Molecular dynamics simulation of nano cluster-seed effects on heterogeneous nucleation

Donguk Suh, Seung Chai Jung, Woong Sup Yoon

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

A three-dimensional heterogeneous nucleation is simulated by classical molecular dynamics, where the Lennard-Jones gas and solid nano cluster-seed molecules have argon and aluminum properties, respectively. All dimensions of the wall are periodic and a soft core carrier gas within the system controls the temperature rise induced by latent heat of condensation. There are three shapes of cluster-seeds being cube, rod, and sphere, three classes of masses, and the simulation took place under nine supersaturation ratios, making a total of 81 calculations. An analysis of variance was performed under a three-way layout to analyze the cluster-seed and supersaturation ratio effects on the system. For supersaturation ratios above the critical value nucleation rates were evaluated, below growth rates, and overall liquefaction rates were each defined and calculated. Results show that the supersaturation ratio dominantly controls all rates, but seed characteristics are important for the growth of the largest cluster under the critical supersaturation ratio. Overall liquefaction increases subject to an escalation of supersaturation ratio and seed mass. However, the significance of the supersaturation ratio for overall liquefaction suggests that thermal diffusion is more dominant than mass interactions for this system. Homogeneous characteristics are also compared with the heterogeneous system to find that though nucleation may occur for an insufficient supersaturation ratio when a seed is within the system, the addition of a seed does not in fact facilitate the increase in rates of the phenomena at high supersaturation ratios. Finally a comparison with the classical nucleation theory asserts a 3 to 4 order of magnitude difference, which is within the lines of deviation when it comes to theory and molecular simulations.

Original languageEnglish
Title of host publicationProceedings of the 7th International Conference on Nanochannels, Microchannels, and Minichannels 2009, ICNMM2009
Pages887-894
Number of pages8
EditionPART B
DOIs
Publication statusPublished - 2009 Dec 1
Event7th International Conference on Nanochannels, Microchannels, and Minichannels, ICNMM2009 - Pohang, Korea, Republic of
Duration: 2009 Jun 222009 Jun 24

Publication series

NameProceedings of the 7th International Conference on Nanochannels, Microchannels, and Minichannels 2009, ICNMM2009
NumberPART B

Other

Other7th International Conference on Nanochannels, Microchannels, and Minichannels, ICNMM2009
CountryKorea, Republic of
CityPohang
Period09/6/2209/6/24

Fingerprint

Supersaturation
Seed
Molecular dynamics
Nucleation
Computer simulation
Liquefaction
Gases
Thermal diffusion
Argon
Latent heat
Analysis of variance (ANOVA)
Aluminum
Condensation
Control systems
Molecules

All Science Journal Classification (ASJC) codes

  • Fluid Flow and Transfer Processes
  • Mechanical Engineering

Cite this

Suh, D., Jung, S. C., & Yoon, W. S. (2009). Molecular dynamics simulation of nano cluster-seed effects on heterogeneous nucleation. In Proceedings of the 7th International Conference on Nanochannels, Microchannels, and Minichannels 2009, ICNMM2009 (PART B ed., pp. 887-894). (Proceedings of the 7th International Conference on Nanochannels, Microchannels, and Minichannels 2009, ICNMM2009; No. PART B). https://doi.org/10.1115/ICNMM2009-82240
Suh, Donguk ; Jung, Seung Chai ; Yoon, Woong Sup. / Molecular dynamics simulation of nano cluster-seed effects on heterogeneous nucleation. Proceedings of the 7th International Conference on Nanochannels, Microchannels, and Minichannels 2009, ICNMM2009. PART B. ed. 2009. pp. 887-894 (Proceedings of the 7th International Conference on Nanochannels, Microchannels, and Minichannels 2009, ICNMM2009; PART B).
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title = "Molecular dynamics simulation of nano cluster-seed effects on heterogeneous nucleation",
abstract = "A three-dimensional heterogeneous nucleation is simulated by classical molecular dynamics, where the Lennard-Jones gas and solid nano cluster-seed molecules have argon and aluminum properties, respectively. All dimensions of the wall are periodic and a soft core carrier gas within the system controls the temperature rise induced by latent heat of condensation. There are three shapes of cluster-seeds being cube, rod, and sphere, three classes of masses, and the simulation took place under nine supersaturation ratios, making a total of 81 calculations. An analysis of variance was performed under a three-way layout to analyze the cluster-seed and supersaturation ratio effects on the system. For supersaturation ratios above the critical value nucleation rates were evaluated, below growth rates, and overall liquefaction rates were each defined and calculated. Results show that the supersaturation ratio dominantly controls all rates, but seed characteristics are important for the growth of the largest cluster under the critical supersaturation ratio. Overall liquefaction increases subject to an escalation of supersaturation ratio and seed mass. However, the significance of the supersaturation ratio for overall liquefaction suggests that thermal diffusion is more dominant than mass interactions for this system. Homogeneous characteristics are also compared with the heterogeneous system to find that though nucleation may occur for an insufficient supersaturation ratio when a seed is within the system, the addition of a seed does not in fact facilitate the increase in rates of the phenomena at high supersaturation ratios. Finally a comparison with the classical nucleation theory asserts a 3 to 4 order of magnitude difference, which is within the lines of deviation when it comes to theory and molecular simulations.",
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Suh, D, Jung, SC & Yoon, WS 2009, Molecular dynamics simulation of nano cluster-seed effects on heterogeneous nucleation. in Proceedings of the 7th International Conference on Nanochannels, Microchannels, and Minichannels 2009, ICNMM2009. PART B edn, Proceedings of the 7th International Conference on Nanochannels, Microchannels, and Minichannels 2009, ICNMM2009, no. PART B, pp. 887-894, 7th International Conference on Nanochannels, Microchannels, and Minichannels, ICNMM2009, Pohang, Korea, Republic of, 09/6/22. https://doi.org/10.1115/ICNMM2009-82240

