Changes of structure and dipole moment of water with temperature and pressure: A first principles study

Journal of Chemical Physics

Volumn 135, Issue 2, 2011, Pages

  Kang, Dongdong ^a   Dai, Jiayu ^a   Yuan, Jianmin ^a  

^a NATIONAL UNIVERSITY OF DEFENSE TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AMBIENT CONDITIONS; FIRST-PRINCIPLES STUDY; HIGHER TEMPERATURES; INTRAMOLECULAR CHARGE; LIQUID STATE; NETWORK COLLAPSE; STRENGTHENING EFFECT; STRUCTURE OF LIQUIDS; SUPERIONIC PHASE; WATER MOLECULE;

DIPOLE MOMENT; HYDROGEN; HYDROGEN BONDS; ISOTHERMS; LIQUIDS; MOLECULAR DYNAMICS; MOLECULES; POLARIZATION;

ELECTRIC DIPOLE MOMENTS;

EID: 79960544672     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3608412     Document Type: Article

References (57)

1. A. K. Soper, Science 297, 1288 (2002). 10.1126/science.297.5585.1288 (Pubitemid 34913157)
2. P. Ball, Nature (London) 452, 291 (2008). 10.1038/452291a (Pubitemid 351430777)
3. C. A. Angell, Science 319 582 (2008). 10.1126/science.1131939 (Pubitemid 351197054)
4. G. Malenkov, J. Phys.: Condens. Matter 21, 283101 (2009). 10.1088/0953-8984/21/28/283101
5. C. G. Salzmann, P. G. Radaelli, E. Mayer, and J. L. Finney, Phys. Rev. Lett. 103, 105701 (2009). 10.1103/PhysRevLett.103.105701
6. B. Militzer and H. F. Wilson, Phys. Rev. Lett. 105, 195701 (2010). 10.1103/PhysRevLett.105.195701
7. Ph. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L.. Nslund, T. K. Hirsch, L. Ojame, P. Glatzel, L. G. M. Pettersson, and A. Nilsson, Science 304, 995 (2004). 10.1126/science.1096205 (Pubitemid 38638094)
8. J. D. Smith, C. D. Cappa, K. R. Wilson, B. M. Messer, R. C. Cohen, and R. J. Saykally, Science 306, 851 (2004). 10.1126/science.1102560 (Pubitemid 39446989)
9. C. Huang, K. T. Wikfeldt, T. Tokushima, D. Nordlund, Y. Harada, U. Bergmann, M. Niebuhr, T. M. Weiss, Y. Horikawa, M. Leetmaa, M. P. Ljungberg, O. Takahashi, A. Lenz, L. Ojamae, A. P. Lyubartsev, S. Shin, L. G. M. Pettersson, and A. Nilsson, Proc. Natl. Acad. Sci. U.S.A. 106, 15214 (2009). 10.1073/pnas.0904743106
10. A. K. Soper, J. Teixeira, and T. Head-Gordon, Proc. Natl. Acad. Sci. U.S.A. 107, E44 (2010). 10.1073/pnas.0912158107
11. W. B. Hubbard, Science 214, 145 (1981). 10.1126/science.214.4517.145
12. A. K. Soper, J. Phys.: Condens. Matter 19, 335206 (2007). 10.1088/0953-8984/19/33/335206 (Pubitemid 47168257)
13. A. F. Goncharov and R. J. Hemley, Chem. Soc. Rev. 35, 899 (2006). 10.1039/b607523c (Pubitemid 44465575)
14. Th. Strassle, A. M. Saitta, Y. Le Godec, G. Hamel, S. Klotz, J. S. Loveday, and R. J. Nelmes, Phys. Rev. Lett. 96, 067801 (2006). 10.1103/PhysRevLett.96.067801 (Pubitemid 43271106)
15. G. Weck, J. Eggert, P. Loubeyre, N. Desbiens, E. Bourasseau, J.-B. Maillet, M. Mezouar, and M. Hanfland, Phys. Rev. B 80, 180202(R) (2009). 10.1103/PhysRevB.80.180202
16. Y. Katayama, T. Hattori, H. Saitoh, T. Ikeda, and K. Aoki, Phys. Rev. B 81, 014109 (2010). 10.1103/PhysRevB.81.014109
17. J. Y. Dai, Y. Hou, and J. M. Yuan, Phys. Rev. Lett. 104, 245001 (2010); 10.1103/PhysRevLett.104.245001
18. J. Y. Dai, Y. Hou, and J. M. Yuan, Astrophys. J. 721, 1158 (2010). 10.1088/0004-637X/721/2/1158
19. D. D. Kang, J. Y. Dai, Y. Hou, and Y. M. Yuan, J. Chem. Phys. 133, 014302 (2010). 10.1063/1.3462278
20. J. Y. Dai, and J. M. Yuan, Europhys. Lett. 88, 20001 (2009). 10.1209/0295-5075/88/20001
21. E. Schwegler, G. Galli, and F. Gygi, Phys. Rev. Lett. 84, 2429 (2000). 10.1103/PhysRevLett.84.2429
22. E. Schwegler, G. Galli, F. Gygi, and R. Q. Hood, Phys. Rev. Lett. 87, 265501 (2001). 10.1103/PhysRevLett.87.265501
23. C. Cavazzoni, G. L. Chiarotti, S. Scandolo, E. Tosatti, M. Bernasconi, and M. Parrinello, Science 283, 44 (1999). 10.1126/science.283.5398.44 (Pubitemid 29044839)
