Analysis of the hydrogen-bonded structure of water from ambient to supercritical conditions

Journal of Chemical Physics

Volumn 108, Issue 20, 1998, Pages 8528-8540

  Jedlovszky, P ^a,b,f   Brodholt, J P ^c   Bruni, F ^d   Ricci, M A ^d   Soper, A K ^e   Vallauri, R ^a  

^a UNIVERSITY OF TRENTO   (Italy)

^b CTRL RES INSTITUTE FOR CHEMISTRY   (Hungary)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

^d INFM   (Italy)

^e RUTHERFORD APPLETON LABORATORY   (United Kingdom)

^f CITY UNIVERSITY OF NEW YORK   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ANALYSIS; COMPUTER SIMULATION; CORRELATION METHODS; FUNCTIONS; HYDROGEN BONDS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; THERMODYNAMICS; WATER;

PARTIAL PAIR CORRELATION FUNCTIONS; REVERSE MONTE CARLO SIMULATION; SUPERCRITICAL CONDITIONS; THERMODYNAMIC STATES;

MOLECULAR STRUCTURE;

EID: 0032072663     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476282     Document Type: Article

References (29)

1. P. Postorino, R. H. Tromp, M. A. Ricci, A. K. Soper, and G. W. Neilson, Nature (London) 366, 668 (1993); A. Fontana, M. Nardone, and M. A. Ricci, J. Chem. Phys. 102, 6975 (1995); N. Matubayasi, C. Wakai, and M. Nakahara, Phys. Rev. Lett. 78, 2573 (1997).
2. P. Postorino, R. H. Tromp, M. A. Ricci, A. K. Soper, and G. W. Neilson, Nature (London) 366, 668 (1993); A. Fontana, M. Nardone, and M. A. Ricci, J. Chem. Phys. 102, 6975 (1995); N. Matubayasi, C. Wakai, and M. Nakahara, Phys. Rev. Lett. 78, 2573 (1997).
3. P. Postorino, R. H. Tromp, M. A. Ricci, A. K. Soper, and G. W. Neilson, Nature (London) 366, 668 (1993); A. Fontana, M. Nardone, and M. A. Ricci, J. Chem. Phys. 102, 6975 (1995); N. Matubayasi, C. Wakai, and M. Nakahara, Phys. Rev. Lett. 78, 2573 (1997).
4. E. S. Fois, M. Sprik, and M. Parrinello, Chem. Phys. Lett. 223, 411 (1994).
5. A. G. Kalinichev and J. D. Bass, Chem. Phys. Lett. 231, 301 (1994).
6. Yu. E. Gorbaty and A. G. Kalinichev, J. Phys. Chem. 99, 5336 (1995).
7. A. A. Chialvo and P. T. Cummings, J. Phys. Chem. 100, 1309 (1996).
8. I. M. Svishchev, P. G. Kusalik, J. Wang, and R. J. Boyd, J. Chem. Phys. 105, 4742 (1996).
9. F. Bruni, M. A. Ricci, and A. K. Soper. Phys. Rev. B 54, 11876 (1996).
10. A. K. Soper, F. Bruni, and M. A. Ricci, J. Chem. Phys. 106, 247 (1997).
11. J. M. L. Penninger, M. Radosz, M. A. McHugh, and V. J. Krukonis, Supercritical Fluid Techniques (Elsevier, New York, 1985).
12. Supercritical Fluid Science and Technology, edited by K. P. Johnston, J. M. L. Penninger (American Chemical Society, Washington, DC, 1989).
13. J. P. Brodholt, M. Sampoli, and R. Vallauri, Mol. Phys. 86, 149 (1995).
14. A. A. Chialvo and P. T. Cummings, J. Chem. Phys. 105, 8274 (1996).
15. S. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
16. R. L. McGreevy and L. Pusztai, Mol. Simul. 1, 359 (1988).
17. P. Jedlovszky, I. Bakó, G. Pálinkás, T. Radnai, and A. K. Soper, J. Chem., Phys. 105, 245 (1996).
18. P. Jedlovszky and R. Vallauri, J. Chem. Phys. 105, 2391 (1996).
19. F. H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974).
20. S. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, in Intermolecular Forces: Proceedings of the Fourteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry, edited by B. Pullman (Reidel, Dordrecht, 1981), pp. 331-342.
21. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
22. P. Jedlovszky and R. Vallauri, J. Chem. Phys. 107, 10166 (1997).
23. A. H. Narten, M. D. Danford, and H. A. Levy, Discuss. Faraday Soc. 43, 97 (1967).
24. I. M. Svishcnev and P. G. Kusalik, J. Chem. Phys. 99, 3049 (1993).
25. A. Geiger, F. H. Stillinger, and A. Rahman, J Chem. Phys. 70, 4185 (1979).
26. H. E. Stanley and J. Teixeira, J. Chem. Phys. 73, 3404 (1980).
27. M. Mezei, Mol. Phys. 52, 1003 (1984).
28. R. L. Blumberg, H. E. Stanley, A. Geiger, and P. Mausbach, J. Chem. Phys. 80, 5230 (1984).
29. G. Pálinkás and P. Jedlovszky, Chem. Phys. 185, 173 (1994).