Effects of surface interactions on heterogeneous ice nucleation for a monatomic water model

Journal of Chemical Physics

Volumn 141, Issue 8, 2014, Pages

  Reinhardt, Aleks ^a   Doye, Jonathan P K ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

LIQUIDS; MONTE CARLO METHODS; NUCLEATION;

HETEROGENEOUS NUCLEATION; HYBRID MONTE CARLO SIMULATIONS; INTERACTION STRENGTH; INTERFACIAL FREE ENERGY; MICROSCOPIC MECHANISMS; ORIENTATIONAL ORDERINGS; STRUCTURED SURFACES; SURFACE INTERACTIONS;

ICE;

EID: 84906861604     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4892804     Document Type: Article

References (107)

1. D. E. Hagen, R. J. Anderson, and J. L. Kassner, J. Atmos. Sci. 38, 1236 (1981); 10.1175/1520-0469(1981)038<1236:hcnrmf>2.0.co;2
2. M. Toner, E. G. Cravalho, and M. Karel, J. Appl. Phys. 67, 1582 (1990); 10.1063/1.345670
3. D. W. Oxtoby, J. Phys.: Condens. Matter 4, 7627 (1992); 10.1088/0953-8984/4/38/001
4. J. O. Karlsson, E. G. Cravalho, I. H. B. Rinkes, R. G. Tompkins, M. L. Yarmush, and M. Toner, Biophys. J. 65, 2524 (1993); 10.1016/S0006-3495(93)81319- 5
5. M. B. Baker, Science 276, 1072 (1997); 10.1126/science.276.5315.1072
6. K. Sassen, and S. Benson, Geophys. Res. Lett. 27, 521, doi: 10.1029/1999GL010883 (2000);
7. P. G. Debenedetti, J. Phys.: Condens. Matter 15, R1669 (2003); 10.1088/0953-8984/15/45/R01
8. K. E. Zachariassen, E. Kristiansen, S. A. Pedersen, and H. T. Hammel, Cryobiology 48, 309 (2004); 10.1016/j.cryobiol.2004.02.005
9. S. Benz, K. Megahed, O. Möhler, H. Saathoff, R. Wagner, and U. Schurath, J. Photochem. Photobiol. A 176, 208 (2005); 10.1016/j.jphotochem.2005. 08.026
10. D. A. Hegg, and M. B. Baker, Rep. Prog. Phys. 72, 056801 (2009); 10.1088/0034-4885/72/5/056801
11. P. Spichtinger, and D. J. Cziczo, J. Geophys. Res. 115, D14208, doi: 10.1029/2009JD012168 (2010);
12. G. John Morris, E. Acton, B. J. Murray, and F. Fonseca, Cryobiology 64, 71 (2012); 10.1016/j.cryobiol.2011.12.002
13. B. J. Murray, S. L. Broadley, and G. J. Morris, Fuel 90, 433 (2011); 10.1016/j.fuel.2010.08.018
14. V. I. Khvorostyanov, and J. A. Curry, Atmos. Chem. Phys. 12, 9275 (2012); 10.5194/acp-12-9275-2012
15. T. Bartels-Rausch, V. Bergeron, J. H. E. Cartwright, R. Escribano, J. L. Finney, H. Grothe, P. J. Gutiérrez, J. Haapala, W. F. Kuhs, J. B. C. Pettersson, S. D. Price, C. I. Sainz-Díaz, D. J. Stokes, G. Strazzulla, E. S. Thomson, H. Trinks, and N. Uras-Aytemiz, Rev. Mod. Phys. 84, 885 (2012). 10.1103/RevModPhys.84.885
16. B. J. Murray, D. O'Sullivan, J. D. Atkinson, and M. E. Webb, Chem. Soc. Rev. 41, 6519 (2012). 10.1039/C2CS35200A
17. T. Bartels-Rausch, Nature (London) 494, 27 (2013). 10.1038/494027a
18. M. Matsumoto, S. Saito, and I. Ohmine, Nature (London) 416, 409 (2002); 10.1038/416409a
19. R. Radhakrishnan and B. L. Trout, J. Am. Chem. Soc. 125, 7743 (2003); 10.1021/ja0211252
