Citation: SONG Fenhong, LIU Chao, ZHOU Xuan. Molecular Dynamics Simulation of Heterogeneous Nucleation of Ar n Vapor onto a Spherical Solid Particle[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB201301312 shu

Molecular Dynamics Simulation of Heterogeneous Nucleation of Ar n Vapor onto a Spherical Solid Particle

1.
1 Key Laboratory of Low-Grade Energy Utilization Technologies and Systems of Ministry of Education, College of Power Engineering, Chongqing University, Chongqing 400030, P. R. China;
2 Department of Mechanical Engineering, University of Michigan-Dearborn, Dearborn, MI 48128, USA

Received Date: 8 October 2012
Available Online: 31 January 2013
Fund Project: 高等教育博士点基金(20090191110016)资助项目 (20090191110016)

Heterogeneous nucleation often occurs in the atmosphere, but its microscopic mechanism is mostly unknown. In our work, molecular dynamics simulations were performed to explore the dynamic characteristics of the heterogeneous nucleation of supersaturated ar n vapor onto a spherical solid nanoparticle. We discuss the effect of the cooling rate on the evolution of the system temperature, the cluster distribution, the cluster size, and the nucleation rate during the nucleation process. Our results show that the pre-existing nucleus plays an important role in the cluster formation stage. Furthermore, in the system with a pre-existing heterogeneous nucleus, a critical cooling rate (1.8×10^-9J·s^-1) exists at which homogeneous nucleation emerges and coexists with heterogeneous nucleation but heterogeneous nucleation still dominates the entire nucleation process.
- Heterogeneous nucleation,
- Cooling rate,
- Homogeneous nucleation,
- Cluster,
- Molecular dynamics simulation
1. [1]
  
