Size-dependent surface free energy and tolman-corrected droplet nucleation of TIP4P/2005 water

Journal of Physical Chemistry Letters

Volumn 4, Issue 24, 2013, Pages 4267-4272

  Joswiak, Mark N ^a   Duff, Nathan ^a,c   Doherty, Michael F ^a   Peters, Baron ^a,b  

^a University of California   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

classical nucleation theory; curvature; hybrid Monte Carlo; mitosis method; surface tension

Indexed keywords

CLASSICAL NUCLEATION THEORY; CRITICAL NUCLEUS SIZE; CURVATURE; HYBRID MONTE CARLO; MACROSCOPIC SURFACES; MITOSIS METHOD; NUCLEATION KINETICS; SURFACE FREE ENERGY;

DROPS; FREE ENERGY; MONTE CARLO METHODS; SURFACE TENSION;

NUCLEATION;

EID: 84890943089     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz402226p     Document Type: Article

References (103)

1. Agarwal, V.; Peters, B. Solute Precipitate Nucleation: A Review of Theory and Simulation Advances. Adv. Chem. Phys. 2013, in press.
2. Kelton, K. F.; Greer, A. L. Nucleation in Condensed Matter: Applications in Materials and Biology; Pergamon: Amsterdam, The Netherlands, 2010.
3. Kashchiev, D. Nucleation: Basic Theory with Applications; Butterworth-Heinemann: Burlington, MA, 2000.
4. Wu, D. T. Nucleation Theory Solid State Phys. 1997, 50, 37-187
5. Auer, S.; Frenkel, D. Prediction of Absolute Crystal-Nucleation Rate in Hard-Sphere Colloids Nature 2001, 409, 1020-1023
6. Leyssale, J.-M.; Delhommelle, J.; Millot, C. Hit and Miss of Classical Nucleation Theory as Revealed by a Molecular Simulation Study of Crystal Nucleation in Supercooled Sulfur Hexafluoride J. Chem. Phys. 2007, 127, 044504
7. Trudu, F.; Donadio, D.; Parrinello, M. Freezing of a Lennard-Jones Fluid: From Nucleation to Spinodal Regime Phys. Rev. Lett. 2006, 97, 105701
8. Anwar, J.; Zahn, D. Uncovering Molecular Processes in Crystal Nucleation and Growth by using Molecular Simulation Angew. Chem., Int. Ed. 2011, 50, 1996-2013
9. Chen, B.; Siepmann, J. I.; Oh, K. J.; Klein, M. L. Aggregation-Volume- Bias Monte Carlo Simulations of Vapor-Liquid Nucleation Barriers for Lennard-Jonesium J. Chem. Phys. 2001, 115, 10903-10913
10. Zykova-Timan, T.; Valeriani, C.; Sanz, E.; Frenkel, D.; Tosatti, E. Irreducible Finite-Size Effects in the Surface Free Energy of NaCl Crystals from Crystal-Nucleation Data Phys. Rev. Lett. 2008, 100, 036103
11. 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
12. Kalikmanov, V. I.; Wölk, J.; Kraska, T. Argon Nucleation: Bringing Together Theory, Simulations, and Experiment J. Chem. Phys. 2008, 128, 124506
13. Schmitt, J. L.; Zalabsky, R. A.; Adams, G. W. Homogeneous Nucleation of Toluene J. Chem. Phys. 1983, 79, 4496-4501
14. Adams, G. W.; Schmitt, J. L.; Zalabsky, R. A. The Homogeneous Nucleation of Nonane J. Chem. Phys. 1984, 81, 5074-5078
15. Wagner, P. E.; Strey, R. Measurements of Homogeneous Nucleation Rates for n-Nonane Vapor Using a Two-Piston Expansion Chamber J. Chem. Phys. 1984, 80, 5266-5275
16. Hung, C.-H.; Krasnopoler, M. J.; Katz, J. L. Condensation of a Supersaturated Vapor. VIII. The Homogeneous Nucleation of n-Nonane J. Chem. Phys. 1989, 90, 1856-1865
17. Oxtoby, D. W. Homogeneous Nucleation: Theory and Experiment J. Phys.: Condens. Matter 1992, 4, 7627-7650
18. Wölk, J.; Strey, R.; Heath, C. H.; Wyslouzil, B. E. Empirical Function for Homogeneous Water Nucleation Rates J. Chem. Phys. 2002, 117, 4954-4960
