Thermodynamic perturbation theory for associating fluids with small bond angles: Effects of steric hindrance, ring formation, and double bonding

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

Volumn 87, Issue 5, 2013, Pages

  Marshall, Bennett D ^a   Chapman, Walter G ^a  

^a Rice University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASSOCIATING FLUIDS; BOND ANGLE; INTERNAL ENERGIES; MONTE CARLO SIMULATIONS; PERTURBATION THEORY; RING FORMATION; STERIC HINDRANCES; THERMODYNAMIC PERTURBATION THEORY;

CHEMICAL REACTIONS;

MONTE CARLO METHODS;

SOLUTION AND SOLUBILITY;

BINDING SITE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ENERGY TRANSFER; FLOW KINETICS; PHASE TRANSITION; PROCEDURES; SOLUTION AND SOLUBILITY; STATISTICAL MODEL;

BINDING SITES; COMPUTER SIMULATION; ENERGY TRANSFER; MODELS, CHEMICAL; MODELS, MOLECULAR; MODELS, STATISTICAL; PHASE TRANSITION; RHEOLOGY; SOLUTIONS;

EID: 84878479336     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.87.052307     Document Type: Article

References (40)

1. W. G. Chapman, K. E. Gubbins, G. Jackson, and M. Radosz, Fluid Phase Equilib. FPEQDT 0378-3812 10.1016/0378-3812(89)80308-5 52, 31 (1989). (Pubitemid 20652382)
2. W. G. Chapman, Ph.D. thesis, Cornell University, 1988.
3. W. G. Chapman, G. Jackson, and K. E. Gubbins, Mol. Phys. MOPHAM 0026-8976 10.1080/00268978800101601 65, 1057 (1988).
4. M. Wertheim, J. Stat. Phys. JSTPBS 0022-4715 10.1007/BF01017362 35, 19 (1984).
5. M. Wertheim, J. Stat. Phys. JSTPBS 0022-4715 10.1007/BF01017363 35, 35 (1984).
6. M. Wertheim, J. Stat. Phys. JSTPBS 0022-4715 10.1007/BF01127721 42, 459 (1986).
7. M. Wertheim, J. Stat. Phys. JSTPBS 0022-4715 10.1007/BF01127722 42, 477 (1986).
8. M. Wertheim, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.453326 87, 7323 (1987).
9. E. Bianchi, R. Blaak, and C. N. Likos, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/c0cp02296a 13, 6397 (2011).
10. Q. Chen, S. C. Bae, and S. Granick, Nature 10.1038/nature09713 469, 381 (2011).
11. F. Romano and F. Sciortino, Nat. Mater. 10.1038/nmat2975 10, 171 (2011).
12. S. C. Glotzer and M. J. Solomon, Nat. Mater. 10.1038/nmat1949 6, 557 (2007).
13. E. Bianchi, J. Largo, P. Tartaglia, E. Zaccarelli, and F. Sciortino, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.168301 97, 168301 (2006). (Pubitemid 44583235)
14. J. Russo, J. Tavares, P. Teixeira, M. M. T. da Gama, and F. Sciortino, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3605703 135, 034501 (2011).
15. Y. Kalyuzhnyi, H. Docherty, and P. Cummings, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3459098 133, 044502 (2010).
16. Y. Kalyuzhnyi, H. Docherty, and P. Cummings, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3604819 135, 014501 (2011).
17. B. D. Marshall, D. Ballal, and W. G. Chapman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4751480 137, 104909 (2012).
18. B. D. Marshall and W. G. Chapman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4776759 138, 044901 (2013).
19. R. P. Sear and G. Jackson, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979400100734 82, 1033 (1994).
20. R. P. Sear and G. Jackson, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.50.386 50, 386 (1994).
21. P. J. Flory, Statistical Mechanics of Chain Molecules (Interscience Publishers, New York, 1969).
22. N. G. Almarza, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.86.030101 86, 030101 (2012).
23. J. M. Tavares, L. Rovigatti, and F. Sciortino, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4737930 137, 044901 (2012).
24. E. Zaccarelli, S. Buldyrev, E. La Nave, A. Moreno, I. Saika-Voivod, F. Sciortino, and P. Tartaglia, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.218301 94, 218301 (2005). (Pubitemid 41636713)
25. W. Bol, Mol. Phys. MOPHAM 0026-8976 10.1080/00268978200100461 45, 605 (1982).
26. N. Kern and D. Frenkel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1569473 118, 9882 (2003).
27. J. Chang and S. I. Sandler, Mol. Phys. MOPHAM 0026-8976 10.1080/00268979400100491 81, 735 (1994).
28. O. Mazonka, arXiv: 1205.1396v1 (2012).
29. F. Sciortino, E. Bianchi, J. F. Douglas, and P. Tartaglia, J. Chem. Phys. 10.1063/1.2730797 126, 194903 (2007). (Pubitemid 46794151)
30. J. M. Tavares, P. Teixeira, and M. T. da Gama, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970902852616 107, 453 (2009).
31. P. Bryk, S. Sokowski, and O. Pizio, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2212944 125, 024909 (2006). (Pubitemid 44079162)
32. A. Bymaster and W. Chapman, J. Chem. Phys. B 10.1021/jp102677m 114, 12298 (2010).
33. N. Gnan, D. d. l. Heras, J. M. Tavares, M. M. T. d. Gama, and F. Sciortino, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4746428 137, 084704 (2012).
34. B. D. Marshall, K. R. Cox, and W. G. Chapman, J. Phys. Chem. C 10.1021/jp304634w 116, 17641 (2012).
35. B. D. Marshall, A. J. García-Cuéllar, and W. G. Chapman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3703015 136, 154103 (2012).
36. B. D. Marshall, A. J. García-Cuéllar, and W. G. Chapman, Mol. Phys. 10.1080/00268976.2012.683889 110, 2927 (2012).
37. C. J. Segura, W. G. Chapman, and K. P. Shukla, Mol. Phys. 10.1080/002689797172110 90, 759 (1997).
38. Y. X. Yu and J. Wu, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1463435 116, 7094 (2002). (Pubitemid 34537092)
39. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, New York, 2001).
40. H. Goldstein, C. Poole, Jr., and J. Safko, Classical Mechanics, 3rd ed. (Addison-Wesley, San Francisco, 2002).