Gas-liquid coexistence properties from reference hypernetted chain theory for linear polar solvents

Journal of Physical Chemistry B

Volumn 101, Issue 8, 1997, Pages 1451-1459

  Anta, J A ^a   Lomba, E ^a   Alvarez, M ^a   Lombardero, M ^a,b   Martin C ^a,b  

^a INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

^b UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; CHLORINE COMPOUNDS; COMPUTER SIMULATION; INTEGRAL EQUATIONS; MATHEMATICAL MODELS; MONTE CARLO METHODS; NEUTRON DIFFRACTION; PHASE COMPOSITION; PHYSICAL PROPERTIES; SOLVENTS; X RAY DIFFRACTION ANALYSIS;

GAS LIQUID COEXISTENCE PROPERTIES; HYDROGEN CHLORIDE; LENNARD-JONES MODELS; LINEAR POLAR SOLVENTS; REFERENCE HYPERNETTED CHAIN THEORY; THREE CENTER LINEAR MODEL;

MOLECULAR STRUCTURE;

EID: 0031076896     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9629708     Document Type: Article

References (37)

1. Hansen. J. P.; McDonald, I. R. Theory of Simple Liquids; Academic: New YorK, 1986.
2. Rosenfeld, Y.; Ashcroft, N. W. Phys. Rev. A 1979, 20, 1208.
3. Lado, F. J. Chem. Phys. 1984, 81, 4592.
4. Lombardero, M.; Martín, C.; Lomba, E. J. Chem. Phys. 1992, 97, 2724.
5. Lombardero, M.; Martín, C.; Lomba, E. Mol. PhYs. 1994, 87, 1313.
6. Harris, J. G.; Yung, K. H. J. Phys. Chem. 1995, 99, 12021.
7. Panagiotopoulos, A. Z. Mol. Phys. 1987, 61, 813.
8. Panagiotopoulos, A. Z. Mol. Sim. 1992, 9, 1.
9. Martín, C.; Lomba, E.; Lombardero, M.; Lado, F.; Høye, J. S. J. Chem. Phys. 1994, 700, 1599.
10. Fries, P. H.; Kunz, W.; Calmettes, P.; Turq, P. J. Chem. Phys. 1994, 101, 554.
11. Anta, J. A.; Lomba, E.; Lombardero, M.; Martiøn, C. J. Chem. Phys. 1996, 705, 4265.
12. Edwards, D. M. F.; Madden, P. A.; McDonald, I. R. Mol. Phys. 1984, 57, 1141.
13. Anta, J. A.; Lomba, E.; Martín, C.; Lombardero, M.; Lado, F. Mol. Phys. 1995, 84, 743.
14. Martín, C.; Lombardero, M.; Alvarez, M.; Lomba, E. J. Chem. Phys. 1995, 702, 2092.
15. Alvarez, M.; Lomba, E.; Martín, C.; Lombardero, M. J. Chem. Phys. 1995, 103, 3680.
16. Lado, F. Mol. Phys. 1982, 47, 283.
17. Verlet, L. Mol. Phys. 1980, 41, 183.
18. Labík, S.; Malijevský, A.; Smith, W. R. Mol. Phys. 1991, 73, 87.
19. Ng, K. J. Chem. Phys. 1974, 61, 2680.
20. Barker, J. A.; Watts, R. O. Chem. Phys. Lett. 1969, 3, 144.
21. Hirschfelder, J. O.; Curtiss, C. F.; Bird, R. B. Molecular Theory of Gases and Liquids; Wiley: New York, 1954.
22. Pitzer, K. S. J. Am. Chem. Soc. 1955, 77, 3427.
23. Patey, G. N.; Levesque, D.; Weis, J. J. Mol. Phys. 1986, 57, 337.
24. Lovesey, S. W. Theory of Neutron Scattering from Condensed Matter. Clarendon Press: Oxford, 1984.
25. International Tables for X-ray Crystallography: The Kynoch Press: Birmingham, England, 1974; p 99.
26. Narten, A. H. J. Chem. Phys: 1979, 70, 299.
27. -2(k), with fe(k) = Σifi(k)/ΣiZi, is related to the intermolecular X-ray structure factor as equation presented
28. Andreani, C.; Nardone, M.; Ricci, F. P.; Soper, K. A. Phys. Rev. A 1992, 46, 4709.
29. Weis, J. J.; Levesque, D. Phys. Rev. A 1976, 13, 450.
30. Böhm, H. J.; McDonald, I. R.; Madden, P. A. Mol. Phys. 1983, 49, 347.
31. Bertagnolli, H.; Chieux, P.; Zeidler, M. D. Mol. Phys. 1976, 32, 759.
32. DL POLY is a package of molecular simulation routines written by W. Smith and T. R. Forester, Copyright the Engineering and Physical Sciences Research Council acting through its Daresbury and Rutherford Appleton Laboratory at Daresbury Laboratory 1994.
33. Lado, F,; Alvarez, M.; tomba, E.; Martin, C.; Lombardero, M. To be published.
34. International Critical Tables; National Research Council, McGraw-Hill: New York, 1929.
35. Francesconi, A. Z.; Franck, E. U.; Lentz, H. Ber. Bunsenges. Phys. Chem. 1975, 79, 897.
36. Howard, P. B.; Wadsö, I. Acta Chem. Scand. 1970, 24, 145.
37. Theory of Molecular Fluids; Gray, C. G., Gubbins, K. E., Eds.; Clarendon Press: Oxford, 1984; Appendix D.