19. Strey, R.; Wagner, P. E.; Schmeling, T. Homogeneous Nucleation Rates for n-Alcohol Vapors Measured in a Two-Piston Expansion Chamber J. Chem. Phys. 1986, 84, 2325-2335
20. Peters, F.; Paikert, B. Experimental Results on the Rate of Nucleation in Supersaturated n-Propanol, Ethanol, and Methanol Vapors J. Chem. Phys. 1989, 91, 5672-5678
21. Merikanto, J.; Zapadinsky, E.; Lauri, A.; Vehkamäki, H. Origin of the Failure of Classical Nucleation Theory: Incorrect Description of the Smallest Clusters Phys. Rev. Lett. 2007, 98, 145702
22. Nellas, R. B.; Keasler, S. J.; Siepmann, J. I.; Chen, B. Exploring the Discrepancies between Experiment, Theory, and Simulation for the Homogeneous Gas-to-Liquid Nucleation of 1-Pentanol J. Chem. Phys. 2010, 132, 164517
23. Jiang, S.; ter Horst, J. H. Crystal Nucleation Rates from Probability Distributions of Induction Times Cryst. Growth Des. 2011, 11, 256-261
24. Omar, W.; Mohnicke, M.; Ulrich, J. Determination of the Solid Liquid Interfacial Energy and thereby the Critical Nucleus Size of Paracetamol in Different Solvents Cryst. Res. Technol. 2006, 41, 337-343
25. Roelands, C. P. M.; Roestenberg, R. R. W.; ter Horst, J. H.; Kramer, H. J. M.; Jansens, P. J. Development of an Experimental Method to Measure Nucleation Rates in Reactive Precipitation Cryst. Growth Des. 2004, 4, 921-928
26. Kadam, S. S.; Kulkarni, S. A.; Coloma Ribera, R.; Stankiewicz, A. I.; ter Horst, J. H.; Kramer, H. J. M. A New View on the Metastable Zone Width during Cooling Crystallization Chem. Eng. Sci. 2012, 72, 10-19
27. Galkin, O.; Vekilov, P. G. Nucleation of Protein Crystals: Critical Nuclei, Phase Behavior, and Control Pathways J. Cryst. Growth 2001, 232, 63-76
28. Brus, D.; Zdímal, V.; Smolík, J. Homogeneous Nucleation Rate Measurements in Supersaturated Water Vapor J. Chem. Phys. 2008, 129, 174501
29. Fisher, L. R.; Israelachvili, J. N. Direct Experimental Verification of the Kelvin Equation for Capillary Condensation Nature 1979, 277, 548-549
30. Fisher, L. R.; Israelachvili, J. N. Determination of the Capillary Pressure in Menisci of Molecular Dimensions Chem. Phys. Lett. 1980, 76, 325-328
31. Fisher, L. R.; Gamble, R. A.; Middlehurst, J. The Kelvin Equation and the Capillary Condensation of Water Nature 1981, 290, 575-576
32. Fisher, L. R.; Israelachvili, J. N. Direct Measurement of the Effect of Meniscus Forces on Adhesion: A Study of the Applicability of Macroscopic Thermodynamics to Microscopic Liquid Interfaces Colloids Surf. 1981, 3, 303-319
33. Fisher, L. R.; Israelachvili, J. N. Experimental Studies on the Applicability of the Kelvin Equation to Highly Curved Concave Menisci J. Colloid Interface Sci. 1981, 80, 528-541
34. Christenson, H. K. Adhesion Between Surfaces in Undersaturated Vapors-A Reexamination of the Influence of Meniscus Curvature and Surface Forces J. Colloid Interface Sci. 1988, 121, 170-178
35. Tolman, R. C. The Effect of Droplet Size on Surface Tension J. Chem. Phys. 1949, 17, 333-337
36. Barrett, J. C. Some Estimates of the Surface Tension of Curved Surfaces Using Density Functional Theory J. Chem. Phys. 2006, 124, 144705
37. Block, B. J.; Das, S. K.; Oettel, M.; Virnau, P.; Binder, K. Curvature Dependence of Surface Free Energy of Liquid Drops and Bubbles: A Simulation Study J. Chem. Phys. 2010, 133, 154702
