Quantum simulation of the heat capacity of water

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

Volumn 71, Issue 4, 2005, Pages

  Shinoda, Wataru ^a   Shiga, Motoyuki ^b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; QUANTUM MOLECULAR SYSTEMS; QUANTUM SIMULATIONS;

COMPUTER SIMULATION; CONVERGENCE OF NUMERICAL METHODS; MOLECULAR DYNAMICS; NATURAL FREQUENCIES; SPECIFIC HEAT; STATISTICAL MECHANICS; VIBRATIONS (MECHANICAL); WATER;

QUANTUM THEORY;

EID: 37649028156     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.71.041204     Document Type: Article

References (26)

1. A. Einstein, Ann. Phys. 22, 180 (1907).
2. K. R. Glaesemann and L. E. Fried, J. Chem. Phys. 117, 3020 (2002).
3. P. H. Berens, D. H. J. Mackay, G. M. White, and K. R. Wilson, J. Chem. Phys. 79, 2375 (1983).
4. M. G. Sceats and S. A. Rice, J. Chem. Phys. 72, 3248 (1980).
5. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Clarendon, Oxford, 1969).
6. M. E. Tuckerman, B. J. Berne, G. J. Martyna, and M. L. Klein, J. Chem. Phys. 99, 2796 (1993); J. Cao and G. J. Martyna, ibid. 104, 2028 (1996).
7. M. E. Tuckerman, B. J. Berne, G. J. Martyna, and M. L. Klein, J. Chem. Phys. 99, 2796 (1993); J. Cao and G. J. Martyna, ibid. 104, 2028 (1996).
8. M. Shiga, M. Tachikawa, and S. Miura, J. Chem. Phys. 115, 9149 (2001).
9. B. Chen, I. Ivanov, M. L. Klein, and M. Parrinello, Phys. Rev. Lett. 91, 215503 (2004).
10. J. Lobaugh and G. A. Voth, J. Chem. Phys. 106, 2400 (1997).
11. M. E. Tuckerman and A. Hughes, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998), p. 311.
12. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon Press, Oxford, 1987).
13. M. Tuckerman, G. J. Martyna, and B. J. Berne, J. Chem. Phys. 97, 1990 (1992).
14. For example, in case of liquid water at 300 K, the time step used for the update of reciprocal Ewald force was 1 fs, the update of short-range nonbonded force was 0.5 fs, the update of intramolecular force was 0.1 fs, and the update of the harmonic nearest-neighbor interactions along the polymer chain was 0.02 fs.
15. W. Shinoda and M. Mikami, J. Comput Chem. 24, 920 (2003).
16. M. Tachikawa and M. Shiga, J. Chem. Phys. 121, 5985 (2004).
17. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syveraud, JANAF Thermodynamic Tables, 3rd ed. (American Chemical Society and American Institute of Physics for the National Bureau of Standards, New York, 1985); J. Phys. Chem. Ref. Data 14, Suppl. 1, 1274, (1985).
18. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syveraud, JANAF Thermodynamic Tables, 3rd ed. (American Chemical Society and American Institute of Physics for the National Bureau of Standards, New York, 1985); J. Phys. Chem. Ref. Data 14, Suppl. 1, 1274, (1985).
19. M. Vidler and J. Tennyson, J. Chem. Phys. 113, 9766 (2000).
20. h at 250 K are evaluated using the heat of evaporation and the sublimation at 273 K together with the heat capacities around the respective states. Note that these cohesive energies are mostly dominated by the latent heat.
21. G. Hura, J. M. Sorenson, R. M. Glaeser, and T. Head-Gordon, J. Chem. Phys. 113, 9140 (2000).
22. E. Schwegler, J. C. Grossman, F. Gygi, and G. Galli, J. Chem. Phys. 121, 5400 (2004).
23. M. Takahashi and M. Imada, J. Phys. Soc. Jpn. 53, 963 (1984); 53, 3765 (1984).
24. M. Takahashi and M. Imada, J. Phys. Soc. Jpn. 53, 963 (1984); 53, 3765 (1984).
25. H. A. Stern and B. J. Berne, J. Chem. Phys. 115, 7622 (2001).
26. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 115, 10 758 (2001).