 298, 495 (1980);
8. J.S. Rowlinson and F.L. Swinton, Liquids and Liquid Mixtures (Butterworths, London, 1982).
9. A. Bolz, U.K. Deiters, C.J. Peters, and T.W. de Loos, Pure Appl. Chem. 70, 2233 (1998).
10. D. Levesque and J.J. Weis, in The Monte Carlo Method in Condensed Matter Physics, edited by K. Binder (Springer, Berlin, 1979), Vol. 71.
11. B. Krause, H.J.P. Sijbesme, P. Münüklü, N.F.A. van der Vegt, and M. Wessling, Macromolecules 34, 8792 (2001).
12. S. Yip, editor, Handbook of Material Modeling (Springer, Berlin, 2005).
13. M.J. Kotelyanskii and D.Y. Theodorou, Simulation Method for Polymers (Marcel Dekker, New York, 2004).
14. B.M. Mognetti, L. Yelash, P. Virnau, W. Paul, K. Binder, M. Müller, and L.G. MacDowell, J. Chem. Phys. 128, 104501 (2008).
15. B.M. Mognetti, M. Oettel, L. Yelash, P. Virnau, W. Paul, and K. Binder, Phys. Rev. E 77, 041506 (2008).
16. L.D. Gelb and E.A. Müller, Fluid Phase Equilib. 203, 1 (2002);
17. S. Albo and E.A. Müller, J. Phys. Chem. B 107, 1672 (2003);
18. E.A. Müller and L.D. Gelb, Ind. Eng. Chem. Res. 42, 4123 (2003).
19. P. Virnau, M. Müller, L.G. MacDowell, and K. Binder, J. Chem. Phys. 121, 2169 (2004).
20. B.M. Mognetti, L. Yelash, P. Virnau, W. Paul, K. Binder, M. Müller, and L.G. MacDowell, J. Chem. Phys. 130, 044101 (2009) to appear; K. Binder, B.M. Mognetti, L.G. Macdowell, M. Oettel, W. Paul, P. Virnau, and L. Yelash, Macromol. Symposia, submitted.
21. D. Levesque, J.J. Weis, and J.P. Hansen, in Application of the Monte Carlo Method in Statistical Physics, edited by K. Binder (Springer, Berlin, 1984), Vol. 36.
22. B.M. Mognetti, P. Virnau, L. Yelash, A. Paul, K. Binder, M. Müller, and LG. MacDowell, Phys. Chem. Chem. Phys., DOI:10.1039/b818020m (2009).
23. G. Stell, J.C. Rasiaiah, and H. Narang, Mol. Phys. 27, 1392 (1974).
24. NIST website: http://webbook.nist.gov/chemistry/
25. T. Sato, M. Sugiyama, M. Misawa, S. Takata, T. Otomo, K. Itoh, K. Mori, and T. Fukunaga, J. Phys.: Condens. Matter 20, 104203 (2008).
26. K. Nishikawa, I. Tanaka, and Y. Amemiya, J. Phys. Chem. 100, 418 (1996).
27. R. Ishii, S. Okazaki, I. Okada, M. Furusaka, N. Watanabe, M. Misawa, and T. Fukunaga, J. Chem. Phys. 105, 7011 (1996).
28. J.E. Adams and A. Siavosh-Haghighi, J. Phys. Chem. B 106, 7973 (2002).
29. J.P. Hansen and I.R. McDonald, Theory of Simple Liquids (Academic, New York, 1986).
30. J.V. Sengers and M.R. Moldover, Phys. Lett. A 66, 44 (1978).
31. A. Pelissetto and E. Vicari, Phys. Rep. 368, 549 (2002).
32. J.G. Harris and K.H. Yung, J. Phys. Chem. 99, 12021 (1995).
33. C.S. Murthy, K. Singer, and I.R. McDonald, Mol. Phys. 44, 135 (1981).
34. S. Chiappini, M. Nardone, F.P. Ricci, and M.C. Bellissent-Funel, Mol. Phys. 89, 975 (1996);
35. P. Cipriani, M. Nardone, and F.P. Ricci, Physica B 241-243, 940 (1998);
36. P. Cipriani, M. Nardone, F.P. Ricci, and M.A. Ricci, Mol. Phys. 99, 301 (2001).
37. S. Murad, K.E. Gubbins, and C.G. Gray, Chem. Phys. Lett. 65, 187 (1979);
38. L.L. Lee, E. Assad, H.A. Kwong, T.H. Chung, and J.M. Haile, Physica 110A, 235 (1982);
39. S. Murad, K.E. Gubbins, and C.G. Gray, Chem. Phys. 81, 87 (1983).
40. L. Temleitner and L. Pusztai, J. Phys.: Condens. Matter 19, 335203 (2007).
41. C.L. Shukla, J.P. Hallett, AV. Popov, R. Hernandez, C.L. Liotta, and C.A. Eckert, J. Phys. Chem. B 110, 24101 (2006).
42. M.E. Fisher, Rev. Mod. Phys. 46, 597 (1974).
43. V. Privman, P.C. Hohenberg, and A. Aharony, in Phase Transitions and Critical Phenomena, edited by C. Domb and J.L. Lebowitz (Academic Press, New York, 1991), Vol. 14.
44. M.Caselle andM.Hasenbusch, J. Phys. A 30, 4963 (1997).
45. M.E. Fisher and S.-Y. Zinn, J. Phys. A 31, L629 (1998).
46. G. Zalczer, A. Bourgou, and D. Beysens, Phys. Rev. A 28, 440 (1983).