38. Corti, D. S.; Kerr, K. J.; Torabi, K. On the Interfacial Thermodynamics of Nanoscale Droplets and Bubbles J. Chem. Phys. 2011, 135, 024701
39. El Bardouni, H.; Mareschal, M.; Lovett, R.; Baus, M. Computer Simulation Study of the Local Pressure in a Spherical Liquid-Vapor Interface J. Chem. Phys. 2000, 113, 9804-9809
40. Haye, M.; Bruin, C. Molecular Dynamics Study of the Curvature Correction to the Surface Tension J. Chem. Phys. 1994, 100, 556-559
41. Huang, D. M.; Geissler, P. L.; Chandler, D. Scaling of Hydrophobic Solvation Free Energies J. Phys. Chem. B 2001, 105, 6704-6709
42. Kharlamov, G. V.; Onischuk, A. A.; Vosel, S. V.; Purtov, P. A. Molecular Dynamics Calculations of Small Drops Surface Tension Colloids Surf., A 2011, 379, 10-13
43. Kirkwood, J. G.; Buff, F. P. The Statistical Mechanical Theory of Surface Tension J. Chem. Phys. 1949, 17, 338-343
44. Lei, Y. A.; Bykov, T.; Yoo, S.; Zeng, X. C. The Tolman Length: Is it Positive or Negative? J. Am. Chem. Soc. 2005, 127, 15346-15347
45. Malijevský, A.; Jackson, G. A Perspective on the Interfacial Properties of Nanoscopic Liquid Drops J. Phys.: Condens. Matter 2012, 24, 464121
46. McGraw, R.; Laaksonen, A. Interfacial Curvature Free Energy, the Kelvin Relation, and Vapor-Liquid Nucleation Rate J. Chem. Phys. 1997, 106, 5284-5287
47. Moody, M. P.; Attard, P. Curvature Dependent Surface Tension from a Simulation of a Cavity in a Lennard-Jones Liquid Close to Coexistence J. Chem. Phys. 2001, 115, 8967-8977
48. Moody, M. P.; Attard, P. Curvature-Dependent Surface Tension of a Growing Droplet Phys. Rev. Lett. 2003, 91, 056104
49. Napari, I.; Laaksonen, A. The Effect of Potential Truncation on the Gas-Liquid Surface Tension of Planar Interfaces and Droplets J. Chem. Phys. 2001, 114, 5796-5801
50. Neimark, A. V.; Vishnyakov, A. Monte Carlo Simulation Study of Droplet Nucleation J. Chem. Phys. 2005, 122, 174508
51. Nijmeijer, M. J. P.; Bruin, C.; van Woerkom, A. B.; Bakker, A. F.; van Leeuwen, J. M. J. Molecular Dynamics of the Surface Tension of a Drop J. Chem. Phys. 1992, 96, 565-576
52. Park, S. H.; Weng, J. G.; Tien, C. L. A Molecular Dynamics Study on Surface Tension of Microbubbles Int. J. Heat Mass Trans. 2001, 44, 1849-1856
53. Rao, M.; Berne, B. J. On the Location of Surface of Tension in the Planar Interface between Liquid and Vapour Mol. Phys. 1979, 37, 455-461
54. Rusanov, A. I.; Brodskaya, E. N. The Molecular Dynamics Simulation of a Small Drop J. Colloid Interface Sci. 1977, 62, 542-555
55. Sampayo, J. G.; Malijevský, A.; Müller, E. A.; de Miguel, E.; Jackson, G. Communications: Evidence for the Role of Fluctuations in the Thermodynamics of Nanoscale Drops and the Implications in Computations of the Surface Tension J. Chem. Phys. 2010, 132, 141101
56. Schrader, M.; Virnau, P.; Binder, K. Simulation of Vapor-Liquid Coexistence in Finite Volumes: A Method to Compute the Surface Free Energy of Droplets Phys. Rev. E 2009, 79, 061104
57. Talanquer, V.; Oxtoby, D. W. Density Functional Analysis of Phenomenological Theories of Gas-Liquid Nucleation J. Phys. Chem. 1995, 99, 2865-2874
58. ten Wolde, P. R.; Frenkel, D. Computer Simulation Study of Gas-Liquid Nucleation in a Lennard-Jones System J. Chem. Phys. 1998, 109, 9901-9918
59. Thompson, S. M.; Gubbins, K. E.; Walton, J. P. R. B.; Chantry, R. A. R.; Rowlinson, J. S. A Molecular Dynamics Study of Liquid Drops J. Chem. Phys. 1984, 81, 530-542
