Premelting, fluctuations, and coarse-graining of water-ice interfaces

Journal of Chemical Physics

Volumn 141, Issue 18, 2014, Pages

  Limmer, David T ^a   Chandler, David ^b  

^a PRINCETON UNIVERSITY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALS; HYDROGEN BONDS;

INTERFACIAL PROPERTY; LOGARITHMIC GROWTH; MOLECULAR CONFIGURATIONS; MOLECULAR DYNAMICS SIMULATIONS; SCALAR FIELD THEORY; STATISTICAL FIELD THEORY; SYSTEM SIZE DEPENDENCE; WATER-ICE INTERFACE;

MOLECULAR DYNAMICS;

EID: 84907164568     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4895399     Document Type: Article

References (49)

1. D. Nelson, T. Piran, and S. Weinberg, Statistical Mechanics of Membranes and Surfaces, 2nd edition (World Scientific Publishing Co. Inc., London, 2003).
2. M. Faraday, Experimental Researches in Chemistry and Physics, (Taylor and Francis, London, 1859).
3. A. Kouchi, Y. Furukawa, and T. Kuroda, " X-ray diffraction pattern of quasi-liquid layer on ice crystal surface," J. Phys. Colloq. 48, C1-675 C1-677 (1987). 10.1051/jphyscol:19871105
4. Y. Li and G. A. Somorjai, " Surface premelting of ice," J. Phys. Chem. C 111, 9631-9637 (2007). 10.1021/jp071102f
5. C. L. Bishop, D. Pan, L. M. Liu, G. A. Tribello, A. Michaelides, E. G. Wang, and B. Slater, " On thin ice: Surface order and disorder during pre-melting," Faraday Discuss. 141, 277-292 (2009). 10.1039/b807377p
6. M. Watkins, D. Pan, E. Wang, A. Michaelides, J. VandeVondele, and B. Slater, " Large variation of vacancy formation energies in the surface of crystalline ice," Nat. Mater. 10, 794-798 (2011). 10.1038/nmat3096
7. S. Neshyba, E. Nugent, M. Roeselová, and P. Jungwirth, " Molecular dynamics study of ice-vapor interactions via the quasi-liquid layer," J. Phys. Chem. C 113, 4597-4604 (2009). 10.1021/jp810589a
8. M. Conde, C. Vega, and A. Patrykiejew, " The thickness of a liquid layer on the free surface of ice as obtained from computer simulation," J. Chem. Phys. 129, 014702 (2008). 10.1063/1.2940195
9. T. D. Shepherd, M. A. Koc, and V. Molinero, " The quasi-liquid layer of ice under conditions of methane clathrate formation," J. Phys. Chem. C 116, 12172-12180 (2012). 10.1021/jp303605t
10. D. T. Limmer and D. Chandler, " Phase diagram of supercooled water confined to hydrophilic nanopores," J. Chem. Phys. 137, 044509 (2012). 10.1063/1.4737907
11. J. L. Abascal and C. Vega, " A general purpose model for the condensed phases of water: Tip4p/2005," J. Chem. Phys. 123, 234505 (2005). 10.1063/1.2121687
12. X. Wei, P. B. Miranda, and Y. Shen, " Surface vibrational spectroscopic study of surface melting of ice," Phys. Rev. Lett. 86, 1554-1557 (2001). 10.1103/PhysRevLett.86.1554
13. H. Bluhm, T. Inoue, and M. Salmeron, " Friction of ice measured using lateral force microscopy," Phys. Rev. B 61, 7760 (2000). 10.1103/PhysRevB.61.7760
14. V. Molinero and E. B. Moore, " Water modeled as an intermediate element between carbon and silicon," J. Phys. Chem. B 113, 4008 (2009). 10.1021/jp805227c
15. D. T. Limmer and D. Chandler, " The putative liquid-liquid transition is a liquid-solid transition in atomistic models of water," J. Chem. Phys. 135, 134503 (2011). 10.1063/1.3643333
16. V. Holten, D. T. Limmer, V. Molinero, and M. A. Anisimov, " Nature of the anomalies in the supercooled liquid state of the mw model of water," J. Chem. Phys. 138, 174501 (2013). 10.1063/1.4802992
17. E. B. Moore and V. Molinero, " Structural transformation in supercooled water controls the crystallization rate of ice," Nature (London) 479, 506-508 (2011). 10.1038/nature10586
18. L. C. Jacobson, W. Hujo, and V. Molinero, " Thermodynamic stability and growth of guest-free clathrate hydrates: A low-density crystal phase of water," J. Phys. Chem. B 113, 10298-10307 (2009). 10.1021/jp903439a
19. E. B. Moore and V. Molinero, " Is it cubic? Ice crystallization from deeply supercooled water," Phys. Chem. Chem. Phys. 13, 20008-20016 (2011). 10.1039/c1cp22022e
20. T. Li, D. Donadio, G. Russo, and G. Galli, " Homogeneous ice nucleation from supercooled water," Phys. Chem. Chem. Phys. 13, 19807-19813 (2011). 10.1039/c1cp22167a
21. D. T. Limmer and D. Chandler, " Corresponding states for mesostructure and dynamics of supercooled water," Faraday Discuss. 167, 485-498 (2013). 10.1039/c3fd00076a
22. D. T. Limmer and D. Chandler, " Theory of amorphous ices," Proc. Natl. Acad. Sci. U.S.A. 111, 9413 (2014). 10.1073/pnas.1407277111
