Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

Chemical Reviews

Volumn 116, Issue 12, 2016, Pages 7078-7116

  Sosso, Gabriele C ^a   Chen, Ji ^a   Cox, Stephen J ^a   Fitzner, Martin ^a   Pedevilla, Philipp ^a   Zen, Andrea ^a   Michaelides, Angelos ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CLIMATE CHANGE; COMPUTATION THEORY; GAS HYDRATES; LIQUIDS; NUCLEATION;

ATOMISTIC COMPUTER SIMULATION; CLASSICAL NUCLEATION THEORY; COLLOIDAL PARTICLE; CRYSTAL NUCLEATION; ENHANCED SAMPLINGS; INTERATOMIC POTENTIAL; MOLECULAR DYNAMICS SIMULATIONS; THEORETICAL FRAMEWORK;

MOLECULAR DYNAMICS;

EID: 84976412557     PISSN: 00092665     EISSN: 15206890     Source Type: Journal    
DOI: 10.1021/acs.chemrev.5b00744     Document Type: Review

References (457)

1. Bartels-Rausch, T. Chemistry: Ten Things We Need to Know about Ice and Snow Nature 2013, 494, 27-29 10.1038/494027a
2. Murray, B. J.; Wilson, T. W.; Dobbie, S.; Cui, Z.; Al-Jumur, S. M. R. K.; Möhler, O.; Schnaiter, M.; Wagner, R.; Benz, S.; Niemand, M. et al. Heterogeneous Nucleation of Ice Particles on Glassy Aerosols under Cirrus Conditions Nat. Geosci. 2010, 3, 233-237 10.1038/ngeo817
3. Mazur, P. Cryobiology: The Freezing of Biological Systems Science 1970, 168, 939-949 10.1126/science.168.3934.939
4. Lintunen, A.; Hölttä, T.; Kulmala, M. Anatomical Regulation of Ice Nucleation and Cavitation Helps Trees to Survive Freezing and Drought Stress Sci. Rep. 2013, 3, 2031 10.1038/srep02031
5. Erdemir, D.; Lee, A. Y.; Myerson, A. S. Polymorph Selection: The Role of Nucleation, Crystal Growth and Molecular Modeling Curr. Opin. Drug. Discovery Dev. 2007, 10, 746-755
6. Cox, J. R.; Ferris, L. A.; Thalladi, V. R. Selective Growth of a Stable Drug Polymorph by Suppressing the Nucleation of Corresponding Metastable Polymorphs Angew. Chem., Int. Ed. 2007, 46, 4333-4336 10.1002/anie.200605257
7. Sloan, E. D. Fundamental Principles and Applications of Natural Gas Hydrates Nature 2003, 426, 353-363 10.1038/nature02135
8. Hammerschmidt, E. G. Formation of Gas Hydrates in Natural Gas Transmission Lines Ind. Eng. Chem. 1934, 26, 851-855 10.1021/ie50296a010
9. Velazquez-Castillo, R.; Reyes-Gasga, J.; Garcia-Gutierrez, D. I.; Jose-Yacaman, M. Nanoscale Characterization of Nautilus Shell Structure: An Example of Natural Self-Assembly J. Mater. Res. 2006, 21, 1484-1489 10.1557/jmr.2006.0190
10. Harper, J. D.; Lieber, C. M.; Lansbury, P. T., Jr Atomic Force Microscopic Imaging of Seeded Fibril Formation and Fibril Branching by the Alzheimer's Disease Amyloid-β Protein Chem. Biol. 1997, 4, 951-959 10.1016/S1074-5521(97)90303-3
11. Walsh, D. M.; Lomakin, A.; Benedek, G. B.; Condron, M. M.; Teplow, D. B. Amyloid β-Protein Fibrillogenesis Detection of a Protofibrillar Intermediate J. Biol. Chem. 1997, 272, 22364-22372 10.1074/jbc.272.35.22364
12. Debenedetti, P. G. Metastable Liquids: Concepts and Principles; Princeton University Press: Princeton, NJ, 1996; pp 105-121.
13. Stevenson, J. D.; Wolynes, P. G. The Ultimate Fate of Supercooled Liquids J. Phys. Chem. A 2011, 115, 3713-3719 10.1021/jp1060057
14. Habraken, W. J. E. M.; Tao, J.; Brylka, L. J.; Friedrich, H.; Bertinetti, L.; Schenk, A. S.; Verch, A.; Dmitrovic, V.; Bomans, P. H. H.; Frederik, P. M. et al. Ion-Association Complexes Unite Classical and Non-Classical Theories for the Biomimetic Nucleation of Calcium Phosphate Nat. Commun. 2013, 4, 1507 10.1038/ncomms2490
15. Murray, B. J.; O'Sullivan, D.; Atkinson, J. D.; Webb, M. E. Ice Nucleation by Particles Immersed in Supercooled Cloud Droplets Chem. Soc. Rev. 2012, 41, 6519-6554 10.1039/c2cs35200a
16. Volmer, M.; Weber, A. Germ-Formation in Oversaturated Figures Z. Phys. Chem. 1926, 119, 277-301
17. Gebauer, D.; Kellermeier, M.; Gale, J. D.; Bergström, L.; Cölfen, H. Pre-Nucleation Clusters as Solute Precursors in Crystallisation Chem. Soc. Rev. 2014, 43, 2348-2371 10.1039/c3cs60451a
18. Sear, R. P. Quantitative Studies of Crystal Nucleation at Constant Supersaturation: Experimental Data and Models CrystEngComm 2014, 16, 6506-6522 10.1039/C4CE00344F
19. Vekilov, P. G. Nucleation-Vekilov Cryst. Growth Des. 2010, 10, 5007-5019 10.1021/cg1011633
20. Xu, X.; Ting, C. L.; Kusaka, I.; Wang, Z.-G. Nucleation in Polymers and Soft Matter Annu. Rev. Phys. Chem. 2014, 65, 449-475 10.1146/annurev-physchem-032511-143750
21. Yi, P.; Rutledge, G. C. Molecular Origins of Homogeneous Crystal Nucleation Annu. Rev. Chem. Biomol. Eng. 2012, 3, 157-182 10.1146/annurev-chembioeng-062011-081029
22. Anwar, J.; Zahn, D. Uncovering Molecular Processes in Crystal Nucleation and Growth by Using Molecular Simulation Angew. Chem., Int. Ed. 2011, 50, 1996-2013 10.1002/anie.201000463
23. Zahn, D. Thermodynamics and Kinetics of Prenucleation Clusters, Classical and Non-Classical Nucleation ChemPhysChem 2015, 16, 2069-2075 10.1002/cphc.201500231
24. Kelton, K.; Greer, A. Crystallization in Glasses. In Nucleation in Condensed Matter: Applications in Materials and Biology; Kelton, K.; Greer, A., Eds.; Pergamon Materials Series; Pergamon: Oxford, U.K., 2010; Vol. 15, Chapter 8, pp 279-329.
25. Kalikmanov, V. Nucleation Theory; Lecture Notes in Physics; Springer: Dordrecht, The Netherlands, 2013; Vol. 860.
26. Vehkamäki, H. Classical Nucleation Theory in Multicomponent Systems; Springer: Berlin, 2006.
27. Farkas, L. Nucleation Rates in Supersaturated Vapours Z. Phys. Chem. 1927, 125, 236
28. Becker, R.; Döring, W. Kinetische Behandlung Der Keimbildung in ÜbersÄttigten DÄmpfen Ann. Phys. 1935, 416, 719-752 10.1002/andp.19354160806
29. Zeldovich, J. B. On the Theory of New Phase Formation, Cavitation Acta Physicochim. URSS 1943, 18, 1-22
30. Gibbs, J. W. The Collected Works of J. Willard Gibbs; Longmans, Green and Co.: New York, 1928.
31. Baidakov, V. G.; Tipeev, A. O. Crystal Nucleation and the Solid-Liquid Interfacial Free Energy J. Chem. Phys. 2012, 136, 074510 10.1063/1.3678214
32. Hoffman, J. D. Thermodynamic Driving Force in Nucleation and Growth Processes J. Chem. Phys. 1958, 29, 1192-1193 10.1063/1.1744688
33. Thompson, C. V.; Spaepen, F. On the Approximation of the Free Energy Change on Crystallization Acta Metall. 1979, 27, 1855-1859 10.1016/0001-6160(79)90076-2
34. Auer, S.; Frenkel, D. Prediction of Absolute Crystal-Nucleation Rate in Hard-Sphere Colloids Nature 2001, 409, 1020-1023 10.1038/35059035
35. Schmelzer, J. W. P. On. The Determination of the Kinetic Pre-Factor in Classical Nucleation Theory J. Non-Cryst. Solids 2010, 356, 2901-2907 10.1016/j.jnoncrysol.2010.02.026
36. Vehkamäki, H.; Määttänen, A.; Lauri, A.; Napari, I.; Kulmala, M. Technical Note: The Heterogeneous Zeldovich Factor Atmos. Chem. Phys. 2007, 7, 309-313 10.5194/acp-7-309-2007
37. Raoux, S.; Wuttig, M. Phase Change Materials: Science and Applications; Springer, New York, 2009.
38. Fredriksson, H.; Akerlind, U. Solidification and Crystallization Processing in Metals and Alloys; John Wiley & Sons, Ltd.: Chichester, U.K., 2012.
39. Porter, D.; Easterling, K.; Sherif, M. Phase Transformations in Metals and Alloys; CRC Press: Boca Raton, FL, 2009.
40. Kashchiev, D. Nucleation: Basic Theory with Applications, 1 st ed.; Butterworth-Heinemann: Oxford, U.K., 2000.
41. Wette, P.; Schöpe, H. J. Nucleation Kinetics in Deionized Charged Colloidal Model Systems: A Quantitative Study by Means of Classical Nucleation Theory Phys. Rev. E 2007, 75, 051405 10.1103/PhysRevE.75.051405
42. Angioletti-Uberti, S.; Ceriotti, M.; Lee, P. D.; Finnis, M. W. Solid-Liquid Interface Free Energy Through Metadynamics Simulations Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 125416 10.1103/PhysRevB.81.125416
43. h-Water Interfacial Free Energy of Simple Water Models with Full Electrostatic Interactions J. Chem. Theory Comput. 2012, 8, 2383-2390 10.1021/ct300193e
44. Joswiak, M. N.; Duff, N.; Doherty, M. F.; Peters, B. Size-Dependent Surface Free Energy and Tolman-Corrected Droplet Nucleation of TIP4P/2005 Water J. Phys. Chem. Lett. 2013, 4, 4267-4272 10.1021/jz402226p
45. Pereyra, R. G.; Szleifer, I.; Carignano, M. A. Temperature Dependence of Ice Critical Nucleus Size J. Chem. Phys. 2011, 135, 034508 10.1063/1.3613672
46. Sanz, E.; Vega, C.; Espinosa, J. R.; Caballero-Bernal, R.; Abascal, J. L. F.; Valeriani, C. Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation J. Am. Chem. Soc. 2013, 135, 15008-15017 10.1021/ja4028814
47. Vekilov, P. G. The Two-step Mechanism of Nucleation of Crystals in Solution Nanoscale 2010, 2, 2346 10.1039/c0nr00628a
48. De Yoreo, J. Crystal Nucleation: More than One Pathway Nat. Mater. 2013, 12, 284-285 10.1038/nmat3604
49. Pan, W.; Kolomeisky, A. B.; Vekilov, P. G. Nucleation of Ordered Solid Phases of Proteins via a Disordered High-density State: Phenomenological Approach J. Chem. Phys. 2005, 122, 174905 10.1063/1.1887168
50. Vekilov, P. G. Nucleation of Protein Condensed Phases Rev. Chem. Eng. 2011, 27, 1-13 10.1515/revce.2011.003
51. Hu, Q.; Nielsen, M. H.; Freeman, C. L.; Hamm, L. M.; Tao, J.; Lee, J. R. I.; Han, T. Y. J.; Becker, U.; Harding, J. H.; Dove, P. M.; De Yoreo, J. J. The Thermodynamics of Calcite Nucleation at Organic Interfaces: Classical vs. non-Classical Pathways Faraday Discuss. 2012, 159, 509-523 10.1039/c2fd20124k
52. Cardinaux, F.; Gibaud, T.; Stradner, A.; Schurtenberger, P. Interplay between Spinodal Decomposition and Glass Formation in Proteins Exhibiting Short-Range Attractions Phys. Rev. Lett. 2007, 99, 118301 10.1103/PhysRevLett.99.118301
53. Binder, K.; Fratzl, P. Phase Transformations in Materials; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, Germany, 2005; pp 409-480.
