Calculation of bulk properties of liquids and supercritical fluids from pure theory

Abstract

Wouldn’t it be nice if we could determine the molar heat capacity or the viscosity of a liquid purely from theory, without ever using any experimental setup? We can!

References

1. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids, Clarendon Press, Oxford, 1987.
2. G. C. Lie, E. Clementi and M. Yoshimine, J. Chem. Phys., 1976, 64, 2314.
3. O. Matsuoka, E. Clementi and M. Yoshimine, J. Chem. Phys., 1976, 64, 1351.
4. B. Jönsson, G. Karlström and S. Romano, J. Chem. Phys., 1981, 74, 2897.
5. F. B. van Duijneveldt, J. G. C. M. van Duijenveldt-van de Rijdt and J. H. van Lenthe, Chem. Rev., 1994, 94, 1873.
6. E. M. Mas, K. Szalewicz, R. Bukowski and B. Jeziorski, J. Chem. Phys., 1997, 107, 4207.
7. I. Mayer, Int. J. Quant. Chem., 1998, 70, 41.
8. A. Famulari, M. Raimondi, M. Sironi and E. Gianinetti, Chem. Phys., 1998, 232, 289.
9. A. Famulari, R. Specchio, M. Sironi and M. Raimondi, J. Chem. Phys., 1998, 108, 3296.
10. C. Adamo and V. Barone, J. Chem. Phys., 1998, 108, 664.
11. J. E. Carpenter, W. T. Yets III, I. L. Carpenter and W. J. Hehre, J. Phys. Chem., 1990, 94, 443.
12. S. Swaminathan, R. J. Whitehead, E. Guth and D. L. Beveridge, J. Am. Chem. Soc., 1977, 99, 7817.
13. G. Steinebrunner, A. J. Dyson, B. Kirchner and H. Huber, J. Chem. Phys., 1998, 109, 3153 and references therein.
14. R. Eggenberger, H. Huber and M. Welker, Chem. Phys., 1994, 187, 317.
15. D. E. Woon, Chem. Phys. Lett., 1993, 204, 29.
16. E. Ermakova, J. Solca, H. Huber and D. Marx, Chem. Phys. Lett., 1995, 246, 204.
17. T. Pfleiderer, I. Waldner, H. Bertagnolli, K. Tölheide, B. Kirchner and H. Huber, unpublished work.
18. B. Kirchner, E. Ermakova, J. Solca and H. Huber, Chem. Eur. J., 1998, 4, 379.
19. B. Kirchner, E. Ermakova, G. Steinebrunner, A. Dyson and H. Huber, Mol. Phys., 1998, 94, 257.
20. E. Ermakova, J. Solca, H. Huber and M. Welker, J. Chem. Phys., 1995, 102, 4942.
21. J. Solca, A. J. Dyson, G. Steinebrunner, B. Kirchner and H. Huber, J. Chem. Phys., 1998, 108, 4107 and references therein.
22. K. B. Domański, O. Kitao and K. Nakanishi, Mol. Sim., 1994, 12, 343.
23. G. Steinebrunner, A. J. Dyson, B. Kirchner and H. Huber, Collect. Czech. Chem. Commun., 1998, 63, 1177.
24. S. Tsuzuki, T. Uchimaru, M. Mikami, K. Tanabe, T. Sako and S. Kuwajima, Chem. Phys. Lett., 1996, 255, 347.
25. A. K. Soper, F. Bruni and M. A. Ricci, J. Chem. Phys., 1997, 106, 247.
26. T. Tassaing, M.-C. Bellissent-Funel, B. Guillot and Y. Guissani, Europhys. Lett., 1998, 42, 265.
27. Y.-P. Liu, K. Kim, B. J. Berne, R. A. Friesner and S. W. Rick, J. Chem. Phys., 1998, 108, 4739.
28. G. Corongiu and E. Clementi, J. Chem. Phys., 1992, 97, 2030 and erratum J. Chem. Phys., 1992, 97, 8818.
29. M. Sprik, J. Hutter and M. Parrinello, J. Chem. Phys., 1996, 105, 1142.
30. P. L. Silvestrelli and M. Parrinello, unpublished work.
31. C. Millot, J.-C. Soetens, M. T. C. Martins Costa, M. P. Hodges and A. J. Stone, J. Phys. Chem. A, 1998, 102, 754.
32. A. Brodsky, Chem. Phys. Lett., 1996, 261, 563.
33. B. Guillot and Y. Guissani, J. Chem. Phys., 1998, 108, 10162.
34. A. K. Soper, personal communication.
35. M. Raimondi and A. Famulari, personal communication.
36. G. Corongiu, Int. J. Quant. Chem., 1992, 42, 1209.