Massively parallel molecular dynamics simulation of formation of ice-crystallite precursors in supercooled water: Incipient-nucleation behavior and role of system size

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

Volumn 92, Issue 3, 2015, Pages

  English, Niall J ^a   Tse, John S ^b  

^a UNIVERSITY COLLEGE DUBLIN   (Ireland)

^b UNIVERSITY OF SASKATCHEWAN   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLITE SIZE; CRYSTALLITES; ICE; NUCLEATION; SUPERCOOLING;

CONFIGURATIONAL ENERGY; DENSITY FLUCTUATION; KINETIC STABILITY; LOWER FREQUENCIES; MASSIVELY PARALLELS; MOLECULAR ARRANGEMENTS; NUCLEATION BEHAVIOR; SUPERCOOLED WATER;

MOLECULAR DYNAMICS;

EID: 84942475271     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.92.032132     Document Type: Article

References (54)

1. V. Holten, C. E. Bertrand, M. A. Anisimov, and J. V. Sengers, J. Chem. Phys. 136, 094507 (2012). 10.1063/1.3690497
2. O. Mishima, Nature 384, 546 (1996). 10.1038/384546a0
3. O. Mishima and H. E. Stanley, Nature 396, 329 (1998). 10.1038/24540
4. P. G. Debenedetti and H. E. Stanley, Phys. Today 56 (6), 40 (2003). 10.1063/1.1595053
5. P. H. Poole, F. Sciortino, U. Essmann, and H. E. Stanley, Nature 360, 324 (1992). 10.1038/360324a0
6. S. Harrington, R. Zhang, P. H. Poole, F. Sciortino, and H. E. Stanley, Phys. Rev. Lett. 78, 2409 (1997). 10.1103/PhysRevLett.78.2409
7. T. A. Kesselring, G. Franzese, S. V. Buldyrev, H. J. Herrmann, and H. E. Stanley, Sci. Rep. 2, 474 (2012). 10.1038/srep00474
8. Y. Liu, J. C. Palmer, A. Z. Panagiotopoulos, and P. G. Debenedetti, J. Chem. Phys. 137, 214505 (2012). 10.1063/1.4769126
9. F. Smallenburg, L. Filion, and F. Sciortino, Nature Phys. 10, 653 (2014). 10.1038/nphys3030
10. P. Gallo and F. Sciortino, Phys. Rev. Lett. 109, 177801 (2012). 10.1103/PhysRevLett.109.177801
11. A. Nilsson and L. G. M. Pettersson, Chem. Phys. 389, 1 (2011). 10.1016/j.chemphys.2011.07.021
12. A. Nilsson, C. Huang, and L. G. M. Pettersson, J. Mol. Liq. 176, 2 (2012). 10.1016/j.molliq.2012.06.021
13. L. Xu, F. Mallamace, Z. Yan, F. W. Starr, S. V. Buldyrev, and H. E. Stanley, Nat. Phys. 5, 565 (2009). 10.1038/nphys1328
14. J. C. Palmer, F. Martelli, Y. Liu, R. Car, A. Z. Panagiotopoulos, and P. G. Debenedetti, Nature 510, 385 (2014). 10.1038/nature13405
15. T. Yagasaki, M. Matsumoto, and H. Tanaka, Phys. Rev. E 89, 020301 (2014). 10.1103/PhysRevE.89.020301
16. P. H. Poole, R. K. Bowles, I. Saika-Voivod, and F. Sciortino, J. Chem. Phys. 138, 034505 (2013). 10.1063/1.4775738
17. A. K. Soper, J. Teixeira, and T. Head-Gordon, Proc. Natl. Acad. Sci. USA 107, E44 (2010). 10.1073/pnas.0912158107
18. 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. Ojamäe, A. P. Lyubartsev, S. Shin, L. G. M. Pettersson, and A. Nilsson, Proc. Natl. Acad. Sci. USA 107, E45 (2010). 10.1073/pnas.0913504107
19. G. N. I. Clark, G. L. Hora, J. Teixeira, A. K. Soper, and T. Head-Gordon, Proc. Natl. Acad. Sci. USA 107, 14003 (2010). 10.1073/pnas.1006599107
20. A. K. Soper, Pure Appl. Chem. 82, 1855 (2010). 10.1351/PAC-CON-09-12-16
21. D. T. Limmer and D. Chandler, J. Chem. Phys. 135, 134503 (2011). 10.1063/1.3643333