54. Bartell, L. S.; Wu, D. T. Do Supercooled Liquids Freeze by Spinodal Decomposition? J. Chem. Phys. 2007, 127, 174507 10.1063/1.2779036
55. Trudu, F.; Donadio, D.; Parrinello, M. Freezing of a Lennard-Jones Fluid: From Nucleation to Spinodal Regime Phys. Rev. Lett. 2006, 97, 105701 10.1103/PhysRevLett.97.105701
56. Peng, L. J.; Morris, J. R.; Lo, Y. C. Temperature-Dependent Mechanisms of Homogeneous Crystal Nucleation in Quenched Lennard-Jones Liquids: Molecular Dynamics Simulations Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 012201 10.1103/PhysRevB.78.012201
57. Schenter, G. K.; Kathmann, S. M.; Garrett, B. C. Dynamical Nucleation Theory: A New Molecular Approach to Vapor-Liquid Nucleation Phys. Rev. Lett. 1999, 82, 3484-3487 10.1103/PhysRevLett.82.3484
58. Kalikmanov, V. I. Mean-Field Kinetic Nucleation Theory J. Chem. Phys. 2006, 124, 124505 10.1063/1.2178812
59. Russell, K. C. Linked Flux Analysis of Nucleation in Condensed Phases Acta Metall. 1968, 16, 761-769 10.1016/0001-6160(68)90148-X
60. Peters, B. On the Coupling between Slow Diffusion Transport and Barrier Crossing in Nucleation J. Chem. Phys. 2011, 135, 044107 10.1063/1.3613674
61. Wei, P. F.; Kelton, K. F.; Falster, R. Coupled-Flux Nucleation Modeling of Oxygen Precipitation in Silicon J. Appl. Phys. 2000, 88, 5062-5070 10.1063/1.1311309
62. Kelton, K. F. Time-Dependent Nucleation in Partitioning Transformations Acta Mater. 2000, 48, 1967-1980 10.1016/S1359-6454(99)00455-3
63. Gránásy, L. Diffuse Interface Theory of Nucleation J. Non-Cryst. Solids 1993, 162, 301-303 10.1016/0022-3093(93)91250-7
64. Gránásy, L.; Herlach, D. M. Diffuse Interface Approach to Crystal Nucleation in Glasses J. Non-Cryst. Solids 1995, 192-193, 470-473 10.1016/0022-3093(95)00430-0
65. Prestipino, S.; Laio, A.; Tosatti, E. Systematic Improvement of Classical Nucleation Theory Phys. Rev. Lett. 2012, 108, 225701 10.1103/PhysRevLett.108.225701
66. Kahl, G.; Löwen, H. Classical Density Functional Theory: An Ideal Tool to Study Heterogeneous Crystal Nucleation J. Phys.: Condens. Matter 2009, 21, 464101 10.1088/0953-8984/21/46/464101
67. Löwen, H.; Likos, C. N.; Assoud, L.; Blaak, R.; Van Teefelen, S. Critical Nuclei and Crystallization in Colloidal Suspensions Philos. Mag. Lett. 2007, 87, 847-854 10.1080/09500830701523033
68. Neuhaus, T.; Härtel, A.; Marechal, M.; Schmiedeberg, M.; Löwen, H. Density Functional Theory of Heterogeneous Crystallization Eur. Phys. J.: Spec. Top. 2014, 223, 373-387 10.1140/epjst/e2014-02097-x
69. Lutsko, J. F. Recent developments in classical density functional theory. In Advances in Chemical Physics; Rice, S. A., Ed.; John Wiley & Sons, Inc., 2010; Vol. 144, pp 1-92.
70. Martin, R. M. Electronic Structure: Basic Theory and Practical Methods; Cambridge University Press: Cambridge, U.K., 2004; Vol. 1.
71. Kelton, K.; Greer, A. L. Nucleation in Condensed Matter: Applications in Materials and Biology; Elsevier: New York, 2010.
72. Pusey, P. N.; van Megen, W. Phase Behaviour of Concentrated Suspensions of Nearly Hard Colloidal Spheres Nature 1986, 320, 340-342 10.1038/320340a0
73. Zhang, T. H.; Liu, X. Y. Experimental Modelling of Single-Particle Dynamic Processes in Crystallization by Controlled Colloidal Assembly Chem. Soc. Rev. 2014, 43, 2324-2347 10.1039/c3cs60398a
74. Gasser, U.; Weeks, E. R.; Schofield, A.; Pusey, P. N.; Weitz, D. A. Real-Space Imaging of Nucleation and Growth in Colloidal Crystallization Science 2001, 292, 258-262 10.1126/science.1058457
75. Dinsmore, A. D.; Weeks, E. R.; Prasad, V.; Levitt, A. C.; Weitz, D. A. Three-Dimensional Confocal Microscopy of Colloids Appl. Opt. 2001, 40, 4152 10.1364/AO.40.004152
76. Sleutel, M.; Lutsko, J.; Van Driessche, A. E. S.; Durán-Olivencia, M. A.; Maes, D. Observing Classical Nucleation Theory at Work by Monitoring Phase Transitions with Molecular Precision Nat. Commun. 2014, 5, 5598 10.1038/ncomms6598
77. 3 Formation Revealed by Cryo-TEM Science 2009, 323, 1455-1458 10.1126/science.1169434
78. 3 Nucleation Reveals Coexistence of Direct and Indirect Pathways Science 2014, 345, 1158-1162 10.1126/science.1254051
79. Chung, S.-Y.; Kim, Y.-M.; Kim, J.-G.; Kim, Y.-J. Multiphase Transformation and Ostwald's Rule of Stages during Crystallization of a Metal Phosphate Nat. Phys. 2009, 5, 68-73 10.1038/nphys1148
80. Baumgartner, J.; Dey, A.; Bomans, P. H. H.; Le Coadou, C.; Fratzl, P.; Sommerdijk, N. A. J. M.; Faivre, D. Nucleation and Growth of Magnetite from Solution Nat. Mater. 2013, 12, 310-314 10.1038/nmat3558
81. Sellberg, J. A.; Huang, C.; McQueen, T. A.; Loh, N. D.; Laksmono, H.; Schlesinger, D.; Sierra, R. G.; Nordlund, D.; Hampton, C. Y.; Starodub, D. et al. Ultrafast X-Ray Probing of Water Structure Below the Homogeneous Ice Nucleation Temperature Nature 2014, 510, 381-384 10.1038/nature13266
82. Laksmono, H.; McQueen, T. A.; Sellberg, J. A.; Loh, N. D.; Huang, C.; Schlesinger, D.; Sierra, R. G.; Hampton, C. Y.; Nordlund, D.; Beye, M. et al. Anomalous Behavior of the Homogeneous Ice Nucleation Rate in "No-Man's Land" J. Phys. Chem. Lett. 2015, 6, 2826-2832 10.1021/acs.jpclett.5b01164
83. Campbell, J. M.; Meldrum, F. C.; Christenson, H. K. Is Ice Nucleation from Supercooled Water Insensitive to Surface Roughness? J. Phys. Chem. C 2015, 119, 1164-1169 10.1021/jp5113729
84. Li, K.; Xu, S.; Shi, W.; He, M.; Li, H.; Li, S.; Zhou, X.; Wang, J.; Song, Y. Investigating the Effects of Solid Surfaces on Ice Nucleation Langmuir 2012, 28, 10749-10754 10.1021/la3014915
85. Pusey, P. N.; van Megen, W.; Bartlett, P.; Ackerson, B. J.; Rarity, J. G.; Underwood, S. M. Structure of Crystals of Hard Colloidal Spheres Phys. Rev. Lett. 1989, 63, 2753-2756 10.1103/PhysRevLett.63.2753
86. Zhu, J.; Li, M.; Rogers, R.; Meyer, W.; Ottewill, R. H.; STS-73 Space Shuttle Crew; Russel, W. B.; Chaikin, P. M. Crystallization of Hard-Sphere Colloids in Microgravity Nature 1997, 387, 883-885 10.1038/43141
87. Ehre, D.; Lavert, E.; Lahav, M.; Lubomirsky, I. Water Freezes Differently on Positively and Negatively Charged Surfaces of Pyroelectric Materials Science 2010, 327, 672-675 10.1126/science.1178085
88. Ildefonso, M.; Revalor, E.; Punniam, P.; Salmon, J.; Candoni, N.; Veesler, S. Nucleation and Polymorphism Explored via an Easy-to-use Microfluidic Tool J. Cryst. Growth 2012, 342, 9-12 10.1016/j.jcrysgro.2010.11.098
89. Kadam, S. S.; Kulkarni, S. A.; Coloma Ribera, R.; Stankiewicz, A. I.; ter Horst, J. H.; Kramer, H. J. A New View on the Metastable Zone Width during Cooling Crystallization Chem. Eng. Sci. 2012, 72, 10-19 10.1016/j.ces.2012.01.002
90. Kubota, N. A. New Interpretation of Metastable Zone Widths Measured for Unseeded Solutions J. Cryst. Growth 2008, 310, 629-634 10.1016/j.jcrysgro.2007.11.123
91. Kashchiev, D.; Borissova, A.; Hammond, R. B.; Roberts, K. J. Effect of Cooling Rate on the Critical Undercooling for Crystallization J. Cryst. Growth 2010, 312, 698-704 10.1016/j.jcrysgro.2009.12.031
92. Sangwal, K. Recent Developments in Understanding of the Metastable Zone Width of Different Solute-Solvent Systems J. Cryst. Growth 2011, 318, 103-109 10.1016/j.jcrysgro.2010.11.078
93. Peters, B. Supersaturation Rates and Schedules: Nucleation Kinetics from Isothermal Metastable Zone Widths J. Cryst. Growth 2011, 317, 79-83 10.1016/j.jcrysgro.2011.01.017
94. Sangwal, K. Novel Approach to Analyze Metastable Zone Width Determined by the Polythermal Method: Physical Interpretation of Various Parameters Cryst. Growth Des. 2009, 9, 942-950 10.1021/cg800704y
95. Kashchiev, D.; Borissova, A.; Hammond, R. B.; Roberts, K. J. Dependence of the Critical Undercooling for Crystallization on the Cooling Rate J. Phys. Chem. B 2010, 114, 5441-5446 10.1021/jp100202m
96. Kashchiev, D.; Verdoes, D.; Van Rosmalen, G. Induction Time and Metastability Limit in New Phase Formation J. Cryst. Growth 1991, 110, 373-380 10.1016/0022-0248(91)90273-8
97. Lindenberg, C.; Mazzotti, M. Effect of Temperature on the Nucleation Kinetics of alpha l-glutamic Acid J. Cryst. Growth 2009, 311, 1178-1184 10.1016/j.jcrysgro.2008.12.010
98. Roelands, C. M.; Roestenberg, R. R.; ter Horst, J. H.; Kramer, H. J.; Jansens, P. J. Development of an Experimental Method to Measure Nucleation Rates in Reactive Precipitation Cryst. Growth Des. 2004, 4, 921-928 10.1021/cg034188k
99. Roelands, C. M.; ter Horst, J. H.; Kramer, H. J.; Jansens, P. J. Analysis of Nucleation Rate Measurements in Precipitation Processes Cryst. Growth Des. 2006, 6, 1380-1392 10.1021/cg050678w
100. Jiang, S.; ter Horst, J. H. Crystal Nucleation Rates from Probability Distributions of Induction Times Cryst. Growth Des. 2011, 11, 256-261 10.1021/cg101213q
101. Teychené, S.; Biscans, B. Nucleation Kinetics of Polymorphs: Induction Period and Interfacial Energy Measurements Cryst. Growth Des. 2008, 8, 1133-1139 10.1021/cg0609320
102. Kashchiev, D.; Van Rosmalen, G. Review: Nucleation in Solutions Revisited Cryst. Res. Technol. 2003, 38, 555-574 10.1002/crat.200310070
103. Davey, R. J.; Schroeder, S. L.; ter Horst, J. H. Nucleation of Organic Crystals-a Molecular Perspective Angew. Chem., Int. Ed. 2013, 52, 2166-2179 10.1002/anie.201204824
104. Vetter, T.; Iggland, M.; Ochsenbein, D. R.; Hänseler, F. S.; Mazzotti, M. Modeling Nucleation, Growth, and Ostwald Ripening in Crystallization Processes: a Comparison between Population Balance and Kinetic Rate Equation Cryst. Growth Des. 2013, 13, 4890-4905 10.1021/cg4010714
105. Kulkarni, S. A.; Kadam, S. S.; Meekes, H.; Stankiewicz, A. I.; ter Horst, J. H. Crystal Nucleation Kinetics from Induction Times and Metastable Zone Widths Cryst. Growth Des. 2013, 13, 2435-2440 10.1021/cg400139t
106. Kubota, N. Effect of Sample Volume on Metastable Zone Width and Induction Time J. Cryst. Growth 2012, 345, 27-33 10.1016/j.jcrysgro.2012.01.034
107. Stan, C. A.; Schneider, G. F.; Shevkoplyas, S. S.; Hashimoto, M.; Ibanescu, M.; Wiley, B. J.; Whitesides, G. M. A Microfluidic Apparatus for the Study of Ice Nucleation in Supercooled Water Drops Lab Chip 2009, 9, 2293-2305 10.1039/b906198c
108. Bogoeva-Gaceva, G.; Janevski, A.; Mader, E. Nucleation Activity of Glass Fibers towards IPP Evaluated by DSC and Polarizing Light Microscopy Polymer 2001, 42, 4409-4416 10.1016/S0032-3861(00)00659-5
109. Davies, S. R.; Hester, K. C.; Lachance, J. W.; Koh, C. A.; Dendy Sloan, E. Studies of Hydrate Nucleation with High Pressure Differential Scanning Calorimetry Chem. Eng. Sci. 2009, 64, 370-375 10.1016/j.ces.2008.10.017
110. Charoenrein, S.; Reid, D. S. The Use of DSC to Study the Kinetics of Heterogeneous and Homogeneous Nucleation of Ice in Aqueous Systems Thermochim. Acta 1989, 156, 373-381 10.1016/0040-6031(89)87204-1