Molecular dynamics simulation of nano cluster-seed effects on heterogeneous nucleation. / Suh, Donguk; Jung, Seung Chai; Yoon, Woong Sup.

Proceedings of the 7th International Conference on Nanochannels, Microchannels, and Minichannels 2009, ICNMM2009. PART B. ed. 2009. p. 887-894 (Proceedings of the 7th International Conference on Nanochannels, Microchannels, and Minichannels 2009, ICNMM2009; No. PART B).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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N2 - A three-dimensional heterogeneous nucleation is simulated by classical molecular dynamics, where the Lennard-Jones gas and solid nano cluster-seed molecules have argon and aluminum properties, respectively. All dimensions of the wall are periodic and a soft core carrier gas within the system controls the temperature rise induced by latent heat of condensation. There are three shapes of cluster-seeds being cube, rod, and sphere, three classes of masses, and the simulation took place under nine supersaturation ratios, making a total of 81 calculations. An analysis of variance was performed under a three-way layout to analyze the cluster-seed and supersaturation ratio effects on the system. For supersaturation ratios above the critical value nucleation rates were evaluated, below growth rates, and overall liquefaction rates were each defined and calculated. Results show that the supersaturation ratio dominantly controls all rates, but seed characteristics are important for the growth of the largest cluster under the critical supersaturation ratio. Overall liquefaction increases subject to an escalation of supersaturation ratio and seed mass. However, the significance of the supersaturation ratio for overall liquefaction suggests that thermal diffusion is more dominant than mass interactions for this system. Homogeneous characteristics are also compared with the heterogeneous system to find that though nucleation may occur for an insufficient supersaturation ratio when a seed is within the system, the addition of a seed does not in fact facilitate the increase in rates of the phenomena at high supersaturation ratios. Finally a comparison with the classical nucleation theory asserts a 3 to 4 order of magnitude difference, which is within the lines of deviation when it comes to theory and molecular simulations.

AB - A three-dimensional heterogeneous nucleation is simulated by classical molecular dynamics, where the Lennard-Jones gas and solid nano cluster-seed molecules have argon and aluminum properties, respectively. All dimensions of the wall are periodic and a soft core carrier gas within the system controls the temperature rise induced by latent heat of condensation. There are three shapes of cluster-seeds being cube, rod, and sphere, three classes of masses, and the simulation took place under nine supersaturation ratios, making a total of 81 calculations. An analysis of variance was performed under a three-way layout to analyze the cluster-seed and supersaturation ratio effects on the system. For supersaturation ratios above the critical value nucleation rates were evaluated, below growth rates, and overall liquefaction rates were each defined and calculated. Results show that the supersaturation ratio dominantly controls all rates, but seed characteristics are important for the growth of the largest cluster under the critical supersaturation ratio. Overall liquefaction increases subject to an escalation of supersaturation ratio and seed mass. However, the significance of the supersaturation ratio for overall liquefaction suggests that thermal diffusion is more dominant than mass interactions for this system. Homogeneous characteristics are also compared with the heterogeneous system to find that though nucleation may occur for an insufficient supersaturation ratio when a seed is within the system, the addition of a seed does not in fact facilitate the increase in rates of the phenomena at high supersaturation ratios. Finally a comparison with the classical nucleation theory asserts a 3 to 4 order of magnitude difference, which is within the lines of deviation when it comes to theory and molecular simulations.

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Suh D, Jung SC, Yoon WS. Molecular dynamics simulation of nano cluster-seed effects on heterogeneous nucleation. In Proceedings of the 7th International Conference on Nanochannels, Microchannels, and Minichannels 2009, ICNMM2009. PART B ed. 2009. p. 887-894. (Proceedings of the 7th International Conference on Nanochannels, Microchannels, and Minichannels 2009, ICNMM2009; PART B). https://doi.org/10.1115/ICNMM2009-82240