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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.

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References

Figures

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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.

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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.

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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

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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

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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.

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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)

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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

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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.

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Fig. 9

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

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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.

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