111. Marcolli, C.; Gedamke, S.; Peter, T.; Zobrist, B. Efficiency of Immersion Mode Ice Nucleation on Surrogates of Mineral Dust Atmos. Chem. Phys. 2007, 7, 5081-5091 10.5194/acp-7-5081-2007
112. Pinti, V.; Marcolli, C.; Zobrist, B.; Hoyle, C. R.; Peter, T. Ice Nucleation Efficiency of Clay Minerals in the Immersion Mode Atmos. Chem. Phys. 2012, 12, 5859-5878 10.5194/acp-12-5859-2012
113. Rasmussen, D. H.; Loper, C. R., Jr. DSC: A Rapid Method for Isothermal Nucleation Rate Measurement Acta Metall. 1976, 24, 117-123 10.1016/0001-6160(76)90014-6
114. Ochshorn, E.; Cantrell, W. Towards Understanding Ice Nucleation by Long Chain Alcohols J. Chem. Phys. 2006, 124, 054714 10.1063/1.2166368
115. Manka, A.; Pathak, H.; Tanimura, S.; Wölk, J.; Strey, R.; Wyslouzil, B. E. Freezing Water in No-Man's Land Phys. Chem. Chem. Phys. 2012, 14, 4505-4516 10.1039/c2cp23116f
116. Bhabhe, A.; Pathak, H.; Wyslouzil, B. E. Freezing of Heavy Water (D2O) Nanodroplets J. Phys. Chem. A 2013, 117, 5472-5482 10.1021/jp400070v
117. Yang, X.; Lu, J.; Wang, X.-J.; Ching, C.-B. Effect of Sodium Chloride on the Nucleation and Polymorphic Transformation of Glycine J. Cryst. Growth 2008, 310, 604-611 10.1016/j.jcrysgro.2007.11.072
118. Fujiwara, M.; Chow, P. S.; Ma, D. L.; Braatz, R. D. Paracetamol Crystallization Using Laser Backscattering and ATR-FTIR Spectroscopy: Metastability, Agglomeration Cryst. Growth Des. 2002, 2, 363-370 10.1021/cg0200098
119. Gebauer, D.; Völkel, A.; Cölfen, H. Stable Prenucleation Calcium Carbonate Clusters Science 2008, 322, 1819-1822 10.1126/science.1164271
120. Rogers, D. C.; DeMott, P. J.; Kreidenweis, S. M.; Chen, Y. A Continuous-Flow Diffusion Chamber for Airborne Measurements of Ice Nuclei J. Atm. Oceanic Technol. 2001, 18, 725-741 10.1175/1520-0426(2001)018<0725:ACFDCF>2.0.CO;2
121. DeMott, P. J.; Sassen, K.; Poellot, M. R.; Baumgardner, D.; Rogers, D. C.; Brooks, S. D.; Prenni, A. J.; Kreidenweis, S. M. African Dust Aerosols as Atmospheric Ice Nuclei Geophys. Res. Lett. 2003, 30, 1732 10.1029/2003GL017410
122. Tobo, Y.; DeMott, P. J.; Raddatz, M.; Niedermeier, D.; Hartmann, S.; Kreidenweis, S. M.; Stratmann, F.; Wex, H. Impacts of Chemical Reactivity on Ice Nucleation of Kaolinite Particles: A Case Study of Levoglucosan and Sulfuric Acid Geophys. Res. Lett. 2012, 39, L19803 10.1029/2012GL053007
123. Lihavainen, H.; Viisanen, Y.; Kulmala, M. Homogeneous Nucleation of N-Pentanol in a Laminar Flow Diffusion Chamber J. Chem. Phys. 2001, 114, 10031-10038 10.1063/1.1368131
124. Konstantinov, P.; Agopian, T.; Tchokova, I. Analysis on the ice-forming properties of the pyrotechnic composition of the AgI inside isothermal cloud chamber and drop freezing chamber Bulg. J. Meteorol. Hydrol. 2000, 2000, 13-16
125. Finnegan, W. G.; Chai, S. K. A New Hypothesis for the Mechanism of Ice Nucleation on Wetted AgI and AgI·AgCl Particulate Aerosols J. Atmos. Sci. 2003, 60, 1723-1731 10.1175/1520-0469(2003)060<1723:ANHFTM>2.0.CO;2
126. Hiranuma, N.; Möhler, O.; Yamashita, K.; Tajiri, T.; Saito, A.; Kiselev, A.; Hoffmann, N.; Hoose, C.; Jantsch, E.; Koop, T. et al. Ice Nucleation by Cellulose and Its Potential Contribution to Ice Formation in Clouds Nat. Geosci. 2015, 8, 273-277 10.1038/ngeo2374
127. Gard, D. L. Organization, Nucleation, and Acetylation of Microtubules in Xenopus Laevis Oocytes: A Study by Confocal Immunofluorescence Microscopy Dev. Biol. 1991, 143, 346-362 10.1016/0012-1606(91)90085-H
128. Harano, K.; Homma, T.; Niimi, Y.; Koshino, M.; Suenaga, K.; Leibler, L.; Nakamura, E. Heterogeneous Nucleation of Organic Crystals Mediated by Single-Molecule Templates Nat. Mater. 2012, 11, 877-881 10.1038/nmat3408
129. Nakamura, E. Movies of Molecular Motions and Reactions: The Single-Molecule, Real-Time Transmission Electron Microscope Imaging Technique Angew. Chem., Int. Ed. 2013, 52, 236-252 10.1002/anie.201205693
130. Regev, O. Nucleation Events During the Synthesis of Mesoporous Materials Using Liquid Crystalline Templating Langmuir 1996, 12, 4940-4944 10.1021/la9602372
131. Bauerecker, S.; Ulbig, P.; Buch, V.; Vrbka, L.; Jungwirth, P. Monitoring Ice Nucleation in Pure and Salty Water via High-Speed Imaging and Computer Simulations J. Phys. Chem. C 2008, 112, 7631-7636 10.1021/jp711507f
132. Nagy, Z. K.; Fujiwara, M.; Woo, X. Y.; Braatz, R. D. Determination of the Kinetic Parameters for the Crystallization of Paracetamol from Water using Metastable Zone Width Experiments Ind. Eng. Chem. Res. 2008, 47, 1245-1252 10.1021/ie060637c
133. Bluhm, H.; Ogletree, D. F.; Fadley, C. S.; Hussain, Z.; Salmeron, M. The Premelting of Ice Studied with Photoelectron Spectroscopy J. Phys.: Condens. Matter 2002, 14, L227 10.1088/0953-8984/14/8/108
134. 2(110) Surfaces Revealed by Ambient Pressure X-Ray Photoelectron Spectroscopy J. Phys. Chem. C 2007, 111, 8278-8282 10.1021/jp068606i
135. Barrere, F.; Snel, M. M. E.; van Blitterswijk, C. A.; de Groot, K.; Layrolle, P. Nano-Scale Study of the Nucleation and Growth of Calcium Phosphate Coating on Titanium Implants Biomaterials 2004, 25, 2901-2910 10.1016/j.biomaterials.2003.09.063
136. Zimmermann, F.; Weinbruch, S.; Schütz, L.; Hofmann, H.; Ebert, M.; Kandler, K.; Worringen, A. Ice Nucleation Properties of the Most Abundant Mineral Dust Phases J. Geophys. Res. 2008, 113, D23204 10.1029/2008JD010655
137. Auer, S.; Frenkel, D. Numerical Prediction of Absolute Crystallization Rates in Hard-Sphere Colloids J. Chem. Phys. 2004, 120, 3015-3029 10.1063/1.1638740
138. Schilling, T.; Dorosz, S.; Schöpe, H. J.; Opletal, G. Crystallization in Suspensions of Hard Spheres: A Monte Carlo and Molecular Dynamics Simulation Study J. Phys.: Condens. Matter 2011, 23, 194120 10.1088/0953-8984/23/19/194120
139. Punnathanam, S.; Monson, P. A. Crystal Nucleation in Binary Hard Sphere Mixtures: A Monte Carlo Simulation Study J. Chem. Phys. 2006, 125, 024508 10.1063/1.2208998
140. Zhang, Z.; Walsh, M. R.; Guo, G.-J. Microcanonical Molecular Simulations of Methane Hydrate Nucleation and Growth: Evidence That Direct Nucleation to SI Hydrate Is Among the Multiple Nucleation Pathways Phys. Chem. Chem. Phys. 2015, 17, 8870-8876 10.1039/C5CP00098J
141. Pérez, A.; Rubio, A. A Molecular Dynamics Study of Water Nucleation Using the TIP4P/2005 Model J. Chem. Phys. 2011, 135, 244505 10.1063/1.3672063
142. Wedekind, J.; Reguera, D.; Strey, R. Finite-Size Effects in Simulations of Nucleation J. Chem. Phys. 2006, 125, 214505 10.1063/1.2402167
143. Bussi, G.; Donadio, D.; Parrinello, M. Canonical Sampling Through Velocity Rescaling J. Chem. Phys. 2007, 126, 014101 10.1063/1.2408420
144. Oxtoby, D. W. Crystal Nucleation in Simple and Complex Fluids Philos. Trans. R. Soc., A 2003, 361, 419-428 10.1098/rsta.2002.1145
145. Nielaba, P.; Mareschal, M.; Ciccotti, G. Bridging Time Scales: Molecular Simulations for the Next Decade; Springer: Berlin, 2002.
146. Abrams, C.; Bussi, G. Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration Entropy 2014, 16, 163-199 10.3390/e16010163
147. Yasuoka, K.; Matsumoto, M. Molecular Dynamics of Homogeneous Nucleation in the Vapor Phase. I. Lennard-Jones Fluid J. Chem. Phys. 1998, 109, 8451-8462 10.1063/1.477509
148. Skripov, V. P. Metastable Liquids (translated from Russian by R. Kondor; translation edited by D. Slutzkin); Wiley: New York, 1974.
149. ter Horst, J. H.; Kashchiev, D. Determination of the Nucleus Size from the Growth Probability of Clusters J. Chem. Phys. 2003, 119, 2241-2246 10.1063/1.1585020
150. Yi, P.; Locker, C. R.; Rutledge, G. C. Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Polyethylene Macromolecules 2013, 46, 4723-4733 10.1021/ma4004659
151. Wedekind, J.; Strey, R.; Reguera, D. New Method to Analyze Simulations of Activated Processes J. Chem. Phys. 2007, 126, 134103 10.1063/1.2713401
152. Van Erp, T. S. Dynamical Rare Event Simulation Techniques for Equilibrium and Nonequilibrium Systems. In Kinetics and Thermodynamics of Multistep Nucleation and Self-Assembly in Nanoscale Materials; Nicolis, G.; Maes, D., Eds.; Advances in Chemical Physics Series; John Wiley & Sons, Inc.: New York, 2012; Vol. 151, Chapter 2, pp 27-60.
153. Dellago, C.; Bolhuis, P. G. Transition Path Sampling and Other Advanced Simulation Techniques for Rare Events. In Advanced Computer Simulation Approaches for Soft Matter Sciences III; Holm, P. C.; Kremer, P. K., Eds.; Advances in Polymer Science; Springer: Berlin, 2009; Vol. 221, Chapter 3, pp 167-233.
154. Schlick, T. Molecular Dynamics-Based Approaches for Enhanced Sampling of Long-Time, Large-Scale Conformational Changes in Biomolecules F1000 Bio. Rep. 2009, 1, 51 10.3410/B1-51
155. Torrie, G. M.; Valleau, J. P. Monte Carlo Free Energy Estimates Using Non-Boltzmann Sampling: Application to the Sub-Critical Lennard-Jones Fluid Chem. Phys. Lett. 1974, 28, 578-581 10.1016/0009-2614(74)80109-0
156. Torrie, G. M.; Valleau, J. P. Nonphysical Sampling Distributions in Monte Carlo Free-Energy Estimation: Umbrella Sampling J. Comput. Phys. 1977, 23, 187-199 10.1016/0021-9991(77)90121-8
157. Kumar, S.; Rosenberg, J. M.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A. THE Weighted Histogram Analysis Method for Free-Energy Calculations on Biomolecules. I. The Method J. Comput. Chem. 1992, 13, 1011-1021 10.1002/jcc.540130812
158. Laio, A.; Parrinello, M. Escaping Free-Energy Minima Proc. Natl. Acad. Sci. U. S. A. 2002, 99, 12562-12566 10.1073/pnas.202427399
159. Laio, A.; Gervasio, F. L. Metadynamics: A Method to Simulate Rare Events and Reconstruct the Free Energy in Biophysics, Chemistry and Material Science Rep. Prog. Phys. 2008, 71, 126601 10.1088/0034-4885/71/12/126601
160. Barducci, A.; Bussi, G.; Parrinello, M. Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method Phys. Rev. Lett. 2008, 100, 020603 10.1103/PhysRevLett.100.020603
161. Eyring, H. The Activated Complex in Chemical Reactions J. Chem. Phys. 1935, 3, 107-115 10.1063/1.1749604
162. Wigner, E. The Transition State Method Trans. Faraday Soc. 1938, 34, 29-41 10.1039/tf9383400029
163. Anderson, J. B. Statistical Theories of Chemical Reactions. Distributions in the Transition Region J. Chem. Phys. 1973, 58, 4684-4692 10.1063/1.1679032
164. Hänggi, P.; Talkner, P.; Borkovec, M. Reaction-Rate Theory: Fifty Years after Kramers Rev. Mod. Phys. 1990, 62, 251 10.1103/Revmodphys.62.251
165. Chandler, D. Statistical Mechanics of Isomerization Dynamics in Liquids and the Transition State Approximation J. Chem. Phys. 1978, 68, 2959-2970 10.1063/1.436049
166. Bennett, C. H. Molecular Dynamics and Transition State Theory: The Simulation of Infrequent Events. In Algorithms for Chemical Computations; Christoffersen, R. E., Ed.; ACS Symposium Series; American Chemical Society: Washington, DC, 1977; Vol. 46, Chapter 4, pp 63-97.
