氩蒸气在球形固体颗粒上异质核化的分子动力学模拟

引用本文: 宋粉红, 刘朝, 周轩. 氩蒸气在球形固体颗粒上异质核化的分子动力学模拟[J]. 物理化学学报, doi: 10.3866/PKU.WHXB201301312 shu

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

氩蒸气在球形固体颗粒上异质核化的分子动力学模拟

宋粉红 ^1, ,
刘朝 ^1, ,
周轩 ^2,

基金项目:
高等教育博士点基金(20090191110016)资助项目 (20090191110016)

摘要:

异质核化在大气中广泛存在, 但是其微观核化机理鲜为人知, 本文应用分子动力学方法模拟过热氩蒸气在纳米球形固体颗粒物上异质核化的动态特性, 讨论不同的冷却率对核化过程中系综温度、团簇分布、团簇大小以及核化速率的影响. 结果显示, 系综内蒸气的核化温度随着冷却率的增加而降低, 预先存在的球形固体颗粒在团簇的形成阶段起着重要的作用, 而且存在一个临界冷却率1.80×10^-9J·s^-1. 在该冷却率下, 在异质核化系综内均质核化出现, 并与异质核化共存, 但是异质核化在整个核化过程中仍然占主导地位.

关键词:

English

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: 08 October 2012
Available Online: 25 March 2013
Fund Project:
高等教育博士点基金(20090191110016)资助项目

Abstract:

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.

Key words:

1. [1]
  
  (1) Liu, X.; Meng, C. G.; Liu, C. H. Phase Transit. 2006, 79, 249.doi: 10.1080/01411590600689021
  (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(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(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(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(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(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(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(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(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(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(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(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(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(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(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(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(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(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.(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.(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.(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(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(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(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.(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.(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(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.](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(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(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(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(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(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(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(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.(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.(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(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.(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(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(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(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(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
  (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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沈阳化工大学材料科学与工程学院沈阳 110142

氩蒸气在球形固体颗粒上异质核化的分子动力学模拟

English

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

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氩蒸气在球形固体颗粒上异质核化的分子动力学模拟

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

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