24. A. F. Goncharov, N. Goldman, L. E. Fried, J. C. Crowhurst, I-Feng W. Kuo, C. J. Mundy, and J. M. Zaug, Phys. Rev. Lett. 94, 125508 (2005). 10.1103/PhysRevLett.94.125508 (Pubitemid 40620558)
25. N. Goldman, L. E. Fried, I-Feng W. Kuo, and C. J. Mundy, Phys. Rev. Lett. 94, 217801 (2005). 10.1103/PhysRevLett.94.217801 (Pubitemid 41636707)
26. E. Schwegler, M. Sharma, F. Gygi, and G. Galli, Proc. Natl. Acad. Sci. U.S.A. 105, 14779 (2008). 10.1073/pnas.0808137105
27. T. R. Mattsson and M. P. Desjarlais, Phys. Rev. Lett. 97, 017801 (2006). 10.1103/PhysRevLett.97.017801 (Pubitemid 44024531)
28. M. French, T. R. Mattsson, N. Nettelmann, and R. Redmer, Phys. Rev. B 79, 054107 (2009). 10.1103/PhysRevB.79.054107
29. M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew, and M. Parrinello, Phys. Rev. Lett. 85, 3245 (2000). 10.1103/PhysRevLett.85.3245
30. P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. 82, 3308 (1999). 10.1103/PhysRevLett.82.3308
31. P. L. Silvestrelli and M. Parrinello, J. Chem. Phys. 111, 3572 (1999). 10.1063/1.479638
32. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997). 10.1103/PhysRevB.56.12847
33. P. L. Silvestrelli, N. Marzari, D. Vanderbilt, and M. Parrinello, Solid State Commun. 107, 7 (1998). 10.1016/S0038-1098(98)00175-6
34. M. Sharma, R. Resta, and R. Car, Phys. Rev. Lett. 98, 247401 (2007). 10.1103/PhysRevLett.98.247401 (Pubitemid 47139864)
35. W. Chen, M. Sharma, R. Resta, G. Galli, and R. Car, Phys. Rev. B 77, 245114 (2008). 10.1103/PhysRevB.77.245114
36. R. Scipioni, D. A. Schmidt, and M. Boero, J. Chem. Phys. 130, 024502 (2009). 10.1063/1.3054197
37. C. Dellago and M. M. Naor, Comput. Phys. Commun. 169, 36 (2005). 10.1016/j.cpc.2005.03.010 (Pubitemid 40890574)
38. M. Sharma, R. Resta, and R. Car, Phys. Rev. Lett. 95, 187401 (2005). 10.1103/PhysRevLett.95.187401 (Pubitemid 41777317)
39. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983). 10.1063/1.445869
40. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112 8910 (2000). 10.1063/1.481505
41. G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 128, 074506 (2008). 10.1063/1.2837299 (Pubitemid 351304958)
42. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
43. CPMD version 3.13.2, http://www.cpmd.org/, Copyright IBM Corp 1990-2008, Copyright MPI fr Festkrperforschung Stuttgart 1997-2001.
44. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
45. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
46. J. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. 120, 300 (2004). 10.1063/1.1630560
47. N. Troullier and J. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
48. G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992). 10.1063/1.463940
49. J. R. Errington and P. G. Debenedetti, Nature (London) 409, 318 (2001). 10.1038/35053024 (Pubitemid 32151231)
50. J. M. Sorenson, G. Hura, R. M. Glaeser, and T. Head-Gordon, J. Chem. Phys. 113, 9149 (2000). 10.1063/1.1319615 (Pubitemid 32033381)
51. A. K. Soper, Chem. Phys. 258, 121 (2000). 10.1016/S0301-0104(00)00179-8
52. K. Ichikawa, Y. Kameda, T. Yamaguchi, H. Wakita, and M. Misawa, Mol. Phys. 73, 79 (1991). 10.1080/00268979100101071
53. T. Ikeda, Y. Katayama, H. Saitoh, and K. Aoki, J. Chem. Phys. 132, 121102 (2010). 10.1063/1.3374812
54. C. Caleman and D. van der Spoel, J. Chem. Phys. 125, 154508 (2006). 10.1063/1.2357591 (Pubitemid 44601815)
55. Y. S. Badyal, M.-L. Saboungi, D. L. Price, S. D. Shastri, D. R. Haeffner, and A. K. Soper, J. Chem. Phys. 112, 9206 (2000). 10.1063/1.481541
56. S. A. Clough, Y. Beers, G. P. Klein, and L. S. Rothman, J. Chem. Phys. 59, 2254 (1973). 10.1063/1.1680328
57. E. Katoh, H. Yamawaki, H. Fujihisa, M. Sakasita, and K. Aoki, Science 295, 1264 (2002). 10.1126/science.1067746 (Pubitemid 34157612)