167. Van Erp, T. S.; Moroni, D.; Bolhuis, P. G. A Novel Path Sampling Method for the Calculation of Rate Constants J. Chem. Phys. 2003, 118, 7762-7774 10.1063/1.1562614
168. Moroni, D.; van Erp, T. S.; Bolhuis, P. G. Investigating Rare Events by Transition Interface Sampling Phys. A 2004, 340, 395-401 10.1016/j.physa.2004.04.033
169. Juraszek, J.; Saladino, G.; van Erp, T. S.; Gervasio, F. L. Efficient Numerical Reconstruction of Protein Folding Kinetics with Partial Path Sampling and Pathlike Variables Phys. Rev. Lett. 2013, 110, 108106 10.1103/PhysRevLett.110.108106
170. Allen, R. J.; Frenkel, D.; ten Wolde, P. R. Simulating Rare Events in Equilibrium or Nonequilibrium Stochastic Systems J. Chem. Phys. 2006, 124, 024102 10.1063/1.2140273
171. Allen, R. J.; Valeriani, C.; Rein ten Wolde, P. Forward Flux Sampling for Rare Event Simulations J. Phys.: Condens. Matter 2009, 21, 463102 10.1088/0953-8984/21/46/463102
172. Dellago, C.; Bolhuis, P. G.; Chandler, D. Efficient Transition Path Sampling: Application to Lennard-Jones Cluster Rearrangements J. Chem. Phys. 1998, 108, 9236-9245 10.1063/1.476378
173. Bolhuis, P. G.; Dellago, C.; Chandler, D. Sampling Ensembles of Deterministic Transition Pathways Faraday Discuss. 1998, 110, 421-436 10.1039/a801266k
174. Geissler, P. L.; Dellago, C.; Chandler, D. Kinetic Pathways of Ion Pair Dissociation in Water J. Phys. Chem. B 1999, 103, 3706-3710 10.1021/jp984837g
175. Kirkwood, J. G. Statistical Mechanics of Fluid Mixtures J. Chem. Phys. 1935, 3, 300-313 10.1063/1.1749657
176. Gavezzotti, A.; Filippini, G.; Kroon, J.; van Eijck, B. P.; Klewinghaus, P. The Crystal Polymorphism of Tetrolic Acid (CH3CCCOOH): A Molecular Dynamics Study of Precursors in Solution, and a Crystal Structure Generation Chem.-Eur. J. 1997, 3, 893-899 10.1002/chem.19970030610
177. Gavezzotti, A. Molecular Aggregation of Acetic Acid in a Carbon Tetrachloride Solution: A Molecular Dynamics Study with a View to Crystal Nucleation Chem.-Eur. J. 1999, 5, 567-576 10.1002/(SICI)1521-3765(19990201)5:2<567::AID-CHEM567>3.3.CO;2-Y
178. Kawska, A.; Brickmann, J.; Kniep, R.; Hochrein, O.; Zahn, D. An Atomistic Simulation Scheme for Modeling Crystal Formation from Solution J. Chem. Phys. 2006, 124, 024513 10.1063/1.2145677
179. Kawska, A.; Duchstein, P.; Hochrein, O.; Zahn, D. Atomistic Mechanisms of ZnO Aggregation from Ethanolic Solution: Ion Association, Proton Transfer, and Self-Organization Nano Lett. 2008, 8, 2336-2340 10.1021/nl801169x
180. Cacciuto, A.; Auer, S.; Frenkel, D. Onset of Heterogeneous Crystal Nucleation in Colloidal Suspensions Nature 2004, 428, 404-406 10.1038/nature02397
181. Browning, A. R.; Doherty, M. F.; Fredrickson, G. H. Nucleation and Polymorph Selection in a Model Colloidal Fluid Phys. Rev. E 2008, 77, 041604 10.1103/PhysRevE.77.041604
182. 5: A Density Functional Study Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 144113 10.1103/PhysRevB.86.144113
183. Knott, B. C.; Molinero, V.; Doherty, M. F.; Peters, B. Homogeneous Nucleation of Methane Hydrates: Unrealistic under Realistic Conditions J. Am. Chem. Soc. 2012, 134, 19544-19547 10.1021/ja309117d
184. Hoover, W. G.; Ree, F. H. Melting Transition and Communal Entropy for Hard Spheres J. Chem. Phys. 1968, 49, 3609-3617 10.1063/1.1670641
185. Antl, L.; Goodwin, J. W.; Hill, R. D.; Ottewill, R. H.; Owens, S. M.; Papworth, S.; Waters, J. A. The Preparation of Poly(Methyl Methacrylate) Latices in Non-Aqueous Media Colloids Surf. 1986, 17, 67-78 10.1016/0166-6622(86)80187-1
186. Phan, S.-E.; Russel, W. B.; Cheng, Z.; Zhu, J.; Chaikin, P. M.; Dunsmuir, J. H.; Ottewill, R. H. Phase Transition, Equation of State, and Limiting Shear Viscosities of Hard Sphere Dispersions Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top. 1996, 54, 6633-6645 10.1103/PhysRevE.54.6633
187. Palberg, T. Colloidal Crystallization Dynamics Curr. Opin. Colloid Interface Sci. 1997, 2, 607-614 10.1016/S1359-0294(97)80053-2
188. Palberg, T. Crystallization Kinetics of Repulsive Colloidal Spheres J. Phys.: Condens. Matter 1999, 11, R323 10.1088/0953-8984/11/28/201
189. Anderson, V. J.; Lekkerkerker, H. N. W. Insights into Phase Transition Kinetics from Colloid Science Nature 2002, 416, 811-815 10.1038/416811a
190. Sear, R. P. Nucleation: Theory and Applications to Protein Solutions and Colloidal Suspensions J. Phys.: Condens. Matter 2007, 19, 033101 10.1088/0953-8984/19/3/033101
191. Gasser, U. Crystallization in Three- and Two-Dimensional Colloidal Suspensions J. Phys.: Condens. Matter 2009, 21, 203101 10.1088/0953-8984/21/20/203101
192. Palberg, T. Crystallization Kinetics of Colloidal Model Suspensions: Recent Achievements and New Perspectives J. Phys.: Condens. Matter 2014, 26, 333101 10.1088/0953-8984/26/33/333101
193. John, B. S.; Stroock, A.; Escobedo, F. A. Cubatic Liquid-Crystalline Behavior in a System of Hard Cuboids J. Chem. Phys. 2004, 120, 9383-9389 10.1063/1.1711594
194. Haji-Akbari, A.; Engel, M.; Keys, A. S.; Zheng, X.; Petschek, R. G.; Palffy-Muhoray, P.; Glotzer, S. C. Disordered, Quasicrystalline and Crystalline Phases of Densely Packed Tetrahedra Nature 2009, 462, 773-777 10.1038/nature08641
195. Damasceno, P. F.; Engel, M.; Glotzer, S. C. Predictive Self-Assembly of Polyhedra into Complex Structures Science 2012, 337, 453-457 10.1126/science.1220869
196. Agarwal, U.; Escobedo, F. A. Mesophase Behaviour of Polyhedral Particles Nat. Mater. 2011, 10, 230-235 10.1038/nmat2959
197. Ni, R.; Dijkstra, M. Crystal Nucleation of Colloidal Hard Dumbbells J. Chem. Phys. 2011, 134, 034501 10.1063/1.3528222
198. Thapar, V.; Escobedo, F. A. Localized Orientational Order Chaperones the Nucleation of Rotator Phases in Hard Polyhedral Particles Phys. Rev. Lett. 2014, 112, 048301 10.1103/PhysRevLett.112.048301
199. Auer, S.; Frenkel, D. Crystallization of Weakly Charged Colloidal Spheres: A Numerical Study J. Phys.: Condens. Matter 2002, 14, 7667 10.1088/0953-8984/14/33/308
200. Wette, P.; Schöpe, H. J.; Palberg, T. Crystallization in Charged Two-component Suspensions J. Chem. Phys. 2005, 122, 144901 10.1063/1.1872752
201. Punnathanam, S.; Monson, P. Crystal Nucleation in Binary Hard Sphere Mixtures: A Monte Carlo Simulation Study J. Chem. Phys. 2006, 125, 024508 10.1063/1.2208998
202. Wette, P.; Schöpe, H. J. Nucleation Kinetics in Deionized Charged Colloidal Model Systems: A Quantitative Study by Means of Classical Nucleation Theory Phys. Rev. E 2007, 75, 051405 10.1103/PhysRevE.75.051405
203. Williams, S. R.; Royall, C. P.; Bryant, G. Crystallization of Dense Binary Hard-Sphere Mixtures with Marginal Size Ratio Phys. Rev. Lett. 2008, 100, 225502 10.1103/PhysRevLett.100.225502
204. Peters, B. Competing Nucleation Pathways in a Mixture of Oppositely Charged Colloids: Out-of-Equilibrium Nucleation Revisited J. Chem. Phys. 2009, 131, 244103 10.1063/1.3271024
205. Schätzel, K.; Ackerson, B. J. Density Fluctuations During Crystallization of Colloids Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top. 1993, 48, 3766-3777 10.1103/PhysRevE.48.3766
206. Schöpe, H. J.; Bryant, G.; van Megen, W. Two-Step Crystallization Kinetics in Colloidal Hard-Sphere Systems Phys. Rev. Lett. 2006, 96, 175701 10.1103/PhysRevLett.96.175701
207. Schöpe, H. J.; Bryant, G.; van Megen, W. Effect of Polydispersity on the Crystallization Kinetics of Suspensions of Colloidal Hard Spheres when Approaching the Glass Transition J. Chem. Phys. 2007, 127, 084505 10.1063/1.2760207
208. Harland, J. L.; Henderson, S. I.; Underwood, S. M.; van Megen, W. Observation of Accelerated Nucleation in Dense Colloidal Fluids of Hard Sphere Particles Phys. Rev. Lett. 1995, 75, 3572-3575 10.1103/PhysRevLett.75.3572
209. Cheng, Z.; Zhu, J.; Russel, W. B.; Meyer, W. V.; Chaikin, P. M. Colloidal Hard-Sphere Crystallization Kinetics in Microgravity and Normal Gravity Appl. Opt. 2001, 40, 4146-4151 10.1364/AO.40.004146
210. Francis, P. S.; Martin, S.; Bryant, G.; van Megen, W.; Wilksch, P. A. A Bragg Scattering Spectrometer for Studying Crystallization of Colloidal Suspensions Rev. Sci. Instrum. 2002, 73, 3878-3884 10.1063/1.1512332
211. Schilling, T.; Schöpe, H. J.; Oettel, M.; Opletal, G.; Snook, I. Precursor-Mediated Crystallization Process in Suspensions of Hard Spheres Phys. Rev. Lett. 2010, 105, 025701 10.1103/PhysRevLett.105.025701
212. Filion, L.; Hermes, M.; Ni, R.; Dijkstra, M. Crystal Nucleation of Hard Spheres Using Molecular Dynamics, Umbrella Sampling, and Forward Flux Sampling: A Comparison of Simulation Techniques J. Chem. Phys. 2010, 133, 244115 10.1063/1.3506838
213. Filion, L.; Ni, R.; Frenkel, D.; Dijkstra, M. Simulation of Nucleation in Almost Hard-Sphere Colloids: The Discrepancy between Experiment and Simulation Persists J. Chem. Phys. 2011, 134, 134901 10.1063/1.3572059
214. Kawasaki, T.; Tanaka, H. Formation of a Crystal Nucleus from Liquid Proc. Natl. Acad. Sci. U. S. A. 2010, 107, 14036-14041 10.1073/pnas.1001040107
215. Shiryayev, A.; Gunton, J. D. Crystal Nucleation for a Model of Globular Proteins J. Chem. Phys. 2004, 120, 8318-8326 10.1063/1.1695321
216. Rosenbaum, D. F.; Zukoski, C. F. Protein Interactions and Crystallization J. Cryst. Growth 1996, 169, 752-758 10.1016/S0022-0248(96)00455-1
217. Piazza, R. Interactions and Phase Transitions in Protein Solutions Curr. Opin. Colloid Interface Sci. 2000, 5, 38-43 10.1016/S1359-0294(00)00034-0
218. Lomakin, A.; Asherie, N.; Benedek, G. B. Liquid-Solid Transition in Nuclei of Protein Crystals Proc. Natl. Acad. Sci. U. S. A. 2003, 100, 10254-10257 10.1073/pnas.1334069100
219. Liu, Y.; Wang, X.; Ching, C. B. Toward Further Understanding of Lysozyme Crystallization: Phase Diagram, Protein-Protein Interaction, Nucleation Kinetics and Growth Kinetics Cryst. Growth Des. 2010, 10, 548-558 10.1021/cg900919w
220. Liu, H.; Kumar, S. K.; Douglas, J. F. Self-Assembly-Induced Protein Crystallization Phys. Rev. Lett. 2009, 103, 018101 10.1103/PhysRevLett.103.018101
221. George, A.; Wilson, W. W. Predicting Protein Crystallization from a Dilute Solution Property Acta Crystallogr., Sect. D: Biol. Crystallogr. 1994, 50, 361-365 10.1107/S0907444994001216
222. Doye, J. P. K.; Louis, A. A.; Lin, I.-C.; Allen, L. R.; Noya, E. G.; Wilber, A. W.; Kok, H. C.; Lyus, R. Controlling Crystallization and Its Absence: Proteins, Colloids and Patchy Models Phys. Chem. Chem. Phys. 2007, 9, 2197 10.1039/b614955c
