Research Papers: Evaporation, Boiling, and Condensation

Molecular Dynamics Studies of Homogeneous and Heterogeneous Thermal Bubble Nucleation

[+] Author and Article Information
Min Chen

School of Mechanical Engineering,
Jiangsu University,
Zhenjiang 212013, China;
School of Mechanical Engineering,
Southeast University,
Nanjing 210096, China;
Department of Mechanical Engineering,
Vanderbilt University, Nashville, TN 37235

Juekuan Yang

School of Mechanical Engineering,
Southeast University,
Nanjing 210096, China;
Department of Mechanical Engineering,
Vanderbilt University,
Nashville, TN 37235

Yandong Gao

Department of Mechanical Engineering,
Vanderbilt University,
Nashville, TN 37235

Yunfei Chen

School of Mechanical Engineering,
Southeast University,
Nanjing 210096, China

Deyu Li

Department of Mechanical Engineering,
Vanderbilt University,
Nashville, TN 37235
e-mail: deyu.li@vanderbilt.edu

Contributed by the Heat Transfer Division of ASME for publication in the JOURNAL OF HEAT TRANSFER. Manuscript received May 30, 2013; final manuscript received October 16, 2013; published online xx xx, xxxx. Assoc. Editor: W. Q. Tao.

J. Heat Transfer 136(4), 041502 (Jan 31, 2014) (8 pages) Paper No: HT-13-1269; doi: 10.1115/1.4026010 History: Received May 30, 2013; Revised October 16, 2013

Thermal bubble nucleation was studied using molecular dynamics for both homogeneous and heterogeneous argon systems using isothermal-isobaric (NPT) and isothermal-isostress (NPzzT) ensembles. Unlike results using NVE and NVT ensembles, no stable nanoscale bubble exists in the NPT ensembles, but instead, the whole system changes into vapor phase. In homogeneous binary systems, reducing the interaction strength between alien atoms and argon atoms significantly decreases the nucleation temperature; however, enhancing the interaction strength only increases the nucleation temperature marginally. For nanoconfined heterogeneous NPzzT ensembles with liquid argon between two solid plates, the nucleation temperature increases as the channel height decreases if the channel height is less than ∼7.63 nm. More interestingly, in this regime, the bubble nucleation temperature could be significantly higher than the corresponding homogeneous nucleation temperature. This observation is different from the common expectation that homogeneous thermal bubble nucleation, as a result of fundamental thermodynamic instability, sets an upper limit for thermal bubble nucleation temperature under a given pressure. However, the result can be understood physically based on the more ordered arrangement of atoms, which corresponds to a higher potential energy barrier.

Copyright © 2014 by American Society of Mechanical Engineers
Your Session has timed out. Please sign back in to continue.