20. R. Radhakrishnan and B. L. Trout, Phys. Rev. Lett. 90, 158301 (2003); 10.1103/PhysRevLett.90.158301
21. D. Quigley and P. M. Rodger, J. Chem. Phys. 128, 154518 (2008); 10.1063/1.2888999
22. A. V. Brukhno, J. Anwar, R. Davidchack, and R. Handel, J. Phys.: Condens. Matter 20, 494243 (2008); 10.1088/0953-8984/20/49/494243
23. E. B. Moore and V. Molinero, J. Chem. Phys. 132, 244504 (2010); 10.1063/1.3451112
24. E. B. Moore and V. Molinero, Nature (London) 479, 506 (2011); 10.1038/nature10586
25. E. B. Moore and V. Molinero, Phys. Chem. Chem. Phys. 13, 20008 (2011); 10.1039/C1CP22022E
26. T. Li, D. Donadio, G. Russo, and G. Galli, Phys. Chem. Chem. Phys. 13, 19807 (2011); 10.1039/C1CP22167A
27. T. Li, D. Donadio, and G. Galli, Nat. Commun. 4, 1887 (2013); 10.1038/ncomms2918
28. P. Geiger and C. Dellago, J. Chem. Phys. 139, 164105 (2013). 10.1063/1.4825111
29. A. Reinhardt, J. P. K. Doye, E. G. Noya, and C. Vega, J. Chem. Phys. 137, 194504 (2012). 10.1063/1.4766362
30. A. Reinhardt and J. P. K. Doye, J. Chem. Phys. 136, 054501 (2012). 10.1063/1.3677192
31. A. Reinhardt and J. P. K. Doye, J. Chem. Phys. 139, 096102 (2013). 10.1063/1.4819898
32. E. Sanz, C. Vega, J. R. Espinosa, R. Caballero-Bernal, J. L. F. Abascal, and C. Valeriani, J. Am. Chem. Soc. 135, 15008 (2013). 10.1021/ja4028814
33. A. J. Heymsfield, G. Thompson, H. Morrison, A. Bansemer, R. M. Rasmussen, P. Minnis, Z. Wang, and D. Zhang, Science 333, 77 (2011). 10.1126/science. 1202851
34. C. Marcolli, Atmos. Chem. Phys. 14, 2071 (2014). 10.5194/acp-14-2071-2014
35. J. D. Atkinson, B. J. Murray, M. T. Woodhouse, T. F. Whale, K. J. Baustian, K. S. Carslaw, S. Dobbie, D. O'Sullivan, and T. L. Malkin, Nature (London) 498, 355 (2013). 10.1038/nature12278
36. L. A. Ladino Moreno, O. Stetzer, and U. Lohmann, Atmos. Chem. Phys. 13, 9745 (2013). 10.5194/acp-13-9745-2013
37. L. Vrbka and P. Jungwirth, J. Phys. Chem. B 110, 18126 (2006); 10.1021/jp064021c
38. L. Vrbka and P. Jungwirth, J. Mol. Liq. 134, 64 (2007); 10.1016/j.molliq.2006.12.011
39. E. Pluhařová, L. Vrbka, and P. Jungwirth, J. Phys. Chem. C 114, 7831 (2010). 10.1021/jp9090238
40. Y. Lü, X. Zhang, and M. Chen, J. Phys. Chem. B 117, 10241 (2013). 10.1021/jp404403k
41. S. J. Cox, S. M. Kathmann, J. A. Purton, M. J. Gillan, and A. Michaelides, Phys. Chem. Chem. Phys. 14, 7944 (2012). 10.1039/C2CP23438F
42. S. J. Cox, Z. Raza, S. M. Kathmann, B. Slater, and A. Michaelides, Faraday Discuss. 167, 389 (2013). 10.1039/C3FD00059A
43. K. Raghavan, K. Foster, K. Motakabbir, and M. Berkowitz, J. Chem. Phys. 94, 2110 (1991). 10.1063/1.459934
44. J. Carrasco, B. Santra, J. Klimeš, and A. Michaelides, Phys. Rev. Lett. 106, 026101 (2011). 10.1103/PhysRevLett.106.026101
45. X. X. Zhang, Y. J. Lü, and M. Chen, Mol. Phys. 111, 3808 (2013). 10.1080/00268976.2013.793830
46. J. Y. Yan and G. N. Patey, J. Phys. Chem. Lett. 2, 2555 (2011); 10.1021/jz201113m
47. J. Y. Yan and G. N. Patey, J. Phys. Chem. A 116, 7057 (2012); 10.1021/jp3039187
