Modification of the classical nucleation theory based on molecular simulation data for surface tension, critical nucleus size, and nucleation rate

Physical Review E - Statistical, Nonlinear, and Soft Matter Physics

Volumn 78, Issue 1, 2008, Pages

  Horsch, Martin ^a   Vrabec, Jadran ^a   Hasse, Hans ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CAPILLARITY; EPITAXIAL GROWTH; LIQUIDS; MOLECULAR STRUCTURE; SUPERSATURATION; SURFACE CHEMISTRY; SURFACE PROPERTIES; SURFACE TENSION; SURFACE WAVES; VAPORS; WETTING;

CANONICAL ENSEMBLES; CLASSICAL NUCLEATION THEORY; CRITICAL NUCLEUS; CRITICAL NUCLEUS SIZE; CURVED INTERFACES; HOMOGENEOUS NUCLEATION; LARGE SYSTEMS; LENNARD-JONES FLUID; MOLECULAR SIMULATIONS; MOLECULAR-DYNAMICS SIMULATIONS; NUCLEATION RATES; SIZE PARAMETERS; SMALL SYSTEMS; SUPERSATURATED VAPORS;

NUCLEATION;

EID: 48349106839     PISSN: 15393755     EISSN: 15502376     Source Type: Journal    
DOI: 10.1103/PhysRevE.78.011603     Document Type: Article

References (43)

1. J. W. Gibbs, Collected Works. Vol. 1. Thermodynamics (Longmans, Green & Co., London, 1878).
2. M. Volmer and A. Weber, Z. Phys. Chem., Stoechiom. Verwandtschaftsl. ZEPCAC 0372-8501 119, 277 (1926).
3. L. Farkas, Z. Phys. Chem., Stoechiom. Verwandtschaftsl. ZEPCAC 0372-8501 125, 236 (1927).
4. J. Feder, K. C. Russell, J. Lothe, and G. M. Pound, Adv. Phys. ADPHAH 0001-8732 10.1080/00018736600101264 15, 111 (1966).
5. I. J. Ford, Proc. Inst. Mech. Eng., Part C: J. Mech. Eng. Sci. PMCSED 0954-4062 10.1243/0954406041474183 218, 883 (2004).
6. J. Merikanto, E. Zapadinsky, H. Vehkamäki, and A. Lauri, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.145702 98, 145702 (2007).
7. M. Kulmala, Science SCIEAS 0036-8075 10.1126/science.1090848 302, 1000 (2003).
8. K. Iland, Ph.D. thesis, University of Cologne (2004).
9. P. G. Debenedetti, Nature NATUAS 0028-0836 10.1038/441168a 441, 168 (2006).
10. K. Yasuoka and M. Matsumoto, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477509 109, 8451 (1998).
11. K. K. Tanaka, K. Kawamura, H. Tanaka, and K. Nakazawa, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1896345 122, 184514 (2005).
12. T. S. van Erp, D. Moroni, and P. G. Bolhuis, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1562614 118, 7762 (2003).
13. D. I. Zhukovitskii, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470000 103, 9401 (1995).
14. F. Trudu, D. Donadio, and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.105701 97, 105701 (2006).
15. H. Wang, H. Gould, and W. Klein, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.76.031604 76, 031604 (2007).
16. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
17. C. Ibergay, A. Ghoufi, F. Goujon, P. Ungerer, A. Boutin, B. Rousseau, and P. Malfreyt, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.75.051602 75, 051602 (2007).
18. J. Vrabec, G. K. Kedia, G. Fuchs, and H. Hasse, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970600556774 104, 1509 (2006).
19. M. Blander and J. L. Katz, J. Stat. Phys. JSTPBS 0022-4715 10.1007/BF01008471 4, 55 (1972).
20. V. B. Fenelonov, G. G. Kodenyov, and V. G. Kostrovsky, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp9929972 105, 1050 (2001).
21. I. J. Ford, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.56.5615 56, 5615 (1997).
22. J. W. P. Schmelzer, J. Colloid Interface Sci. JCISA5 0021-9797 10.1006/jcis.2001.7798 242, 354 (2001).
23. R. C. Tolman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1747247 17, 333 (1949).
24. V. G. Baidakov and G. S. Boltachev, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.59.469 59, 469 (1999).
25. A. Laaksonen, I. J. Ford, and M. Kulmala, Phys. Rev. E PLEEE8 1063-651X 10.1103/PhysRevE.49.5517 49, 5517 (1994).
26. J. R. Morris, C. Z. Wang, K. M. Ho, and C. T. Chan, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.3109 49, 3109 (1994).
27. J. Mitrovic, Chem. Eng. Sci. CESCAC 0009-2509 61, 5925 (2006).
28. D. Reguera and H. Reiss, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.165701 93, 165701 (2004).
29. R. Lovett, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/70/2/R01 70, 195 (2007).
30. P. Schaaf, B. Senger, J.-C. Voegel, R. K. Bowles, and H. Reiss, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1364640 114, 8091 (2001).
31. M. Salonen, I. Napari, and H. Vehkamäki, Mol. Simul. MOSIEA 0892-7022 10.1080/08927020601178024 33, 245 (2007).
32. V. Talanquer, J. Phys. Chem. B JPCBFK 1089-5647 111, 3438 (2007).
33. P. Rein ten Wolde and D. Frenkel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477658 109, 9901 (1998).
34. J. H. Irving and J. G. Kirkwood, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1747782 18, 817 (1950).
35. M. Bernreuther and J. Vrabec, in High Performance Computing on Vector Systems, edited by, M. Resch, (Springer, Berlin, 2006), pp. 187-195.
36. S. Grottel, G. Reina, J. Vrabec, and T. Ertl, IEEE Trans. Vis. Comput. Graph. ITVGEA 1077-2626 10.1109/TVCG.2007.70614 13, 1624 (2007).
37. D. Moroni, P. Rein ten Wolde, and P. G. Bolhuis, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.235703 94, 235703 (2005).
38. E. Sanz, C. Valeriani, D. Frenkel, and M. Dijkstra, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.055501 99, 055501 (2007).
39. P. Bhimalapuram, S. Chakrabarty, and B. Bagchi, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.206104 98, 206104 (2007).
40. T. Pierce, P. M. Sherman, and D. D. McBride, Astronaut. Acta ASACAW 0004-6205 16, 1 (1971).
41. R. A. Zahoranski, J. Höschele, and J. Steinwandel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.470014 103, 9038 (1995).
42. R. A. Zahoranski, J. Höschele, and J. Steinwandel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478790 110, 8842 (1999).
43. K. Iland, J. Wölk, R. Strey, and D. Kashchiev, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2764486 127, 154506 (2007).