Carey, V. P., 1992, Liquid-Vapor Phase-Change Phenomena: An Introduction to the Thermophysics of Vaporization and Condensation Processes in Heat Transfer Equipment, Hemisphere Publishing Corporation, Washington, DC.
Blower, J. D., Keating, J. P., Mader, H. M., and Phillips, J. C., 2002, “The Evolution of Bubble Size Distributions in Volcanic Eruptions,” J. Volcanology and Geothermal Res., 120, pp. 1–23. [CrossRef]
Tsai, J. H., and Lin, L. W., 2002, “A Thermal-Bubble-Actuated Micronozzle-Diffuser Pump,” J. Microelectromech. Syst., 11(6), pp. 665–671. [CrossRef]
Shikida, M., Imamura, T., Ukai, S., Miyaji, T., and Sato, K., 2008, “Fabrication of a Bubble-Driven Arrayed Actuator for a Tactile Display,” J. Micromech. Microeng., 18(6), p. 065012. [CrossRef]
Van Den Broek, D. M., and Elwenspoek, M., 2008, “Bubble Nucleation in an Explosive Micro-Bubble Actuator,” J. Micromech. Microeng., 18(6), p. 064003. [CrossRef]
Furberg, R., Palm, B., Li, S., Toprak, M., and Muhammed, M., 2009, “The Use of a Nano- and Microporous Surface Layer to Enhance Boiling in a Plate Heat Exchanger,” ASME J. Heat Transfer, 131(10), p. 101010. [CrossRef]
Hendricks, T. J., Krishnan, S., Choi, C., Chang, C.-H., and Paul, B., 2010, “Enhancement of Pool-Boiling Heat Transfer Using Nanostructured Surfaces on Aluminum and Copper,” Int. J. Heat Mass Transfer, 53(15–16), pp. 3357–3365. [CrossRef]
Chen, R., Lu, M.-C., Srinivasan, V., Wang, Z., Cho, H. H., and Majumdar, A., 2009, “Nanowires for Enhanced Boiling Heat Transfer,” Nano Lett., 9(2), pp. 548–553. [CrossRef] [PubMed]
Chaban, V. V., and Prezhdo, O. V., 2011, “Water Boiling inside Carbon Nanotubes: Toward Efficient Drug Release,” ACS Nano, 5(7), pp. 5647–5655. [CrossRef] [PubMed]
Chaban, V. V., Prezhdo, V. V., and Prezhdo, O. V., 2012, “Confinement by Carbon Nanotubes Drastically Alters the Boiling and Critical Behavior of Water Droplets,” ACS Nano, 6(3), pp. 2766–2773. [CrossRef] [PubMed]
Han, S., Choi, M. Y., Kumar, P., and Stanley, H. E., 2010, “Phase Transitions in Confined Water Nanofilms,” Nat. Phys., 6(9), pp. 685–689. [CrossRef]
Lin, L., Udell, K., and Pisano, A., 1994, “Liquid-Vapor Phase Transition and Bubble Formation in Micro Structures,” J. Thermal Sci. Eng. Appl., 2(1), pp. 52–59. Available at: http://www.me.berkeley.edu/~lwlin/papers/1994-channel.pdf
Lin, L. W., 1998, “Microscale Thermal Bubble Formation: Thermophysical Phenomena and Applications,” Microscale Thermophys. Eng., 2(2), pp. 71–85. [CrossRef]
Peng, X. F., Hu, H. Y., and Wang, B. X., 1998, “Bubble Formation of Liquid Boiling in Microchannels,” Sci. China, Ser. E: Technol. Sci., 41(4), pp. 404–410. [CrossRef]
Zhang, J. T., Peng, X. F., and Peterson, G. P., 2000, “Analysis of Phase–Change Mechanisms in Microchannels Using Cluster Nucleation Theory,” Microscale Thermophys. Eng., 4(3), pp. 177–187. [CrossRef]
Kinjo, T., and Matsumoto, M., 1998, “Cavitation Processes and Negative Pressure,” Fluid Phase Equilib., 144(1–2), pp. 343–350. [CrossRef]
Park, S., Weng, J. G., and Tien, C. L., 2000, “Cavitation and Bubble Nucleation Using Molecular Dynamics Simulation,” Microscale Thermophys. Eng., 4(3), pp. 161–175. [CrossRef]
Wu, Y. W., and Pan, C., 2003, “A Molecular Dynamics Simulation of Bubble Nucleation in Homogeneous Liquid Under Heating With Constant Mean Negative Pressure,” Microscale Thermophys. Eng., 7(2), pp. 137–151. [CrossRef]
Maruyama, S., and Kimura, T., 2000, “A Molecular Dynamics Simulation of a Bubble Nucleation on Solid Surface,” Int. J. Heat Technol., 8, pp. 69–74. Available at: http://www.photon.t.u-tokyo.ac.jp/~maruyama/papers/99/eurotherm2.pdf
Nagayama, G., Tsuruta, T., and Cheng, P., 2006, “Molecular Dynamics Simulation on Bubble Formation in a Nanochannel,” Int. J. Heat Mass Transfer, 49(23–24), pp. 4437–4443. [CrossRef]
Okumura, H., and Ito, N., 2003, “Nonequilibrium Molecular Dynamics Simulations of a Bubble,” Phys. Rev. E, 67(4), p. 045301(R). [CrossRef]
Garrison, B. J., Itina, T. E., and Zhigilei, L. V., 2003, “Limit of Overheating and the Threshold Behavior in Laser Ablation,” Phys. Rev. E, 68(4), p. 041501. [CrossRef]
Zahn, D., 2004, “How Does Water Boil?,” Phys. Rev. Lett., 93(22), p. 227801. [CrossRef] [PubMed]
Wang, Z.-J., Valeriani, C., and Frenkel, D., 2009, “Homogeneous Bubble Nucleation Driven by Local Hot Spots: A Molecular Dynamics Study,” J. Phys. Chem. B, 113(12), pp. 3776–3784. [CrossRef] [PubMed]
Novak, B. R., Maginn, E. J., and Mccready, M. J., 2007, “Comparison of Heterogeneous and Homogeneous Bubble Nucleation Using Molecular Simulations,” Phys. Rev. B, 75(8), p. 085413. [CrossRef]
Novak, B. R., Maginn, E. J., and Mccready, M. J., 2008, “An Atomistic Simulation Study of the Role of Asperities and Indentations on Heterogeneous Bubble Nucleation,” ASME J. Heat Transfer, 130(4), p. 042411. [CrossRef]
Martyna, G. J., Tuckerman, M. E., Tobias, D. J., and Klein, M. L., 1996, “Explicit Reversible Integrators for Extended Systems Dynamics,” Mol. Phys., 87(5), pp. 1117–1157. [CrossRef]
Allen, M. P., and Tildesley, D. J., 1991, Computer Simulation of Liquids, Oxford Science Publications, Oxford, UK.
Yasuoka, K., Gao, G. T., and Zeng, X. C., 2000, “Molecular Dynamics Simulation of Supersaturated Vapor Nucleation in Slit Pore,” J. Chem. Phys., 112(9), pp. 4279–4285. [CrossRef]
Kholmurodov, K. T., Yasuoka, K., and Zeng, X. C., 2001, “Molecular Dynamics Simulation of Supersaturated Vapor Nucleation in Slit Pore. II. Thermostatted Atomic-Wall Model,” J. Chem. Phys., 114(21), pp. 9578–9584. [CrossRef]
Kandlikar, S. G., Shoji, M., and Dhir, V. K., 1999, Handbook of Phase Change: Boiling and Condensation, Taylor & Francis, London.
Blander, M., and Katz, J. L., 1975, “Bubble Nucleation in Liquids,” AlChE J., 21(5), pp. 833–848. [CrossRef]
Berendsen, H. J. C., Postma, J. P. M., Gunsteren, W. F. V., Dinola, A., and Haak, J. R., 1984, “Molecular Dynamics With Coupling to an External Bath,” J. Chem. Phys., 81(8), pp. 3684–3690. [CrossRef]
Vasserman, A. A., and Rabinovich, V. A., 1967, “The Calculation of the Thermodynamic Properties of Liquid Argon,” J. Eng. Phys. Thermophys., 13(2), pp. 106–113. [CrossRef]
Stewart, R. B., and Jacobsen, R. T., 1989, “Thermodynamic Properties of Argon From the Triple Point to 1200 K With Pressures to 1000 Mpa,” J. Phys. Chem. Ref. Data, 18(2), pp. 639–798. [CrossRef]
Debenedetti, P. G., 1996, Metastable Liquids: Concepts and Principles, Princeton University Princeton, Princeton, NJ.
Ho-Young, K., and Panton, R. L., 1985, “Tensile Strength of Simple Liquids Predicted by a Model of Molecular Interactions,” J. Phys. D: Appl. Phys., 18(4), p. 647–659. [CrossRef]
Karniadakis, G. E., Beskok, A., and Aluru, N. R., 2005, Microflows and Nanoflows: Fundamentals and Simulation, Springer, New York.
Xu, D. Y., Leng, Y. S., Chen, Y. F., and Li, D. Y., 2009, “Water Structures near Charged (100) and (111) Silicon Surfaces,” Appl. Phys. Lett., 94(20), p. 201901. [CrossRef]