60. Tröster, A.; Oettel, M.; Block, B.; Virnau, P.; Binder, K. Numerical Approaches to Determine the Interface Tension of Curved Interfaces from Free Energy Calculations J. Chem. Phys. 2012, 136, 064709
61. van Giessen, A. E.; Blokhuis, E. M. Determination of Curvature Corrections to the Surface Tension of a Liquid-Vapor Interface through Molecular Dynamics Simulations J. Chem. Phys. 2002, 116, 302-310
62. van Giessen, A. E.; Blokhuis, E. M. Direct Determination of the Tolman Length from the Bulk Pressures of Liquid Drops via Molecular Dynamics Simulations J. Chem. Phys. 2009, 131, 164705
63. Zhukhovitskii, D. I. The Energy Characteristics of the Surface of Small Clusters Russ. J. Phys. Chem. 2001, 75, 1159-1168
64. Julin, J.; Napari, I.; Merikanto, J.; Vehkamäki, H. A Thermodynamically Consistent Determination of Surface Tension of Small Lennard-Jones Clusters from Simulation and Theory J. Chem. Phys. 2010, 133, 044704
65. Koga, K.; Zeng, X. C.; Shchekin, A. K. Validity of Tolman's Equation: How Large Should a Droplet Be? J. Chem. Phys. 1998, 109, 4063-4070
66. Bykov, T. V.; Zeng, X. C. A Patching Model for Surface Tension and the Tolman Length J. Chem. Phys. 1999, 111, 3705-3713
67. Bykov, T. V.; Shchekin, A. K. Surface Tension, Tolman Length, and Effective Rigidity Constant in the Surface Layer of a Drop with a Large Radius of Curvature Inorg. Mater. 1999, 35, 759-763
68. Barrett, J. C. First-Order Correction to Classical Nucleation Theory: A Density Functional Approach J. Chem. Phys. 1999, 111, 5938-5946
69. Baidakov, V.; Boltachev, G. S. Curvature Dependence of the Surface Tension of Liquid and Vapor Nuclei Phys. Rev. E 1999, 59, 469-475
70. Falls, A. H.; Scriven, L. E.; Davis, H. T. Structure and Stress in Spherical Microstructures J. Chem. Phys. 1981, 75, 3986-4002
71. Azouzi, M. E. M.; Ramboz, C.; Lenain, J.-F.; Caupin, F. A Coherent Picture of Water at Extreme Negative Pressure Nat. Phys. 2013, 9, 38-41
72. Bahadur, R.; Russell, L. M. Effect of Surface Tension from MD Simulations on Size-Dependent Deliquescence of NaCl Nanoparticles Aerosol Sci. Technol. 2008, 42, 369-376
73. Castellanos S., A. J.; Toro-Mendoza, J.; Garcia-Sucre, M. Correction to the Interfacial Tension by Curvature Radius: Differences between Droplets and Bubbles J. Phys. Chem. B 2009, 113, 5891-5896
74. Hemingway, S. J.; Henderson, J. R.; Rowlinson, J. S. The Density Profile and Surface Tension of a Drop Faraday Symp. Chem. Soc. 1981, 16, 33-43
75. Holten, V.; Labetski, D. G.; van Dongen, M. E. H. Homogeneous Nucleation of Water between 200 and 240 K: New Wave Tube Data and Estimation of the Tolman Length J. Chem. Phys. 2005, 123, 104505
76. Iwamatsu, M. The Surface Tension and Tolman's Length of a Drop J. Phys.: Condens. Matter 1994, 6, L173-L177
77. Kalikmanov, V. I. Semiphenomenological Theory of the Tolman Length Phys. Rev. E 1997, 55, 3068-3071
78. Onischuk, A. A.; Purtov, P. A.; Baklanov, A. M.; Karasev, V. V.; Vosel, S. V. Evaluation of Surface Tension and Tolman Length As a Function of Droplet Radius from Experimental Nucleation Rate and Supersaturation Ratio: Metal Vapor Homogeneous Nucleation J. Chem. Phys. 2006, 124, 014506
79. Samsonov, V. M.; Shcherbakov, L. M.; Novoselov, A. R.; Lebedev, A. V. Investigation of the Microdrop Surface Tension and the Linear Tension of the Wetting Perimeter on the Basis of Similarity Concepts and the Thermodynamic Perturbation Colloids Surf., A 1999, 160, 117-121