  (1) Liu, X.; Meng, C. G.; Liu, C. H. Phase Transit. 2006, 79, 249.doi: 10.1080/01411590600689021
2. [2]
  (2) Mei, Q. S.; Lu, K. Prog. Mater. Sci. 2007, 52 (8), 1175. doi: 10.1016/j.pmatsci.2007.01.001
3. [3]
  (3) Jian, Z. Y.; Li, N.; Zhu, M.; Chen, J.; Chang, F. G.; Jie,W. Q.Acta Mater. 2012, 60 (8), 3590. doi: 10.1016/j.actamat.2012.02.038
4. [4]
  (4) Sandoval, L.; Urbassek, H. M. Nano Lett. 2009, 9 (6), 2290.doi: 10.1021/nl9004767
5. [5]
  (5) Luce, F. P.; Kremer, F.; Rebon, S.; Fabrim, Z. E.; Sanchez, D. F.;Zawislak, F. C.; Fichtner, P. F. P. J. Appl. Phys. 2011, 109 (1),014320. doi: 10.1063/1.3530844
6. [6]
  (6) Zhang, A. L.; Liu, R. S.; Liang, J.; Zheng, C. X. ActaPhys. -Chim. Sin. 2005, 21 (4), 347. [张爱龙, 刘让苏,梁佳, 郑采星. 物理化学学报, 2005, 21 (4), 347.]doi: 10.3866/PKU.WHXB20050402
7. [7]
  (7) Gao, T. H.; Liu, R. S.; Zhou, L. L.; Tian, Z. A.; Xie, Q. ActaPhys. -Chim. Sin. 2009, 25 (10), 2093. [高廷红, 刘让苏, 周丽丽, 田泽安, 谢泉. 物理化学学报, 2009, 25 (10), 2093.]doi: 10.3866/PKU.WHXB20090928
8. [8]
  (8) Liu, X.; Meng, C. G.; Liu, C. H. Acta Phys. -Chim. Sin. 2004,20 (3), 280. [刘新, 孟长功, 刘长厚. 物理化学学报, 2004,20 (3), 280.] doi: 10.3866/PKU.WHXB20040313
9. [9]
  (9) Steer, B.; rbunov, B.; Rowles, J.; Green, D. J. Chem. Phys.2012, 136, 054704. doi: 10.1063/1.3681400
10. [10]
  (10) Tien, L. C.; Chen, Y. J. Appl. Surf. Sci. 2012, 258, 3584. doi: 10.1016/j.apsusc.2011.11.120
11. [11]
  (11) Wind, R.W.; Fabreguette, F. H.; Sechrist, Z. A.; George, S. M.J. Appl. Phys. 2009, 105, 074309. doi: 10.1063/1.3103254
12. [12]
  (12) Jung, D. S.; Venart, J. E. S.; Sousa, A. C. M. Int. J. Heat MassTransf. 1987, 30 (12), 2627. doi: 10.1016/0017-9310(87)90144-X
13. [13]
  (13) Minemawari, H.; Yamada, T.; Matsui, H.; Tsutsumi, J.; Haas, S.;Chiba, R.; Kumai, R.; Hasegawa, T. Nature 2011, 475, 364. doi: 10.1038/nature10313
14. [14]
  (14) Maynard, A. D.; Baron, P. A.; Foley, M.; Shvedova, A. A.;Kisin, E. R.; Castranova, V. J. Toxicol. Environ. Health 2004,67, 87. doi: 10.1080/15287390490253688
15. [15]
  (15) Kulmala, M.; Pirjola, L.; Makela, J. M. Nature 2000, 404, 66.doi: 10.1038/35003550
16. [16]
  (16) Kulmala, M.; Kerminen, V. M. Atmos. Res. 2008, 90, 132. doi: 10.1016/j.atmosres.2008.01.005
17. [17]
  (17) Fletcher, N. H. J. Chem. Phys. 1958, 29, 572. doi: 10.1063/1.1744540
18. [18]
  (18) Kimura, T.; Maruyama, S. Microsacle Thermophys. Eng. 2002,6, 3. doi: 10.1080/108939502753428202
19. [19]
  (19) Maruyama, S; Kimura, T. A. Molecular Dynamics Simulation ofa Bubble Nucleation on Solid Surface. Proceedings of the 5thASME/JSME Joint Thermal Engineering Conference, March15-19, San Die , California. 1999, AJTE99-6511.
20. [20]
  (20) R?ysko, W.; Patrykiejew, A.; Sokotowski, S. Phys. Rev. E2008, 77, 061602.
21. [21]
  (21) Kashchiev, D. Nucleation: Basic Theory with Applications;Butterworth Heinemann: Oxford, 2000.
22. [22]
  (22) Hegg, D. A.; Baker, M. B. Rep. Prog. Phys. 2009, 72, 056801.doi: 10.1088/0034-4885/72/5/056801
23. [23]
  (23) Lazaridis, M.; Hov, Ø.; Eleftheriadis, K. Atmos. Res. 2000, 55,103. doi: 10.1016/S0169-8095(00)00059-4
24. [24]
  (24) Winkler, P. M.; Steiner, G.; Vrtala, A.; Vehkamäki, H.; Noppel,M.; Lehtinen, K. E. J.; Reischl, G. P.;Wagner, P. E.; Kulmala,M. Science 2008, 319, 1374. doi: 10.1126/science.1149034
25. [25]
  (25) Frenkel, J. Kinetic Theory of Liquids; Clarendon Press: Oxford,1946.
26. [26]
  (26) Chaikin, P. M.; Lubensky, T. C. Principles of Condensed MatterPhysics; Cambridge University Press: Cambridge, 1995.
27. [27]
  (27) Inci, L.; Bowels, R. K. J. Chem. Phys. 2011, 134, 114505. doi: 10.1063/1.3565479
28. [28]
  (28) Song, F. H.; Liu, C.; Xie, H. J. Eng. Thermophys. 2011, 32,1099. [宋粉红, 刘朝, 解辉. 工程热物理学报, 2011, 32,1099.]
29. [29]
  (29) Xie, H.; Liu, C.; Liu, B.W. Acta Phys. -Chim. Sin. 2009, 25 (5),994. [解辉, 刘朝, 刘彬武. 物理化学学报, 2009, 25 (5),994.] doi: 10.3866/PKU.WHXB20090404
30. [30]
  (30) Cao, B. Y.; Chen, M.; Guo, Z. Y. Phys. Rev. E 2006, 74, 066311.doi: 10.1103/PhysRevE.74.066311
31. [31]
  (31) Maroo, S. C.; Chung, J. N. J. Colloid Interface Sci. 2008, 328,134. doi: 10.1016/j.jcis.2008.09.018
32. [32]
  (32) Yi, P.; Poulikakos, D.;Walther, J.; Yadigaroglu, G. Int. J. HeatMass Tranf. 2002, 45, 2087. doi: 10.1016/S0017-9310(01)00310-6
33. [33]
  (33) Zhou, J.; Zhu, Y.;Wang,W. C.; Lu, X. H.;Wang, Y. R.; Shi, J.Acta Phys. -Chim. Sin. 2002, 18 (3), 207. [周健, 朱宇,汪文川, 陆小华, 王延儒, 时钧. 物理化学学报, 2002, 18 (3),207.] doi: 10.3866/PKU.WHXB20020304
34. [34]
  (34) Luo, F.; Gao, J.; Cheng, Y. H.; Cui,W.; Ji, M. J. ActaPhys. -Chim. Sin. 2012, 28 (9), 2191. [罗芳, 高剑, 成元华, 崔巍, 计明娟. 物理化学学报, 2012, 28 (9), 2191.] doi: 10.3866/PKU.WHXB201207063
35. [35]
  (35) Liao, R. J.; Zhu, M. Y.; Zhou, X.; Yang, L. J.; Yan, J. M.; Sun,C. X. Acta Phys. -Chim. Sin. 2011, 27 (4), 815. [廖瑞金, 朱孟兆, 周欣, 杨丽君, 严家明, 孙才新. 物理化学学报, 2011, 27 (4), 815.] doi: 10.3866/PKU.WHXB20110341
36. [36]
  (36) Lennard-Jones, J. E. Proc. R. Soc. Lond. A 1924, 106 (738), 441.
37. [37]
  (37) Lennard-Jones, J. E. Proc. R. Soc. Lond. A 1924, 106 (738), 463.
38. [38]
  (38) Cosgrove, J. A.; Buick, J. K.; Tonge, S. J. J. Phys. A-Math.Theor. 2003, 36 (10), 2609. doi: 10.1088/0305-4470/36/10/320
39. [39]
  (39) Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids;Oxford University Press: Oxford, 1989.
40. [40]
  (40) Yasuoka, K.; Matsumoto, M. J. Chem. Phys. 1998, 109, 8451.doi: 10.1063/1.477509
41. [41]
  (41) Swope,W. C.; Andersen, H. C.; Berens, P. H.;Wilson, K. R.J. Chem. Phys. 1982, 76 (1), 637. doi: 10.1063/1.442716
42. [42]
  (42) Hunenberger, P. H. Adv. Polymer. Sci. 2005, 173, 105. doi: 10.1007/b98052
43. [43]
  (43) Napari, I.; Julin, J.; Vehkamäki, H. J. Chem. Phys. 2009, 131,244511. doi: 10.1063/1.3279127
44. [44]
  (44) Buyevich, Y. A.; Natalukha, I. A. Int. J. Heat Mass Transf.1996, 39, 2363. doi: 10.1016/0017-9310(95)00170-0
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