223. Dixit, N. M.; Zukoski, C. F. Crystal Nucleation Rates for Particles Experiencing Short-Range Attractions: Applications to Proteins J. Colloid Interface Sci. 2000, 228, 359-371 10.1006/jcis.2000.6944
224. Dixit, N. M.; Kulkarni, A. M.; Zukoski, C. F. Comparison of Experimental Estimates and Model Predictions of Protein Crystal Nucleation Rates Colloids Surf., A 2001, 190, 47-60 10.1016/S0927-7757(01)00664-1
225. Chang, J.; Lenhoff, A. M.; Sandler, S. I. Determination of Fluid-Solid Transitions in Model Protein Solutions Using the Histogram Reweighting Method and Expanded Ensemble Simulations J. Chem. Phys. 2004, 120, 3003-3014 10.1063/1.1638377
226. Jones, J. E. On. The Determination of Molecular Fields. II. From the Equation of State of a Gas Proc. R. Soc. London, Ser. A 1924, 106, 463-477 10.1098/rspa.1924.0082
227. Baidakov, V. G.; Tipeev, A. O.; Bobrov, K. S.; Ionov, G. V. Crystal Nucleation Rate Isotherms in Lennard-Jones Liquids J. Chem. Phys. 2010, 132, 234505 10.1063/1.3439585
228. van der Hoef, M. A. Free Energy of the Lennard-Jones Solid J. Chem. Phys. 2000, 113, 8142-8148 10.1063/1.1314342
229. de Wette, F. W.; Allen, R. E.; Hughes, D. S.; Rahman, A. Crystallization with a Lennard-Jones Potential: A Computer Experiment Phys. Lett. A 1969, 29, 548-549 10.1016/0375-9601(69)90430-7
230. Khrapak, S. A.; Morfill, G. E. Accurate Freezing and Melting Equations for the Lennard-Jones System J. Chem. Phys. 2011, 134, 094108 10.1063/1.3561698
231. Luo, S.-N.; Strachan, A.; Swift, D. C. Nonequilibrium Melting and Crystallization of a Model Lennard-Jones System J. Chem. Phys. 2004, 120, 11640-11649 10.1063/1.1755655
232. Morris, J. R.; Song, X. The Anisotropic Free Energy of the Lennard-Jones Crystal-Melt Interface J. Chem. Phys. 2003, 119, 3920-3925 10.1063/1.1591725
233. Davidchack, R. L.; Laird, B. B. Direct Calculation of the Crystal-Melt Interfacial Free Energies for Continuous Potentials: Application to the Lennard-Jones System J. Chem. Phys. 2003, 118, 7651-7657 10.1063/1.1563248
234. Broughton, J. Q.; Gilmer, G. H. Molecular Dynamics Investigation of the Crystal-Fluid Interface. VI. Excess Surface Free Energies of Crystal-Liquid Systems J. Chem. Phys. 1986, 84, 5759-5768 10.1063/1.449884
235. Bolhuis, P. G.; Frenkel, D.; Mau, S.-C.; Huse, D. A. Entropy Difference between Crystal Phases Nature 1997, 388, 235-236 10.1038/40779
236. Desgranges, C.; Delhommelle, J. Controlling Polymorphism During the Crystallization of an Atomic Fluid Phys. Rev. Lett. 2007, 98, 235502 10.1103/PhysRevLett.98.235502
237. Rahman, A. Correlations in the Motion of Atoms in Liquid Argon Phys. Rev. 1964, 136, A405-A411 10.1103/PhysRev.136.A405
238. Verlet, L. Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules Phys. Rev. 1967, 159, 98-103 10.1103/PhysRev.159.98
239. McGinty, D. J. Molecular Dynamics Studies of the Properties of Small Clusters of Argon Atoms J. Chem. Phys. 1973, 58, 4733-4742 10.1063/1.1679052
240. Mandell, M. J.; McTague, J. P.; Rahman, A. Crystal Nucleation in a Three Dimensional Lennard-Jones System: A Molecular Dynamics Study J. Chem. Phys. 1976, 64, 3699-3702 10.1063/1.432681
241. Rein ten Wolde, P.; Ruiz-Montero, M. J.; Frenkel, D. Numerical Calculation of the Rate of Crystal Nucleation in a Lennard-Jones System at Moderate Undercooling J. Chem. Phys. 1996, 104, 9932-9947 10.1063/1.471721
242. ten Wolde, P. R.; Ruiz-Montero, M. J.; Frenkel, D. Numerical Calculation of the Rate of Homogeneous Gas-Liquid Nucleation in a Lennard-Jones System J. Chem. Phys. 1999, 110, 1591-1599 10.1063/1.477799
243. Lechner, W.; Dellago, C. Accurate Determination of Crystal Structures Based on Averaged Local Bond Order Parameters J. Chem. Phys. 2008, 129, 114707 10.1063/1.2977970
244. Kalikmanov, V. I.; Wölk, J.; Kraska, T. Argon Nucleation: Bringing Together Theory, Simulations, and Experiment J. Chem. Phys. 2008, 128, 124506 10.1063/1.2888995
245. Bai, X.-M.; Li, M. Test of Classical Nucleation Theory via Molecular-Dynamics Simulation J. Chem. Phys. 2005, 122, 224510 10.1063/1.1931661
246. Bai, X.-M.; Li, M. Calculation of Solid-Liquid Interfacial Free Energy: A Classical Nucleation Theory Based Approach J. Chem. Phys. 2006, 124, 124707 10.1063/1.2184315
247. Wang, H.; Gould, H.; Klein, W. Homogeneous and Heterogeneous Nucleation of Lennard-Jones Liquids Phys. Rev. E 2007, 76, 031604 10.1103/PhysRevE.76.031604
248. Moroni, D.; ten Wolde, P. R.; Bolhuis, P. G. Interplay between Structure and Size in a Critical Crystal Nucleus Phys. Rev. Lett. 2005, 94, 235703 10.1103/PhysRevLett.94.235703
249. Huitema, H.; van der Eerden, J.; Janssen, J.; Human, H. Thermodynamics and Kinetics of Homogeneous Crystal Nucleation Studied by Computer Simulation Phys. Rev. B: Condens. Matter Mater. Phys. 2000, 62, 14690-14702 10.1103/PhysRevB.62.14690
250. Peng, L. J.; Morris, J. R.; Aga, R. S. A Parameter-Free Prediction of Simulated Crystal Nucleation Times in the Lennard-Jones System: From the Steady-State Nucleation to the Transient Time Regime J. Chem. Phys. 2010, 133, 084505 10.1063/1.3472301
251. Klein, W.; Leyvraz, F. Crystalline Nucleation in Deeply Quenched Liquids Phys. Rev. Lett. 1986, 57, 2845-2848 10.1103/PhysRevLett.57.2845
252. ten Wolde, P.; Ruiz-Montero, M.; Frenkel, D. Numerical Evidence for bcc Ordering at the Surface of a Critical fcc Nucleus Phys. Rev. Lett. 1995, 75, 2714-2717 10.1103/PhysRevLett.75.2714
253. Rein ten Wolde, P.; Frenkel, D. Homogeneous Nucleation and the Ostwald Step Rule Phys. Chem. Chem. Phys. 1999, 1, 2191-2196 10.1039/a809346f
254. Desgranges, C.; Delhommelle, J. Molecular Mechanism for the Cross-Nucleation between Polymorphs J. Am. Chem. Soc. 2006, 128, 10368-10369 10.1021/ja063218f
255. Wang, X.; Mi, J.; Zhong, C. Density Functional Theory for Crystal-Liquid Interfaces of Lennard-Jones Fluid J. Chem. Phys. 2013, 138, 164704 10.1063/1.4802633
256. Delhommelle, J. Crystal Nucleation and Growth from Supercooled Melts Mol. Simul. 2011, 37, 613-620 10.1080/08927022.2011.566611
257. Turnbull, D.; Vonnegut, B. Nucleation Catalysis Ind. Eng. Chem. 1952, 44, 1292-1298 10.1021/ie50510a031
258. Mithen, J. P.; Sear, R. P. Computer Simulation of Epitaxial Nucleation of a Crystal on a Crystalline Surface J. Chem. Phys. 2014, 140, 084504 10.1063/1.4866035
259. Jungblut, S.; Dellago, C. Heterogeneous Crystallization on Tiny Clusters Europhys. Lett. 2011, 96, 56006 10.1209/0295-5075/96/56006
260. Page, A. J.; Sear, R. P. Crystallization Controlled by the Geometry of a Surface J. Am. Chem. Soc. 2009, 131, 17550-17551 10.1021/ja9085512
261. Zhang, H.; Peng, S.; Long, X.; Zhou, X.; Liang, J.; Wan, C.; Zheng, J.; Ju, X. Wall-Induced Phase Transition Controlled by Layering Freezing Phys. Rev. E 2014, 89, 032412 10.1103/PhysRevE.89.032412
262. Honeycutt, J. D.; Andersen, H. C. Small System Size Artifacts in the Molecular Dynamics Simulation of Homogeneous Crystal Nucleation in Supercooled Atomic Liquids J. Phys. Chem. 1986, 90, 1585-1589 10.1021/j100399a026
263. Swope, W.; Andersen, H. 106-Particle Molecular-Dynamics Study of Homogeneous Nucleation of Crystals in a Supercooled Atomic Liquid Phys. Rev. B: Condens. Matter Mater. Phys. 1990, 41, 7042-7054 10.1103/PhysRevB.41.7042
264. Sutton, A. P.; Chen, J. Long-Range Finnis-Sinclair Potentials Philos. Mag. Lett. 1990, 61, 139-146 10.1080/09500839008206493
265. Fumi, F.; Tosi, M. Ionic Sizes and Born Repulsive Parameters in the NaCl-Type Alkali Halides J. Phys. Chem. Solids 1964, 25, 31-43 10.1016/0022-3697(64)90159-3
266. Stillinger, F. H.; Weber, T. A. Computer Simulation of Local Order in Condensed Phases of Silicon Phys. Rev. B: Condens. Matter Mater. Phys. 1985, 31, 5262-5271 10.1103/PhysRevB.31.5262
267. Tersoff, J. New Empirical Approach for the Structure and Energy of Covalent Systems Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 6991-7000 10.1103/PhysRevB.37.6991
268. Tersoff, J. Modeling Solid-State Chemistry: Interatomic Potentials for Multicomponent Systems Phys. Rev. B: Condens. Matter Mater. Phys. 1989, 39, 5566-5568 10.1103/PhysRevB.39.5566
269. Brenner, D. W.; Shenderova, O. A.; Harrison, J. A.; Stuart, S. J.; Ni, B.; Sinnott, S. B. A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons J. Phys.: Condens. Matter 2002, 14, 783 10.1088/0953-8984/14/4/312
270. Ackland, G. J.; Thetford, R. An Improved N-Body Semi-Empirical Model for Body-Centred Cubic Transition Metals Philos. Mag. A 1987, 56, 15-30 10.1080/01418618708204464
271. Daw, M. S.; Foiles, S. M.; Baskes, M. I. The Embedded-Atom Method: A Review of Theory and Applications Mater. Sci. Rep. 1993, 9, 251-310 10.1016/0920-2307(93)90001-U
272. Ercolessi, F.; Adams, J. B. Interatomic Potentials from First-Principles Calculations: The Force-Matching Method Europhys. Lett. 1994, 26, 583 10.1209/0295-5075/26/8/005
273. Ercolessi, F.; Tosatti, E.; Parrinello, M. Au (100) Surface Reconstruction Phys. Rev. Lett. 1986, 57, 719-722 10.1103/PhysRevLett.57.719
274. Hou, Z.; Tian, Z.; Liu, R.; Dong, K.; Yu, A. Formation Mechanism of Bulk Nanocrystalline Aluminium with Multiply Twinned Grains by Liquid Quenching: A Molecular Dynamics Simulation Study Comput. Mater. Sci. 2015, 99, 256-261 10.1016/j.commatsci.2014.12.037
275. Shibuta, Y.; Oguchi, K.; Takaki, T.; Ohno, M. Homogeneous Nucleation and Microstructure Evolution in Million-Atom Molecular Dynamics Simulation Sci. Rep. 2015, 5, 13534 10.1038/srep13534
276. Shibuta, Y.; Oguchi, K.; Ohno, M. Million-Atom Molecular Dynamics Simulation on Spontaneous Evolution of Anisotropy in Solid Nucleus During Solidification of Iron Scr. Mater. 2014, 86, 20-23 10.1016/j.scriptamat.2014.04.021
277. Aguado, A.; Jarrold, M. F. Melting and Freezing of Metal Clusters Annu. Rev. Phys. Chem. 2011, 62, 151-172 10.1146/annurev-physchem-032210-103454
278. Shibuta, Y. A Molecular Dynamics Study of Effects of Size and Cooling Rate on the Structure of Molybdenum Nanoparticles J. Therm. Sci. Technol. 2012, 7, 45-57 10.1299/jtst.7.45
279. Yakubovich, A. V.; Sushko, G.; Schramm, S.; Solov'yov, A. V. Kinetics of Liquid-Solid Phase Transition in Large Nickel Clusters Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 035438 10.1103/PhysRevB.88.035438
280. Milek, T.; Zahn, D. Molecular Simulation of Ag Nanoparticle Nucleation from Solution: Redox-Reactions Direct the Evolution of Shape and Structure Nano Lett. 2014, 14, 4913-4917 10.1021/nl502503t