48. J. Y. Yan and G. N. Patey, J. Chem. Phys. 139, 144501 (2013). 10.1063/1.4824139
49. 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
50. E. González Solveyra, E. de la Llave, D. A. Scherlis, and V. Molinero, J. Phys. Chem. B 115, 14196 (2011); 10.1021/jp205008w
51. J. C. Johnston and V. Molinero, J. Am. Chem. Soc. 134, 6650 (2012). 10.1021/ja210878c
52. L. Lupi, A. Hudait, and V. Molinero, J. Am. Chem. Soc. 136, 3156 (2014). 10.1021/ja411507a
53. L. Lupi and V. Molinero, " Does hydrophilicity of carbon particles improve their ice nucleation ability? " J. Phys. Chem. A. 10.1021/jp4118375
54. J. K. Singh and F. Müller-Plathe, Appl. Phys. Lett. 104, 021603 (2014). 10.1063/1.4862257
55. R. A. Nistor, T. E. Markland, and B. J. Berne, J. Phys. Chem. B 118, 752 (2014). 10.1021/jp408832b
56. R. P. Sear, J. Phys.: Condens. Matter 19, 033101 (2007). 10.1088/0953-8984/19/3/033101
57. T. Young, Philos. Trans. R. Soc. London 95, 65 (1805). 10.1098/rstl.1805.0005
58. D. Bonn and D. Ross, Rep. Prog. Phys. 64, 1085 (2001). 10.1088/0034-4885/64/9/202
59. B. Vonnegut, J. Appl. Phys. 18, 593 (1947); 10.1063/1.1697813
60. B. Vonnegut, Chem. Rev. 44, 277 (1949). 10.1021/cr60138a003
61. D. Turnbull and B. Vonnegut, Ind. Eng. Chem. 44, 1292 (1952). 10.1021/ie50510a031
62. J. H. Taylor and B. N. Hale, Phys. Rev. B 47, 9732 (1993); 10.1103/PhysRevB.47.9732
63. B. N. Hale and J. Kiefer, J. Chem. Phys. 73, 923 (1980); 10.1063/1.440211
64. R. C. Ward, J. M. Holdman, and B. N. Hale, J. Chem. Phys. 77, 3198 (1982). 10.1063/1.444194
65. J. Wieringa and I. Holleman, Meteorol. Z. 15, 659 (2006). 10.1127/0941-2948/2006/0147
66. J. P. Mithen and R. P. Sear, EPL 105, 18004 (2014); 10.1209/0295-5075/ 105/18004
67. J. P. Mithen and R. P. Sear, J. Chem. Phys. 140, 084504 (2014). 10.1063/1.4866035
68. D. W. Oxtoby, Acc. Chem. Res. 31, 91 (1998); 10.1021/ar9702278
69. J. Anwar and D. Zahn, Angew. Chem., Int. Ed. 50, 1996 (2011); 10.1002/anie.201000463
70. R. P. Sear, Int. Mater. Rev. 57, 328 (2012). 10.1179/1743280411Y. 0000000015
71. R. G. Pereyra, I. Szleifer, and M. A. Carignano, J. Chem. Phys. 135, 034508 (2011). 10.1063/1.3613672
72. P. A. Thiel and T. E. Madey, Surf. Sci. Rep. 7, 211 (1987); 10.1016/0167-5729(87)90001-X
73. M. A. Henderson, Surf. Sci. Rep. 46, 1 (2002); 10.1016/S0167-5729(01) 00020-6
74. A. Hodgson and S. Haq, Surf. Sci. Rep. 64, 381 (2009); 10.1016/j.surfrep.2009.07.001
75. J. Carrasco, A. Hodgson, and A. Michaelides, Nat. Mater. 11, 667 (2012). 10.1038/nmat3354
76. J. Goniakowski, F. Finocchi, and C. Noguera, Rep. Prog. Phys. 71, 016501 (2008). 10.1088/0034-4885/71/1/016501
77. V. Molinero and E. B. Moore, J. Phys. Chem. B 113, 4008 (2009). 10.1021/jp805227c
78. S. Duane, A. D. Kennedy, B. J. Pendleton, and D. Roweth, Phys. Lett. B 195, 216 (1987); 10.1016/0370-2693(87)91197-X