Grahic Jump Location
Fig. 1

Schematics of (a) a homogeneous, and (b) a heterogeneous system. The dark atoms are the atoms in the solid plates and the light atoms are the liquid argon atoms.

Grahic Jump Location
Fig. 2

(a) The system volume (homogeneous system) versus simulation time for different system temperatures; and (b) the channel height (heterogeneous system) versus simulation time for different system temperatures. Both the homogeneous and the heterogeneous systems contain 10,729 argon atoms and the pressure is 1 bar.

Grahic Jump Location
Fig. 5

The extracted nucleation temperature of the heterogeneous system as a function of the initial distance between the two solid plates, for the case β = 1. For comparison, the homogeneous nucleation temperature is also shown.

Grahic Jump Location
Fig. 6

The number density of argon atoms for three cases with different initial distances between the two solid plates at 90 K and under 1 bar: (a) 0.91 nm (1000 argon atoms), (b) 3.49 nm (5000 argon atoms), and (c) 7.63 nm (10,729 argon atoms)

Grahic Jump Location
Fig. 7

Snapshots of thermal bubble nucleation at (a) 0 ns, (b) 2.2 ns, and (c) 3.5 ns at 132 K and under 1 bar for a heterogeneous system containing 10,729 argon atoms with β = 1

Grahic Jump Location
Fig. 8

The specific potential energy of argon atoms for three cases with different initial distances between the two solid plates at 90 K and under 1 bar: (a) 0.91 nm (1000 argon atoms), (b) 3.49 nm (5000 argon atoms), and (c) 7.63 nm (10,729 argon atoms). For comparison, the potential energy of the argon atoms in homogeneous systems under the same temperature of 90 K is also shown with the dash lines.

Grahic Jump Location
Fig. 9

The nucleation temperature as a function of the liquid–solid interaction strength in the heterogeneous system containing 5000 argon atoms

Grahic Jump Location
Fig. 10

Snapshots of the heterogeneous bubble nucleation at (a) 0 ns, (b) 3.0 ns, and (c) 6.0 ns at 105 K and under 1 bar for the case of β=0.1. The system contains 10,729 argon atoms.

Grahic Jump Location
Fig. 3

Snapshots of voids in the process of bubble nucleation at (a) 0.88 ns, and (b) 0.904 ns for a homogeneous system composed of 10,729 atoms at 133 K and 1 bar

Grahic Jump Location
Fig. 4

The nucleation temperature of the homogeneous binary system as a function of the interaction strength between the alien atoms and the argon atoms



Some tools below are only available to our subscribers or users with an online account.

Related Content

Customize your page view by dragging and repositioning the boxes below.

Related Journal Articles
Related eBook Content
Topic Collections

Sorry! You do not have access to this content. For assistance or to subscribe, please contact us:

  • TELEPHONE: 1-800-843-2763 (Toll-free in the USA)
  • EMAIL: asmedigitalcollection@asme.org
Sign In