80. Tsekov, R.; Stöckelhuber, K. W.; Toshev, B. V. Disjoining Pressure and Surface Tension of a Small Drop Langmuir 2000, 16, 3502-3505
81. Xue, Y.-Q.; Yang, X.-C.; Cui, Z.-X.; Lai, W.-P. The Effect of Microdroplet Size on the Surface Tension and Tolman Length J. Phys. Chem. B 2011, 115, 109-112
82. Bennett, T. P.; Barrett, J. C. Water Nucleation: A Comparison Between Some Phenomenological Theories and Experiment J. Chem. Phys. 2012, 137, 124702
83. van Giessen, A. E.; Blokhuis, E. M.; Bukman, D. J. Mean Field Curvature Corrections to the Surface Tension J. Chem. Phys. 1998, 108, 1148-1156
84. Duff, N.; Peters, B. Mitosis Method for Directly Calculating the Interfacial Free Energy of Nuclei Mol. Simul. 2010, 36, 498-504
85. Sharma, S.; Debenedetti, P. G. Evaporation Rate of Water in Hydrophobic Confinement Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 4365-4370
86. Miller, T. F.; Vanden-Eijnden, E.; Chandler, D. Solvent Coarse-Graining and the String Method Applied to the Hydrophobic Collapse of a Hydrated Chain Proc. Natl. Acad. Sci. U.S.A. 2007, 104, 14559-14564
87. ten Wolde, P. R.; Chandler, D. Drying-Induced Hydrophobic Polymer Collapse Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 6539-6543
88. Abascal, J. L. F.; Vega, C. A General Purpose Model for the Condensed Phases of Water: TIP4P/2005 J. Chem. Phys. 2005, 123, 234505
89. Vega, C.; de Miguel, E. Surface Tension of the Most Popular Models of Water by Using the Test-Area Simulation Method J. Chem. Phys. 2007, 126, 154707
90. Torrie, G. M.; Valleau, J. P. Nonphysical Sampling Distributions in Monte Carlo Free-Energy Estimation: Umbrella Sampling J. Comput. Phys. 1977, 23, 187-199
91. Kästner, J. Umbrella Sampling WIREs Comput. Mol. Sci. 2011, 1, 932-942
92. Israelachvili, J. N.; Tabor, D. The Measurement of van der Waals Dispersion Forces in the Range 1.5 to 130 nm Proc. R. Soc. A 1972, 331, 19-38
93. Tabor, D.; Winterton, R. H. S. The Direct Measurement of Normal and Retarded van der Waals Forces Proc. R. Soc. A 1969, 312, 435-450
94. Pérez, A.; Rubio, A. A Molecular Dynamics Study of Water Nucleation Using the TIP4P/2005 Model J. Chem. Phys. 2011, 135, 244505
95. Abascal, J. L. F.; Gonzalez, M. A.; Aragones, J. L.; Valeriani, C. Homogeneous Bubble Nucleation in Water at Negative Pressure: A Voronoi Polyhedra Analysis J. Chem. Phys. 2013, 138, 084508
96. Vaikuntanathan, S.; Geissler, P. L. Putting Water on a Lattice: The Importance of Long Wavelength Density Fluctuations in Theories of Hydrophobic and Interfacial Phenomena. 2013, arXiv: 1307.7669 [cond-mat.stat-mech].
97. Sedlmeier, F.; Netz, R. R. The Spontaneous Curvature of the Water-Hydrophobe Interface J. Chem. Phys. 2012, 137, 135102
98. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271
99. Blokhuis, E. M.; Kuipers, J. Thermodynamic Expressions for the Tolman Length J. Chem. Phys. 2006, 124, 74701
100. Ashbaugh, H.; Pratt, L. Colloquium: Scaled Particle Theory and the Length Scales of Hydrophobicity Rev. Mod. Phys. 2006, 78, 159-178
101. Shreve, A. P.; Walton, J. P. R. B.; Gubbins, K. E. Liquid Drops of Polar Molecules J. Chem. Phys. 1986, 85, 2178-2186
102. Benson, G. C.; Shuttleworth, R. The Surface Energy of Small Nuclei J. Chem. Phys. 1951, 19, 130-131
103. Heermann, D. W. Classical Nucleation Theory with a Tolman Correction J. Stat. Phys. 1982, 29, 631-640