79. D. W. Heermann, P. Nielaba, and M. Rovere, Comput. Phys. Commun. 60, 311 (1990); 10.1016/0010-4655(90)90030-5
80. B. Mehlig, D. W. Heermann, and B. M. Forrest, Phys. Rev. B 45, 679 (1992); 10.1103/PhysRevB.45.679
81. A. Brass, B. J. Pendleton, Y. Chen, and B. Robson, Biopolymers 33, 1307 (1993). 10.1002/bip.360330815
82. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications, 2nd ed. (Elsevier Academic Press, London, 2002).
83. R. Eppenga and D. Frenkel, Mol. Phys. 52, 1303 (1984). 10.1080/00268978400101951
84. D. T. Limmer and D. Chandler, J. Chem. Phys. 138, 214504 (2013). 10.1063/1.4807479
85. H. Wu, A. Borhan, and K. A. Fichthorn, J. Chem. Phys. 133, 054704 (2010); 10.1063/1.3464484
86. G. Sun, N. Giovambattista, E. Wang, and L. Xu, Soft Matter 9, 11374 (2013). 10.1039/C3SM52206G
87. C.-Y. Lee, J. A. McCammon, and P. J. Rossky, J. Chem. Phys. 80, 4448 (1984). 10.1063/1.447226
88. V. Molinero, S. Sastry, and C. A. Angell, Phys. Rev. Lett. 97, 075701 (2006). 10.1103/PhysRevLett.97.075701
89. R. Benjamin and J. Horbach, J. Chem. Phys. 137, 044707 (2012). 10.1063/1.4738500
90. R. Benjamin and J. Horbach, J. Chem. Phys. 139, 084705 (2013); 10.1063/1.4819061
91. R. Benjamin and J. Horbach, J. Chem. Phys. 139, 039901 (2013). 10.1063/1.4814176
92. R. Shuttleworth, Proc. Phys. Soc. A 63, 444 (1950). 10.1088/0370-1298/63/ 5/302
93. D. Frenkel, Eur. Phys. J. Plus 128, 10 (2013). 10.1140/epjp/i2013-13010-8
94. C. Vega, E. Sanz, J. L. F. Abascal, and E. G. Noya, J. Phys.: Condens. Matter 20, 153101 (2008). 10.1088/0953-8984/20/15/153101
95. G. M. Torrie and J. P. Valleau, J. Comput. Phys. 23, 187 (1977). 10.1016/0021-9991(77)90121-8
96. A. J. C. Ladd and L. V. Woodcock, Chem. Phys. Lett. 51, 155 (1977). 10.1016/0009-2614(77)85375-X
97. R. García Fernández, J. L. F. Abascal, and C. Vega, J. Chem. Phys. 124, 144506 (2006); 10.1063/1.2183308
98. M. A. Carignano, J. Phys. Chem. C 111, 501 (2007); 10.1021/jp067388q
99. D. Rozmanov and P. G. Kusalik, J. Chem. Phys. 137, 094702 (2012). 10.1063/1.4748377
100. See supplementary material at http://dx.doi.org/10.1063/1.4892804 E-JCPSA6-141-042431 for a listing of interfacial free energies.
101. S. V. Shevkunov, Colloid J. 67, 497 (2005); 10.1007/s10595-005-0124-2
102. S. V. Shevkunov, Russ. J. Gen. Chem. 75, 1632 (2005). 10.1007/s11176-005-0479-4
103. P. A. Thompson, W. B. Brinckerhoff, and M. O. Robbins, J. Adhes. Sci. Technol. 7, 535 (1993). 10.1163/156856193X00844
104. T. Zykova-Timan, D. Ceresoli, U. Tartaglino, and E. Tosatti, Phys. Rev. Lett. 94, 176105 (2005); 10.1103/PhysRevLett.94.176105
105. C. Valeriani, E. Sanz, and D. Frenkel, J. Chem. Phys. 122, 194501 (2005); 10.1063/1.1896348
106. T. Zykova-Timan, C. Valeriani, E. Sanz, D. Frenkel, and E. Tosatti, Phys. Rev. Lett. 100, 036103 (2008). 10.1103/PhysRevLett.100.036103
107. G. Fraux, J. P. K. Doye, " Heterogeneous ice nucleation on silver-iodide-like surfaces," arXiv:1407.3528 (unpublished).