281. Pan, H.; Shou, W. Single Crystal Formation in Micro/Nano-Confined Domains by Melt-Mediated Crystallization Without Seeds J. Phys. D: Appl. Phys. 2015, 48, 225302 10.1088/0022-3727/48/22/225302
282. Lü, Y.; Chen, M. Surface Layering-Induced Crystallization of Ni-Si Alloy Drops Acta Mater. 2012, 60, 4636-4645 10.1016/j.actamat.2012.03.038
283. Li, T.; Donadio, D.; Ghiringhelli, L. M.; Galli, G. Surface-Induced Crystallization in Supercooled Tetrahedral Liquids Nat. Mater. 2009, 8, 726-730 10.1038/nmat2508
284. Molinero, V.; Moore, E. B. Water Modeled as an Intermediate Element between Carbon and Silicon J. Phys. Chem. B 2009, 113, 4008-4016 10.1021/jp805227c
285. Haji-Akbari, A.; DeFever, R. S.; Sarupria, S.; Debenedetti, P. G. Suppression of Sub-Surface Freezing in Free-Standing Thin Films of a Coarse-Grained Model of Water Phys. Chem. Chem. Phys. 2014, 16, 25916-25927 10.1039/C4CP03948C
286. Gianetti, M. M.; Haji-Akbari, A.; Paula Longinotti, M.; Debenedetti, P. G. Computational Investigation of Structure, Dynamics and Nucleation Kinetics of a Family of Modified Stillinger-Weber Model Fluids in Bulk and Free-standing Thin Films Phys. Chem. Chem. Phys. 2016, 18, 4102-4111 10.1039/C5CP06535F
287. Li, T.; Donadio, D.; Galli, G. Ice Nucleation at the Nanoscale Probes No Man's Land of Water Nat. Commun. 2013, 4, 1887 10.1038/ncomms2918
288. Li, T.; Donadio, D.; Galli, G. Nucleation of Tetrahedral Solids: A Molecular Dynamics Study of Supercooled Liquid Silicon J. Chem. Phys. 2009, 131, 224519 10.1063/1.3268346
289. Valeriani, C.; Sanz, E.; Frenkel, D. Rate of Homogeneous Crystal Nucleation in Molten NaCl J. Chem. Phys. 2005, 122, 194501 10.1063/1.1896348
290. Raoux, S.; Welnich, W.; Ielmini, D. Phase Change Materials and Their Application to Nonvolatile Memories Chem. Rev. 2010, 110, 240-267 10.1021/cr900040x
291. Lencer, D.; Salinga, M.; Wuttig, M. Design Rules for Phase-Change Materials in Data Storage Applications Adv. Mater. 2011, 23, 2030-2058 10.1002/adma.201004255
292. Wuttig, M.; Yamada, N. Phase-Change Materials for Rewriteable Data Storage Nat. Mater. 2007, 6, 824-832 10.1038/nmat2009
293. Orava, J.; Greer, A. L.; Gholipour, B.; Hewak, D. W.; Smith, C. E. Characterization of Supercooled Liquid Ge2Sb2Te5 and its Crystallization by Ultrafast-heating Calorimetry Nat. Mater. 2012, 11, 279-283 10.1038/nmat3275
294. Zalden, P.; von Hoegen, A.; Landreman, P.; Wuttig, M.; Lindenberg, A. M. How Supercooled Liquid Phase-Change Materials Crystallize: Snapshots after Femtosecond Optical Excitation Chem. Mater. 2015, 27, 5641-5646 10.1021/acs.chemmater.5b02011
295. 5 Phase-Change Memory Materials Nat. Mater. 2008, 7, 399-405 10.1038/nmat2157
296. 5 Phase-Change Materials Phys. Rev. Lett. 2011, 107, 145702 10.1103/PhysRevLett.107.145702
297. Sosso, G. C.; Miceli, G.; Caravati, S.; Behler, J.; Bernasconi, M. Neural Network Interatomic Potential for the Phase Change Material GeTe Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 174103 10.1103/PhysRevB.85.174103
298. Behler, J.; Parrinello, M. Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Phys. Rev. Lett. 2007, 98, 146401 10.1103/PhysRevLett.98.146401
299. Sosso, G. C.; Miceli, G.; Caravati, S.; Giberti, F.; Behler, J.; Bernasconi, M. Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations J. Phys. Chem. Lett. 2013, 4, 4241-4246 10.1021/jz402268v
300. Sosso, G. C.; Salvalaglio, M.; Behler, J.; Bernasconi, M.; Parrinello, M. Heterogeneous Crystallization of the Phase Change Material GeTe via Atomistic Simulations J. Phys. Chem. C 2015, 119, 6428-6434 10.1021/acs.jpcc.5b00296
301. Debenedetti, P. G.; Stillinger, F. H. Supercooled Liquids and the Glass Transition Nature 2001, 410, 259-267 10.1038/35065704
302. Sosso, G. C.; Behler, J.; Bernasconi, M. Breakdown of Stokes-Einstein Relation in the Supercooled Liquid State of Phase Change Materials Phys. Status Solidi B 2012, 249, 1880-1885 10.1002/pssb.201200355
303. Potapczuk, M. G. Aircraft Icing Research at NASA Glenn Research Center J. Aerospace Eng. 2013, 26, 260-276 10.1061/(ASCE)AS.1943-5525.0000322
304. Ye, Z.; Wu, J.; Ferradi, N. E.; Shi, X. Anti-icing for key highway locations: fixed automated spray technology Can. J. Civ. Eng. 2013, 40, 11-18 10.1139/cjce-2012-0226
305. Padayachee, K.; Watt, M.; Edwards, N.; Mycock, D. Cryopreservation as a tool for the conservation of Eucalyptus genetic variability: concepts and challenges South. Forests: J. Forest. Sci. 2009, 71, 165-170 10.2989/SF.2009.71.2.12.827
306. Baker, M. Cloud microphysics and climate Science 1997, 276, 1072-1078 10.1126/science.276.5315.1072
307. Carslaw, K. S.; Harrison, R. G.; Kirkby, J. Cosmic Rays, Clouds, and Climate Science 2002, 298, 1732-1737 10.1126/science.1076964
308. Li, T.; Donadio, D.; Russo, G.; Galli, G. Homogeneous Ice Nucleation from Supercooled Water Phys. Chem. Chem. Phys. 2011, 13, 19807-19813 10.1039/c1cp22167a
309. Moore, E. B.; Molinero, V. Structural Transformation in Supercooled Water Controls the Crystallization Rate of Ice Nature 2011, 479, 506-508 10.1038/nature10586
310. Reinhardt, A.; Doye, J. P. K. Free Energy Landscapes for Homogeneous Nucleation of Ice for a Monatomic Water Model J. Chem. Phys. 2012, 136, 054501 10.1063/1.3677192
311. Russo, J.; Romano, F.; Tanaka, H. New Metastable Form of Ice and Its Role in the Homogeneous Crystallization of Water Nat. Mater. 2014, 13, 733-739 10.1038/nmat3977
312. Espinosa, J. R.; Sanz, E.; Valeriani, C.; Vega, C. Homogeneous Ice Nucleation Evaluated for Several Water Models J. Chem. Phys. 2014, 141, 18C529 10.1063/1.4897524
313. Haji-Akbari, A.; Debenedetti, P. G. Direct Calculation of Ice Homogeneous Nucleation Rate for a Molecular Model of Water Proc. Natl. Acad. Sci. U. S. A. 2015, 112, 10582-10588 10.1073/pnas.1509267112
314. Hagen, D. E.; Anderson, R. J.; Kassner, J. L., Jr Homogeneous condensation-freezing nucleation rate measurements for small water droplets in an expansion cloud chamber J. Atmos. Sci. 1981, 38, 1236-1243 10.1175/1520-0469(1981)038<1236:HCNRMF>2.0.CO;2
315. Taborek, P. Nucleation in emulsified supercooled water Phys. Rev. B: Condens. Matter Mater. Phys. 1985, 32, 5902 10.1103/PhysRevB.32.5902
316. DeMott, P. J.; Rogers, D. C. Freezing nucleation rates of dilute solution droplets measured between-30 and-40 C in laboratory simulations of natural clouds J. Atmos. Sci. 1990, 47, 1056-1064 10.1175/1520-0469(1990)047<1056:FNRODS>2.0.CO;2
317. Pruppacher, H. A new look at homogeneous ice nucleation in supercooled water drops J. Atmos. Sci. 1995, 52, 1924-1933 10.1175/1520-0469(1995)052<1924:ANLAHI>2.0.CO;2
318. Krämer, B.; Hübner, O.; Vortisch, H.; Wöste, L.; Leisner, T.; Schwell, M.; Rühl, E.; Baumgärtel, H. Homogeneous nucleation rates of supercooled water measured in single levitated microdroplets J. Chem. Phys. 1999, 111, 6521-6527 10.1063/1.479946
319. Bartell, L. S.; Chushak, Y. G. Nucleation of Ice in Large Water Clusters: Experiment and Simulation. In Water in Confining Geometries; Buch, V.; Devlin, J. P., Eds.; Springer Series in Cluster Physics; Springer: Berlin, 2003; Chapter 17, pp 399-424.
320. Stöckel, P.; Weidinger, I. M.; Baumgärtel, H.; Leisner, T. Rates of homogeneous ice nucleation in levitated H2O and D2O droplets J. Phys. Chem. A 2005, 109, 2540-2546 10.1021/jp047665y
321. Stan, C. A.; Schneider, G. F.; Shevkoplyas, S. S.; Hashimoto, M.; Ibanescu, M.; Wiley, B. J.; Whitesides, G. M. A microfluidic apparatus for the study of ice nucleation in supercooled water drops Lab Chip 2009, 9, 2293-2305 10.1039/b906198c
322. Moore, E. B.; Molinero, V. Ice Crystallization in Water's No-Man's Land J. Chem. Phys. 2010, 132, 244504 10.1063/1.3451112
323. Avrami, M. Kinetics of Phase Change. I General Theory J. Chem. Phys. 1939, 7, 1103-1112 10.1063/1.1750380
324. Avrami, M. Kinetics of Phase Change. II Transformation Time Relations for Random Distribution of Nuclei J. Chem. Phys. 1940, 8, 212-224 10.1063/1.1750631
325. Hage, W.; Hallbrucker, A.; Mayer, E.; Johari, G. P. Crystallization Kinetics of Water below 150 K J. Chem. Phys. 1994, 100, 2743-2747 10.1063/1.466468
326. Hage, W.; Hallbrucker, A.; Mayer, E.; Johari, G. P. Kinetics of Crystallizing D2O Water near 150 K by Fourier Transform Infrared Spectroscopy and a Comparison with the Corresponding Calorimetric Studies on H2O Water J. Chem. Phys. 1995, 103, 545-550 10.1063/1.470140
327. Gránásy, L.; Pusztai, T.; James, P. F. Interfacial properties deduced from nucleation experiments: a Cahn-Hilliard analysis J. Chem. Phys. 2002, 117, 6157-6168 10.1063/1.1502652
328. Malkin, T. L.; Murray, B. J.; Brukhno, A. V.; Anwar, J.; Salzmann, C. G. Structure of Ice Crystallized from Supercooled Water Proc. Natl. Acad. Sci. U. S. A. 2012, 109, 1041-1045 10.1073/pnas.1113059109
329. Angell, C.; Shuppert, J.; Tucker, J. Anomalous properties of supercooled water. Heat capacity, expansivity, and proton magnetic resonance chemical shift from 0 to-38% J. Phys. Chem. 1973, 77, 3092-3099 10.1021/j100644a014
330. English, N. J.; Tse, J. S. Massively parallel molecular dynamics simulation of formation of ice-crystallite precursors in supercooled water: Incipient-nucleation behavior and role of system size Phys. Rev. E 2015, 92, 032132 10.1103/PhysRevE.92.032132
331. Matsumoto, M.; Saito, S.; Ohmine, I. Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing Nature 2002, 416, 409-413 10.1038/416409a
332. Vrbka, L.; Jungwirth, P. Homogeneous Freezing of Water Starts in the Subsurface J. Phys. Chem. B 2006, 110, 18126-18129 10.1021/jp064021c
333. Moore, E. B.; Molinero, V. Is It Cubic? Ice Crystallization from Deeply Supercooled Water Phys. Chem. Chem. Phys. 2011, 13, 20008 10.1039/c1cp22022e
334. Abascal, J. L. F.; Sanz, E.; Garciá Fernández, R.; Vega, C. A Potential Model for the Study of Ices and Amorphous Water: TIP4P/Ice J. Chem. Phys. 2005, 122, 234511 10.1063/1.1931662
335. Palmer, J. C.; Martelli, F.; Liu, Y.; Car, R.; Panagiotopoulos, A. Z.; Debenedetti, P. G. Metastable Liquid-Liquid Transition in a Molecular Model of Water Nature 2014, 510, 385-388 10.1038/nature13405
336. Chandler, D. Illusions of phase coexistence: Comments on "Metastable liquid-liquid transition..." by J. C. Palmer et al., Nature 510, 385 (2014). 2014, arXiv e-Print archive. arXiv:1407.6854. (accessed November 2015).