23. S. Plimpton, " Fast parallel algorithms for short-range molecular dynamics," J. Comput. Phys. 117, 1-19 (1995). 10.1006/jcph.1995.1039
24. E. B. Moore, E. de La Llave, K. Welke, D. A. Scherlis, and V. Molinero, " Freezing, melting and structure of ice in a hydrophilic nanopore," Phys. Chem. Chem. Phys. 12, 4124-4134 (2010). 10.1039/b919724a
25. A. Reinhardt, J. P. Doye, E. G. Noya, and C. Vega, " Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water," J. Chem. Phys. 137, 194504-194504 (2012). 10.1063/1.4766362
26. P. R. Ten Wolde, M. J. Ruiz-Montero, and D. Frenkel, " Numerical evidence for bcc ordering at the surface of a critical fcc nucleus," Phys. Rev. Lett. 75, 2714-2717 (1995). 10.1103/PhysRevLett.75.2714
27. P. J. Steinhardt, D. R. Nelson, and M. Ronchetti, " Bond-orientational order in liquids and glasses," Phys. Rev. B 28, 784 (1983). 10.1103/PhysRevB.28.784
28. A. P. Willard and D. Chandler, " Instantaneous liquid interfaces," J. Phys. Chem. B 114, 1954-1958 (2010). 10.1021/jp909219k
29. D. S. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Clarendon Press London, 2005).
30. J. D. Weeks, G. H. Gilmer, and H. J. Leamy, " Structural transition in the Ising-model interface," Phys. Rev. Lett. 31, 549 (1973). 10.1103/PhysRevLett.31.549
31. J. S. Rowlinson and B. Widom, Molecular Theory of Capillarity (Courier Dover Publications, 2002), Vol. 8.
32. L. D. Landau and D. Ter Haar, Collected Papers of LD Landau (Pergamon Press Oxford, 1965).
33. R. Lipowsky, " Critical surface phenomena at first-order bulk transitions," Phys. Rev. Lett. 49, 1575-1578 (1982). 10.1103/PhysRevLett.49.1575
34. R. Lipowsky, " Surface-induced order and disorder: Critical phenomena at first-order phase transitions," J. Appl. Phys. 55, 2485 (1984). 10.1063/1.333703
35. R. Lipowsky and G. Gompper, " Interface delocalization transitions in finite systems," Phys. Rev. B 29, 5213 (1984). 10.1103/PhysRevB.29.5213
36. M. Elbaum and M. Schick, " Application of the theory of dispersion forces to the surface melting of ice," Phys. Rev. Lett. 66, 1713 (1991). 10.1103/PhysRevLett.66.1713
37. J. N. Israelachvili, Intermolecular and Surface Forces: Revised Third Edition (Academic Press, 2011).
38. I. E. Dzyaloshinskii, E. Lifshitz, and L. P. Pitaevskii, " General theory of van der waals' froces," Phys.-Usp. 4, 153-176 (1961). 10.1070/PU1961v004n02ABEH003330
39. U. Tartaglino, T. Zykova-Timan, F. Ercolessi, and E. Tosatti, " Melting and nonmelting of solid surfaces and nanosystems," Phys. Rep. 411, 291-321 (2005). 10.1016/j.physrep.2005.01.004
40. H. Bluhm, D. F. Ogletree, C. S. Fadley, Z. Hussain, and M. Salmeron, " The premelting of ice studied with photoelectron spectroscopy," J. Phys.: Condens. Matter 14, L227 (2002). 10.1088/0953-8984/14/8/108
41. D. Beaglehole and D. Nason, " Transition layer on the surface on ice," Surf. Sci. 96, 357-363 (1980). 10.1016/0039-6028(80)90313-1
42. T. Kuroda and R. Lacmann, " Growth kinetics of ice from the vapour phase and its growth forms," J. Cryst. Growth 56, 189-205 (1982). 10.1016/0022-0248(82)90028-8
43. C. Alba-Simionesco, B. Coasne, G. Dosseh, G. Dudziak, K. Gubbins, R. Radhakrishnan, and M. Sliwinska-Bartkowiak, " Effects of confinement on freezing and melting," J. Phys.: Condens. Matter 18, R15 (2006). 10.1088/0953-8984/18/6/R01
44. K. Koga, G. Gao, H. Tanaka, and X. C. Zeng, " Formation of ordered ice nanotubes inside carbon nanotubes," Nature (London) 412, 802-805 (2001). 10.1038/35090532
45. J. Dash, A. Rempel, and J. Wettlaufer, " The physics of premelted ice and its geophysical consequences," Rev. Mod. Phys. 78, 695 (2006). 10.1103/RevModPhys.78.695
46. V. Sadtchenko, M. Brindza, M. Chonde, B. Palmore, and R. Eom, " The vaporization rate of ice at temperatures near its melting point," J. Chem. Phys. 121, 11980 (2004). 10.1063/1.1817820
47. P. Varilly and D. Chandler, " Water evaporation: A transition path sampling study," J. Phys. Chem. B 117, 1419-1428 (2013). 10.1021/jp310070y
48. I. Golecki and C. Jaccard, " Intrinsic surface disorder in ice near the melting point," J. Phys. C 11, 4229 (1978). 10.1088/0022-3719/11/20/018
49. H. Dosch, A. Lied, and J. H. Bilgram, " Glancing-angle x-ray scattering studies of the premelting of ice surfaces," Surf. Sci. 327, 145-164 (1995). 10.1016/0039-6028(94)00801-9