Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers

Journal of Chemical Physics

Volumn 142, Issue 18, 2015, Pages

  Cox, Stephen J ^a,b   Kathmann, Shawn M ^c   Slater, Ben ^a   Michaelides, Angelos ^a,b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b LONDON CENTRE FOR NANOTECHNOLOGY   (United Kingdom)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLIZATION; HYDROPHILICITY; MOLECULAR DYNAMICS; NUCLEATION;

COARSE-GRAINED MOLECULAR DYNAMICS SIMULATIONS; FACE-CENTERED CUBIC; GRAPHENE NANOFLAKE; ICE NUCLEATION RATES; INTERFACIAL WATER; MOLECULAR SIMULATIONS; NUCLEATING AGENTS; OPTIMAL INTERACTIONS;

ICE;

EID: 84929376833     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4919715     Document Type: Article

References (22)

1. B. J. Murray, D. O'Sullivan, J. D. Atkinson, and M. E. Webb, Chem. Soc. Rev. 41, 6519 (2012). 10.1039/C2CS35200A
2. 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 498, 355 (2013). 10.1038/nature12278
3. T. Bartels-Rausch, Nature 494, 27 (2013). 10.1038/494027a
4. E. B. Moore and V. Molinero, Nature 479, 506 (2011). 10.1038/nature10586
5. A. Reinhardt and J. P. K. Doye, J. Chem. Phys. 136, 054501 (2012). 10.1063/1.3677192
6. E. B. Moore and V. Molinero, J. Chem. Phys. 132, 244504 (2010). 10.1063/1.3451112
7. T. Li, D. Donadio, G. Russo, and G. Galli, Phys. Chem. Chem. Phys. 13, 19807 (2011). 10.1039/c1cp22167a
8. T. Li, D. Donadio, and G. Galli, Nat. Commun. 4, 1887 (2013). 10.1038/ncomms2918
9. 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
10. 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
11. S. J. Cox, Z. Raza, S. M. Kathmann, B. Slater, and A. Michaelides, Faraday Discuss. 167, 389 (2013). 10.1039/C3FD00059A
12. S. J. Cox, S. M. Kathmann, B. Slater, and A. Michaelides, J. Chem. Phys. 142, 184704 (2015). 10.1063/1.4919714
13. L. Lupi, A. Hudait, and V. Molinero, J. Am. Chem. Soc. 136, 3156 (2014). 10.1021/ja411507a
14. L. Lupi and V. Molinero, J. Phys. Chem. A 118, 7330 (2014). 10.1021/jp4118375
15. S. A. Zielke, A. K. Bertram, and G. N. Patey, "A molecular mechanism of ice nucleation on model AgI surfaces," J. Phys. Chem. B (published online). 10.1021/jp508601s
16. V. Molinero and E. B. Moore, J. Phys. Chem. B 113, 4008 (2009). 10.1021/jp805227c
17. S. Plimpton, J. Comput. Phys. 117, 1 (1995). 10.1006/jcph.1995.1039
18. 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
19. J. C. Johnston, N. Kastelowitz, and V. Molinero, J. Chem. Phys. 133, 154516 (2010). 10.1063/1.3499323
20. Q. Lu, J. Kim, J. D. Farrell, D. J. Wales, and J. E. Straub, J. Chem. Phys. 141, 18C525 (2014). 10.1063/1.4896513
21. Due to the different surface topographies, the coverage when ice forms is different for the GNF and the FCC-111 NP. In the case of the latter, σ was calculated assuming 2/3-monolayer coverage of available adsorption sites at the (111) surface (the lattice constant of the FCC lattice was 0.392 nm). For the GNF, the average projection of the second nearest neighbor distance onto the plane of the surface was measured, which was then used to compute σ.
22. A. Reinhardt and J. P. K. Doye, J. Chem. Phys. 141, 084501 (2014). 10.1063/1.4892804