337. Palmer, J. C.; Debenedetti, P. G.; Car, R.; Panagiotopoulos, A. Z. Response to Comment [arXiv: 1407.6854] on Palmer et al., Nature, 510, 385, 2014. 2014, arXiv e-Print archive. arXiv:1407.7884. (accessed November 2015).
338. Herbert, R. J.; Murray, B. J.; Dobbie, S. J.; Koop, T. Sensitivity of Liquid Clouds to Homogenous Freezing Parameterizations Geophys. Res. Lett. 2015, 42, 1599-1605 10.1002/2014GL062729
339. Carrasco, J.; Hodgson, A.; Michaelides, A. A molecular perspective of water at metal interfaces Nat. Mater. 2012, 11, 667-674 10.1038/nmat3354
340. Murray, B. J.; O'Sullivan, D.; Atkinson, J. D.; Webb, M. E. Ice nucleation by particles immersed in supercooled cloud droplets Chem. Soc. Rev. 2012, 41, 6519-6554 10.1039/c2cs35200a
341. Nie, S.; Feibelman, P. J.; Bartelt, N. C.; Thürmer, K. Pentagons and heptagons in the first water layer on Pt(111) Phys. Rev. Lett. 2010, 105, 026102 10.1103/PhysRevLett.105.026102
342. 2 (111) Surface J. Chem. Phys. 2002, 117, 800-807 10.1063/1.1484377
343. Nutt, D. R.; Stone, A. J. Ice nucleation on a model hexagonal surface Langmuir 2004, 20, 8715-8720 10.1021/la048958l
344. Sadtchenko, V.; Ewing, G. E.; Nutt, D. R.; Stone, A. J. Instability of ice films Langmuir 2002, 18, 4632-4636 10.1021/la0255370
345. Hu, X. L.; Michaelides, A. Ice formation on kaolinite: Lattice match or amphoterism? Surf. Sci. 2007, 601, 5378-5381 10.1016/j.susc.2007.09.012
346. Hu, X. L.; Michaelides, A. Water on the hydroxylated (001) surface of kaolinite: From monomer adsorption to a flat 2D wetting layer Surf. Sci. 2008, 602, 960-974 10.1016/j.susc.2007.12.032
347. Pruppacher, H. R.; Klett, J. D. Microphysics of Clouds and Precipitation: Second Revised and Enlarged Edition with an Introduction to Cloud Chemistry and Cloud Electricity; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1997.
348. Croteau, T.; Bertram, A. K.; Patey, G. N. Adsorption and structure of water on Kaolinite surfaces: Possible insight into ice nucleation from grand canonical Monte Carlo calculations J. Phys. Chem. A 2008, 112, 10708-10712 10.1021/jp805615q
349. Croteau, T.; Bertram, A. K.; Patey, G. N. Simulation of water adsorption on kaolinite under atmospheric conditions J. Phys. Chem. A 2009, 113, 7826-7833 10.1021/jp902453f
350. Cygan, R. T.; Liang, J. J.; Kalinichev, A. G. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field J. Phys. Chem. B 2004, 108, 1255 10.1021/jp0363287
351. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271 10.1021/j100308a038
352. Cox, S. J.; Kathmann, S. M.; Purton, J. A.; Gillan, M. J.; Michaelides, A. Non-hexagonal ice at hexagonal surfaces: The role of lattice mismatch Phys. Chem. Chem. Phys. 2012, 14, 7944-7949 10.1039/c2cp23438f
353. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of simple potential functions for simulating liquid water J. Chem. Phys. 1983, 79, 926 10.1063/1.445869
354. Yan, J. Y.; Patey, G. N. Heterogeneous Ice Nucleation Induced by Electric Fields J. Phys. Chem. Lett. 2011, 2, 2555-2559 10.1021/jz201113m
355. Cox, S. J.; Raza, Z.; Kathmann, S. M.; Slater, B.; Michaelides, A. The microscopic features of heterogeneous ice nucleation may affect the macroscopic morphology of atmospheric ice crystals Faraday Discuss. 2014, 167, 389-403 10.1039/c3fd00059a
356. Abascal, J. L. F.; Vega, C. A general purpose model for the condensed phases of water: TIP4P/2005 J. Chem. Phys. 2005, 123, 234505 10.1063/1.2121687
357. Zielke, S. A.; Bertram, A. K.; Patey, G. N. Simulations of Ice Nucleation by Kaolinite (001) with Rigid and Flexible Surfaces J. Phys. Chem. B 2016, 120, 1726-1734 10.1021/acs.jpcb.5b09052
358. Lupi, L.; Hudait, A.; Molinero, V. Heterogeneous Nucleation of Ice on Carbon Surfaces J. Am. Chem. Soc. 2014, 136, 3156-3164 10.1021/ja411507a
359. Lupi, L.; Molinero, V. Does Hydrophilicity of Carbon Particles Improve Their Ice Nucleation Ability? J. Phys. Chem. A 2014, 118, 7330-7337 10.1021/jp4118375
360. Cox, S. J.; Kathmann, S. M.; Slater, B.; Michaelides, A. Molecular simulations of heterogeneous ice nucleation. I. Controlling ice nucleation through surface hydrophilicity J. Chem. Phys. 2015, 142, 184704 10.1063/1.4919714
361. Cox, S. J.; Kathmann, S. M.; Slater, B.; Michaelides, A. Molecular simulations of heterogeneous ice nucleation. II. Peeling back the layers J. Chem. Phys. 2015, 142, 184705 10.1063/1.4919715
362. Whale, T. F.; Rosillo-Lopez, M.; Murray, B. J.; Salzmann, C. G. Ice Nucleation Properties of Oxidized Carbon Nanomaterials J. Phys. Chem. Lett. 2015, 6, 3012-3016 10.1021/acs.jpclett.5b01096
363. Zhang, X.-X.; Chen, M.; Fu, M. Impact of Surface Nanostructure on Ice Nucleation J. Chem. Phys. 2014, 141, 124709 10.1063/1.4896149
364. Fitzner, M.; Sosso, G. C.; Cox, S. J.; Michaelides, A. The Many Faces of Heterogeneous Ice Nucleation: Interplay between Surface Morphology and Hydrophobicity J. Am. Chem. Soc. 2015, 137, 13658-13669 10.1021/jacs.5b08748
365. Bi, Y.; Cabriolu, R.; Li, T. Heterogeneous Ice Nucleation Controlled by the Coupling of Surface Crystallinity and Surface Hydrophilicity J. Phys. Chem. C 2016, 120, 1507-1514 10.1021/acs.jpcc.5b09740
366. Reinhardt, A.; Doye, J. P. K. Effects of surface interactions on heterogeneous ice nucleation for a monatomic water model J. Chem. Phys. 2014, 141, 084501 10.1063/1.4892804
367. Cabriolu, R.; Li, T. Ice Nucleation on Carbon Surface Supports the Classical Theory for Heterogeneous Nucleation Phys. Rev. E 2015, 91, 052402 10.1103/PhysRevE.91.052402
368. Aber, J. E.; Arnold, S.; Garetz, B. A.; Myerson, A. S. Strong dc Electric Field Applied to Supersaturated Aqueous Glycine Solution Induces Nucleation of the Gamma Polymorph Phys. Rev. Lett. 2005, 94, 145503 10.1103/PhysRevLett.94.145503
369. Zielke, S. A.; Bertram, A. K.; Patey, G. N. A Molecular Mechanism of Ice Nucleation on Model AgI Surfaces J. Phys. Chem. B 2015, 119, 9049-9055 10.1021/jp508601s
370. Fraux, G.; Doye, J. P. K. Note: Heterogeneous ice nucleation on silver-iodide-like surfaces J. Chem. Phys. 2014, 141, 216101 10.1063/1.4902382
371. Tasker, P. W. The Stability of Ionic Crystal Surfaces J. Phys. C: Solid State Phys. 1979, 12, 4977 10.1088/0022-3719/12/22/036
372. Anderson, B. J.; Hallett, J. Supersaturation and time dependence of ice nucleation from the vapor on single crystal substrates J. Atmos. Sci. 1976, 33, 822-832 10.1175/1520-0469(1976)033<0822:SATDOI>2.0.CO;2
373. Price, S. L. Predicting Crystal Structures of Organic Compounds Chem. Soc. Rev. 2014, 43, 2098-2111 10.1039/C3CS60279F
374. Bauer, J.; Spanton, S.; Henry, R.; Quick, J.; Dziki, W.; Porter, W.; Morris, J. Ritonavir: An Extraordinary Example of Conformational Polymorphism Pharm. Res. 2001, 18, 859-866 10.1023/A:1011052932607
375. Datta, S.; Grant, D. J. W. Crystal Structures of Drugs: Advances in Determination Prediction and Engineering Nat. Rev. Drug Discovery 2004, 3, 42-57 10.1038/nrd1280
376. Lee, E. H. A. Practical Guide to Pharmaceutical Polymorph Screening & Selection Asian J. Pharm. Sci. 2014, 9, 163-175 10.1016/j.ajps.2014.05.002
377. Davey, R. J.; Schroeder, S. L. M.; ter Horst, J. H. Nucleation of Organic Crystals-A Molecular Perspective Angew. Chem., Int. Ed. 2013, 52, 2166-2179 10.1002/anie.201204824
378. Agarwal, V.; Peters, B. Solute precipitate nucleation: A review of theory and simulation advances. In Advances in Chemical Physics; Rice, S. A.; Dinner, A. R., Eds.; John Wiley & Sons, Inc.: New York, 2014; Vol. 155, pp 97-160.