22. D. T. Limmer and D. Chandler, J. Chem. Phys. 137, 044509 (2012). 10.1063/1.4737907
23. D. T. Limmer and D. Chandler, J. Chem. Phys. 138, 214504 (2013). 10.1063/1.4807479
24. D. T. Limmer and D. Chandler, Faraday Discuss. 167, 485 (2013). 10.1039/c3fd00076a
25. N. J. English, P. G. Kusalik, and J. S. Tse, J. Chem. Phys. 139, 084508 (2013). 10.1063/1.4818876
26. D. T. Limmer and D. Chandler, Phys. Rev. E 91, 016301 (2015). 10.1103/PhysRevE.91.016301
27. T. D. Kühne and R. Z. Khaliullin, Nat. Commun. 4, 1450 (2013). 10.1038/ncomms2459
28. M. Matsumoto, S. Saito, and I. Ohmine, Nature 416, 409 (2002). 10.1038/416409a
29. E. B. Moore and V. Molinero, Nature 479, 506 (2011). 10.1038/nature10586
30. V. Molinero and E. B. Moore, J. Phys. Chem. B 113, 4008 (2009). 10.1021/jp805227c
31. E. B. Moore and V. Molinero, J. Chem. Phys. 132, 244504 (2010). 10.1063/1.3451112
32. S. K. Schnell, X. Liu, J.-M. Simon, A. Bardow, D. Bedeaux, T. J. H. Vlugt, and S. Kjelstrup, J. Phys. Chem. B 115, 10911 (2011). 10.1021/jp204347p
33. M. S. Gulam Razul and P. G. Kusalik, J. Chem. Phys. 134, 014710 (2011). 10.1063/1.3518984
34. A. Kawska, J. Brickmann, R. Kniep, O. Hochrein, and D. Zahn, J. Chem. Phys. 124, 024513 (2006). 10.1063/1.2145677
35. N. J. English and J. S. Tse, Phys. Rev. Lett. 106, 037801 (2011). 10.1103/PhysRevLett.106.037801
36. N. J. English and J. S. Tse, Phys. Rev. Lett. 103, 015901 (2009). 10.1103/PhysRevLett.103.015901
37. N. J. English, J. S. Tse, and D. J. Carey, Phys. Rev. B 80, 134306 (2009). 10.1103/PhysRevB.80.134306
38. N. J. English, Mol. Phys. 106, 1887 (2008). 10.1080/00268970802360348
39. N. J. English, M. Lauricella, and S. Meloni, J. Chem. Phys. 140, 204714 (2014). 10.1063/1.4879777
40. N. J. English, J. Chem. Phys. 141, 234501 (2014). 10.1063/1.4903786
41. N. J. English, Energies 6, 3072 (2013). 10.3390/en6063072
42. M. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Phys. 97, 1990 (1992). 10.1063/1.463137
43. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon Press, Oxford, 1987).
44. W. G. Hoover, Phys. Rev. A 31, 1695 (1985). 10.1103/PhysRevA.31.1695
45. H. C. Andersen, J. Comput. Phys. 52, 24 (1983). 10.1016/0021-9991(83)90014-1
46. L. A. Báez and P. Clancy, Ann. N. Y. Acad. Sci. 715, 177 (1994). 10.1111/j.1749-6632.1994.tb38833.x
47. L. A. Báez, Ph.D. thesis, Cornell University, 1996.
48. E. B. Moore, E. de la Llave, K. Welke, D. A. Scherlis, and V. Molinero, Phys. Chem. Chem. Phys. 12, 4124 (2010). 10.1039/b919724a
49. S. C. Mossop, Proc. Phys. Soc. B 68, 193 (1955). 10.1088/0370-1301/68/4/301
50. G. E. Walrafen, Y. C. Chu, and G. J. Piermarini, J. Phys. Chem. 100, 10363 (1996). 10.1021/jp960140o
51. G. Garberoglio, R. Vallauri, and G. Sutmann, J. Chem. Phys. 117, 3278 (2002). 10.1063/1.1493775
52. D. T. Limmer and D. Chandler, Proc. Natl. Acad. Sci. USA 111, 9413 (2014). 10.1073/pnas.1407277111
53. D. Bolmatov, V. V. Brazhkin, and K. Trachenko, Sci. Rep. 2, 421 (2012). 10.1038/srep00421
54. V. Agarwal and B. Peters, Solute precipitate nucleation: a review of theory and simulation advances, in Advances in Chemical Physics: Volume 155, edited by S. A. Rice and A. R. Dinner (Wiley, Hoboken, NJ, 2014), p. 97.