379. Santiso, E. E.; Trout, B. L. A General Set of Order Parameters for Molecular Crystals J. Chem. Phys. 2011, 134, 064109 10.1063/1.3548889
380. Yu, T.-Q.; Chen, P.-Y.; Chen, M.; Samanta, A.; Vanden-Eijnden, E.; Tuckerman, M. Order-Parameter-Aided Temperature-Accelerated Sampling for the Exploration of Crystal Polymorphism and Solid-Liquid Phase Transitions J. Chem. Phys. 2014, 140, 214109 10.1063/1.4878665
381. Duff, N.; Peters, B. Polymorph Specific RMSD Local Order Parameters for Molecular Crystals and Nuclei: α-, β-, and γ-Glycine J. Chem. Phys. 2011, 135, 134101 10.1063/1.3638268
382. Shetty, R.; Escobedo, F. A.; Choudhary, D.; Clancy, P. A Novel Algorithm for Characterization of Order in Materials J. Chem. Phys. 2002, 117, 4000-4009 10.1063/1.1494986
383. Grossier, R.; Veesler, S. Reaching One Single and Stable Critical Cluster Through Finite-Sized Systems Cryst. Growth Des. 2009, 9, 1917-1922 10.1021/cg801165b
384. Zimmermann, N. E. R.; Vorselaars, B.; Quigley, D.; Peters, B. Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates J. Am. Chem. Soc. 2015, 137, 13352-13361 10.1021/jacs.5b08098
385. Duff, N.; Peters, B. Nucleation in a Potts Lattice Gas Model of Crystallization from Solution J. Chem. Phys. 2009, 131, 184101 10.1063/1.3250934
386. Agarwal, V.; Peters, B. Nucleation Near the Eutectic Point in a Potts-Lattice Gas Model J. Chem. Phys. 2014, 140, 084111 10.1063/1.4865338
387. Reguera, D.; Bowles, R. K.; Djikaev, Y.; Reiss, H. Phase Transitions in Systems Small Enough to be Clusters J. Chem. Phys. 2003, 118, 340-353 10.1063/1.1524192
388. Salvalaglio, M.; Perego, C.; Giberti, F.; Mazzotti, M.; Parrinello, M. Molecular-Dynamics Simulations of Urea Nucleation from Aqueous Solution Proc. Natl. Acad. Sci. U. S. A. 2015, 112, E6-E14 10.1073/pnas.1421192111
389. Agarwal, A.; Wang, H.; Schütte, C.; Site, L. D. Chemical Potential of Liquids and Mixtures via Adaptive Resolution Simulation J. Chem. Phys. 2014, 141, 034102 10.1063/1.4886807
390. Perego, C.; Salvalaglio, M.; Parrinello, M. Molecular Dynamics Simulations of Solutions at Constant Chemical Potential J. Chem. Phys. 2015, 142, 144113 10.1063/1.4917200
391. Piana, S.; Gale, J. D. Understanding the Barriers to Crystal Growth: Dynamical Simulation of the Dissolution and Growth of Urea from Aqueous Solution J. Am. Chem. Soc. 2005, 127, 1975-1982 10.1021/ja043395l
392. Piana, S.; Reyhani, M.; Gale, J. D. Simulating Micrometre-Scale Crystal Growth from Solution Nature 2005, 438, 70-73 10.1038/nature04173
393. Salvalaglio, M.; Vetter, T.; Giberti, F.; Mazzotti, M.; Parrinello, M. Uncovering Molecular Details of Urea Crystal Growth in the Presence of Additives J. Am. Chem. Soc. 2012, 134, 17221-17233 10.1021/ja307408x
394. Salvalaglio, M.; Vetter, T.; Mazzotti, M.; Parrinello, M. Controlling and Predicting Crystal Shapes: The Case of Urea Angew. Chem., Int. Ed. 2013, 52, 13369-13372 10.1002/anie.201304562
395. Salvalaglio, M.; Mazzotti, M.; Parrinello, M. Urea Homogeneous Nucleation Mechanism Is Solvent Dependent Faraday Discuss. 2015, 179, 291-307 10.1039/C4FD00235K
396. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules J. Am. Chem. Soc. 1995, 117, 5179-5197 10.1021/ja00124a002
397. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. Development and Testing of a General Amber Force Field J. Comput. Chem. 2004, 25, 1157-1174 10.1002/jcc.20035
398. Giberti, F.; Salvalaglio, M.; Mazzotti, M.; Parrinello, M. Insight into the Nucleation of Urea Crystals from the Melt Chem. Eng. Sci. 2015, 121, 51-59 10.1016/j.ces.2014.08.032
399. Dey, A.; Bomans, P. H. H.; Müller, F. A.; Will, J.; Frederik, P. M.; de With, G.; Sommerdijk, N. A. J. M. The Role of Prenucleation Clusters in Surface-Induced Calcium Phosphate Crystallization Nat. Mater. 2010, 9, 1010-1014 10.1038/nmat2900
400. Yani, Y.; Chow, P. S.; Tan, R. B. H. Glycine Open Dimers in Solution: New Insights into α-Glycine Nucleation and Growth Cryst. Growth Des. 2012, 12, 4771-4778 10.1021/cg300452n
401. Ectors, P.; Duchstein, P.; Zahn, D. From Oligomers towards a Racemic Crystal: Molecular Simulation of DL-Norleucine Crystal Nucleation from Solution CrystEngComm 2015, 17, 6884-6889 10.1039/C4CE02078B
402. Ohtaki, H.; Fukushima, N. Nucleation Processes of NaCl and CsF Crystals from Aqueous Solutions Studied by Molecular Dynamics Simulations Pure Appl. Chem. 1991, 63, 1743-1748 10.1351/pac199163121743
403. Zahn, D. Atomistic Mechanism of NaCl Nucleation from an Aqueous Solution Phys. Rev. Lett. 2004, 92, 040801 10.1103/PhysRevLett.92.040801
404. Nahtigal, I. G.; Zasetsky, A. Y.; Svishchev, I. M. Nucleation of NaCl Nanoparticles in Supercritical Water: Molecular Dynamics Simulations J. Phys. Chem. B 2008, 112, 7537-7543 10.1021/jp709688g
405. Chakraborty, D.; Patey, G. N. How Crystals Nucleate and Grow in Aqueous NaCl Solution J. Phys. Chem. Lett. 2013, 4, 573-578 10.1021/jz302065w
406. Chakraborty, D.; Patey, G. N. Evidence That Crystal Nucleation in Aqueous NaCl Solution Occurs by the Two-Step Mechanism Chem. Phys. Lett. 2013, 587, 25-29 10.1016/j.cplett.2013.09.054
407. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271 10.1021/j100308a038
408. - Ions J. Am. Chem. Soc. 1984, 106, 903-910 10.1021/ja00316a012
409. Äqvist, J. Ion-Water Interaction Potentials Derived from Free Energy Perturbation Simulations J. Phys. Chem. 1990, 94, 8021-8024 10.1021/j100384a009
410. Giberti, F.; Tribello, G. A.; Parrinello, M. Transient Polymorphism in NaCl J. Chem. Theory Comput. 2013, 9, 2526-2530 10.1021/ct4002027
411. Oostenbrink, C.; Villa, A.; Mark, A. E.; Van Gunsteren, W. F. A Biomolecular Force Field Based on the Free Enthalpy of Hydration and Solvation: The GROMOS Force-Field Parameter Sets 53A5 and 53A6 J. Comput. Chem. 2004, 25, 1656-1676 10.1002/jcc.20090
412. Alejandre, J.; Hansen, J.-P. Ions in Water: From Ion Clustering to Crystal Nucleation Phys. Rev. E 2007, 76, 061505 10.1103/PhysRevE.76.061505
413. Joung, I. S.; Cheatham, T. E. Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters J. Phys. Chem. B 2009, 113, 13279-13290 10.1021/jp902584c
414. Aragones, J. L.; Sanz, E.; Vega, C. Solubility of NaCl in Water by Molecular Simulation Revisited J. Chem. Phys. 2012, 136, 244508 10.1063/1.4728163
415. Moucka, F.; Lisal, M.; Skvor, J.; Jirsak, J.; Nezbeda, I.; Smith, W. R. Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl J. Phys. Chem. B 2011, 115, 7849-7861 10.1021/jp202054d
416. Mester, Z.; Panagiotopoulos, A. Z. Temperature-Dependent Solubilities and Mean Ionic Activity Coefficients of Alkali Halides in Water from Molecular Dynamics Simulations J. Chem. Phys. 2015, 143, 044505 10.1063/1.4926840
417. Anwar, J.; Khan, S.; Lindfors, L. Secondary Crystal Nucleation: Nuclei Breeding Factory Uncovered Angew. Chem., Int. Ed. 2015, 54, 14681-14684 10.1002/anie.201501216
418. Na, H.-S.; Arnold, S.; Myerson, A. S. Cluster Formation in Highly Supersaturated Solution Droplets J. Cryst. Growth 1994, 139, 104-112 10.1016/0022-0248(94)90034-5
419. Gao, Y.; Yu, L. E.; Chen, S. B. Efflorescence Relative Humidity of Mixed Sodium Chloride and Sodium Sulfate Particles J. Phys. Chem. A 2007, 111, 10660-10666 10.1021/jp073186y
420. Desarnaud, J.; Derluyn, H.; Carmeliet, J.; Bonn, D.; Shahidzadeh, N. Metastability Limit for the Nucleation of NaCl Crystals in Confinement J. Phys. Chem. Lett. 2014, 5, 890-895 10.1021/jz500090x
421. Sloan, E. D.; Koh, C. A. Clathrate Hydrates of Natural Gases, 3 rd ed.; CRC Press: Boca Raton, FL, 2008.
422. Klauda, J. B.; Sandler, S. I. Global Distribution of Methane Hydrate in Ocean Sediment Energy Fuels 2005, 19, 459-470 10.1021/ef049798o
423. Koh, C. A.; Sloan, E. D. Natural gas hydrates: Recent Advances and Challenges in Energy and Environmental Applications AIChE J. 2007, 53, 1636-1643 10.1002/aic.11219
424. Muller-Bongartz, B.; Wildeman, T.; Sloan, E., Jr. A Hypothesis for Hydrate Nucleation Phenomena. Presented a the Second International Offshore and Polar Engineering Conference, San Francisco, CA, Jun 14-19, 1992.
425. Sloan, E. D.; Fleyfel, F. A Molecular Mechanism for Gas Hydrate Nucleation from Ice AIChE J. 1991, 37, 1281-1292 10.1002/aic.690370902
426. 2 hydrate clathrates J. Chem. Phys. 2002, 117, 1786-1796 10.1063/1.1485962
427. Hawtin, R. W.; Quigley, D.; Rodger, P. M. Gas hydrate nucleation and cage formation at a water/methane interface Phys. Chem. Chem. Phys. 2008, 10, 4853-4864 10.1039/b807455k
428. Moon, C.; Hawtin, R. W.; Rodger, P. M. Nucleation and control of clathrate hydrates: insights from simulation Faraday Discuss. 2007, 136, 367-382 10.1039/b618194p
429. Moon, C.; Taylor, P. C.; Rodger, P. M. Molecular Dynamics Study of Gas Hydrate Formation J. Am. Chem. Soc. 2003, 125, 4706-4707 10.1021/ja028537v
430. Walsh, M. R.; Koh, C. A.; Sloan, E. D.; Sum, A. K.; Wu, D. T. Microsecond simulations of spontaneous methane hydrate nucleation and growth Science 2009, 326, 1095-1098 10.1126/science.1174010
431. Vatamanu, J.; Kusalik, P. G. Unusual Crystalline and Polycrystalline Structures in Methane Hydrates J. Am. Chem. Soc. 2006, 128, 15588-15589 10.1021/ja066515t
432. Jacobson, L. C.; Hujo, W.; Molinero, V. Thermodynamic Stability and Growth of Guest-Free Clathrate Hydrates: A Low-Density Crystal Phase of Water J. Phys. Chem. B 2009, 113, 10298-10307 10.1021/jp903439a
433. Jacobson, L. C.; Hujo, W.; Molinero, V. Amorphous precursors in the nucleation of clathrate hydrates J. Am. Chem. Soc. 2010, 132, 11806-11811 10.1021/ja1051445
434. Jacobson, L. C.; Molinero, V. A Methane-Water Model for Coarse-Grained Simulations of Solutions and Clathrate Hydrates J. Phys. Chem. B 2010, 114, 7302-7311 10.1021/jp1013576
435. Jacobson, L. C.; Molinero, V. Can Amorphous Nuclei Grow Crystalline Clathrates? the Size and Crystallinity of Critical Clathrate Nuclei J. Am. Chem. Soc. 2011, 133, 6458-6463 10.1021/ja201403q
436. Liang, S.; Kusalik, P. G. Exploring nucleation of H2S hydrates Chem. Sci. 2011, 2, 1286-1292 10.1039/c1sc00021g
437. Sarupria, S.; Debenedetti, P. G. Homogeneous Nucleation of Methane Hydrate in Microsecond Molecular Dynamics Simulations J. Phys. Chem. Lett. 2012, 3, 2942-2947 10.1021/jz3012113
438. Knott, B. C.; Molinero, V.; Doherty, M. F.; Peters, B. Homogeneous Nucleation of Methane Hydrates: Unrealistic under Realistic Conditions J. Am. Chem. Soc. 2012, 134, 19544-19547 10.1021/ja309117d
439. Bai, D.; Chen, G.; Zhang, X.; Wang, W. Microsecond Molecular Dynamics Simulations of the Kinetic Pathways of Gas Hydrate Formation from Solid Surfaces Langmuir 2011, 27, 5961-5967 10.1021/la105088b
440. 2 hydrate from three-phase contact lines Langmuir 2012, 28, 7730-7736 10.1021/la300647s
441. Bai, D.; Chen, G.; Zhang, X.; Sum, A. K.; Wang, W. How Properties of Solid Surfaces Modulate the Nucleation of Gas Hydrate Sci. Rep. 2015, 5, 12747 10.1038/srep12747
442. Pirzadeh, P.; Kusalik, P. G. Molecular Insights into Clathrate Hydrate Nucleation at an Ice Solution Interface J. Am. Chem. Soc. 2013, 135, 7278-7287 10.1021/ja400521e
443. Nguyen, A. H.; Koc, M. A.; Shepherd, T. D.; Molinero, V. Structure of the Ice-Clathrate Interface J. Phys. Chem. C 2015, 119, 4104-4117 10.1021/jp511749q
444. Zhang, Y.; Debenedetti, P. G.; Prud'homme, R. K.; Pethica, B. A. Differential Scanning Calorimetry Studies of Clathrate Hydrate Formation J. Phys. Chem. B 2004, 108, 16717-16722 10.1021/jp047421d
445. Poon, G. G.; Peters, B. A Stochastic Model for Nucleation in the Boundary Layer During Solvent Freeze-Concentration Cryst. Growth Des. 2013, 13, 4642-4647 10.1021/cg401172z
446. Bi, Y.; Li, T. Probing Methane Hydrate Nucleation Through the Forward Flux Sampling Method J. Phys. Chem. B 2014, 118, 13324-13332 10.1021/jp503000u
447. Walsh, M. R.; Beckham, G. T.; Koh, C. A.; Sloan, E. D.; Wu, D. T.; Sum, A. K. Methane hydrate nucleation rates from molecular dynamics simulations: effects of aqueous methane concentration, interfacial curvature, and system size J. Phys. Chem. C 2011, 115, 21241-21248 10.1021/jp206483q
448. Handley, C. M.; Behler, J. Next Generation Interatomic Potentials for Condensed Systems Eur. Phys. J. B 2014, 87, 1-16 10.1140/epjb/e2014-50070-0
449. Behler, J. Representing Potential Energy Surfaces by High-Dimensional Neural Network Potentials J. Phys.: Condens. Matter 2014, 26, 183001 10.1088/0953-8984/26/18/183001
450. Bartók, A. P.; Payne, M. C.; Kondor, R.; Csányi, G. Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, Without the Electrons Phys. Rev. Lett. 2010, 104, 136403 10.1103/PhysRevLett.104.136403
451. Tribello, G. A.; Bruneval, F.; Liew, C.; Parrinello, M. A Molecular Dynamics Study of the Early Stages of Calcium Carbonate Growth J. Phys. Chem. B 2009, 113, 11680-11687 10.1021/jp902606x
452. Zallen, R. The Physics of Amorphous Solids; Wiley-VCH: New York, 1998.
453. Cabriolu, R.; Kashchiev, D.; Auer, S. Breakdown of nucleation theory for crystals with strongly anisotropic interactions between molecules J. Chem. Phys. 2012, 137, 204903 10.1063/1.4767531
454. Sear, R. P. The Non-Classical Nucleation of Crystals: Microscopic Mechanisms and Applications to Molecular Crystals, Ice and Calcium Carbonate Int. Mater. Rev. 2012, 57, 328-356 10.1179/1743280411Y.0000000015
455. Menon, N. A. Simple Demonstration of a Metastable State Am. J. Phys. 1999, 67, 1109-1110 10.1119/1.19092
456. Schuss, Z. Brownian Dynamics at Boundaries and Interfaces: In Physics, Chemistry, and Biology; Springer, New York, 2013; includes bibliographical references and index.
457. Ostwald, W. Studien über die Bildung und Umwandlung Fester Körper. 1. Abhandlung: Übersättigung und Überkaltung Z. Phys. Chem. 1897, 22, 289-330