Research Papers

Kinetic Analysis on Nanoparticle Condensation by Molecular Dynamics

[+] Author and Article Information
Donguk Suh

e-mail: insideout@a6.keio.jp

Kenji Yasuoka

Department of Mechanical Engineering,
Keio University,
3-14-1 Hiyoshi, Kohokuku,
Yokohama 223-8522, Japan

Contributed by the Heat Transfer Division of ASME for publication in the Journal of Heat Transfer. Manuscript received May 1, 2012; final manuscript received July 20, 2012; published online September 11, 2013. Assoc. Editor: Sushanta K Mitra.

J. Heat Transfer 135(10), 101002 (Sep 11, 2013) (4 pages) Paper No: HT-12-1203; doi: 10.1115/1.4024495 History: Received May 01, 2012; Revised July 20, 2012

Condensation on a cubic seed particle was simulated by classical molecular dynamics (MD). Seed size and supersaturation ratio of the system were the factors that were examined in order to observe the effects of the dimension of seeds and thermodynamic conditions. Two stages of nucleation were observed in the phenomenon, where the first stage is from the seed growth and the second from homogeneous nucleation. Therefore, the nucleation rate and growth rate were each calculated by the Yasuoka–Matsumoto (YM) method. As the seed size increased, the growth rate decreased, but there was no clear seed influence on the homogeneous nucleation characteristics. Besides, the classical nucleation theory (CNT), cluster formation free energy and kinetic analysis were conducted. The free energy in the exponential term of the classical nucleation theory and that obtained from the cluster formation free energy showed different characteristics.

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Phillips, V. T. J., Donner, L. J., and Garner, S. T., 2007, “Nucleation Processes in Deep Convection Simulated by a Cloud-System-Resolving Model With Double-Moment Bulk Microphysics,” J. Atmos. Sci., 64(3), pp. 738–761. [CrossRef]
Warren, D. R., and Seinfeld, J. H., 1984, “Nucleation and Growth of Aerosol From a Continuously Reinforced Vapor,” Aerosol Sci. Technol., 3(2), pp. 135–153. [CrossRef]
Altman, I. S., Agranovski, I. E., and Choi, M., 2004, “Nanoparticle Generation: The Concept of a Stagnation Size Region for Condensation Growth,” Phys. Rev. E, 70(6), p. 062603 [CrossRef]
Fletcher, N. H., 1958, “Size Effect in Heterogeneous Nucleation,” J. Chem. Phys., 29(3), pp. 572–576. [CrossRef]
Kuni, F. M., Shchekin, A. K., Rusanov, A. I., and Widom, B., 1996, “Role of Surface Forces in Heterogeneous Nucleation on Wettable Nuclei,” Adv. Colloid Interface Sci., 65, pp. 71–124. [CrossRef]
Liu, X. Y., 1999, “A New Kinetic Model for Three-Dimensional Heterogeneous Nucleation,” J. Chem. Phys., 111(4), pp. 1628–1635. [CrossRef]
Sadus, R. J., 2002, Molecular Simulation of Fluids, Elsevier Science, Amsterdam, The Netherlands.
Allen, M. P., and Tildesley, D. J., 1989, Computer Simulation of Liquids, Oxford University Press, Oxford, UK.
Toxvaerd, S., 2001, “Molecular-Dynamics Simulation of Homogeneous Nucleation in the Vapor Phase,” J. Chem. Phys., 115(19), pp. 8913–8920. [CrossRef]
Matsubara, H., Koishi, T., Ebisuzaki, T., and Yasuoka, K., 2007, “Extended Study of Molecular Dynamics Simulation of Homogeneous Vapor-Liquid Nucleation of Water,” J. Chem. Phys., 127(21), p. 214507. [CrossRef]
Yasuoka, K., and Matsumoto, M., 1998, “Molecular Dynamics of Homogeneous Nucleation in the Vapor Phase. I. Lennard-Jones Fluid,” J. Chem. Phys., 109(19), pp. 8451–8462. [CrossRef]
Wedekind, J., Wolk, J., Reguera, D., and Strey, R., 2007, “Nucleation Rate Isotherms of Argon From Molecular Dynamics Simulations,” J. Chem. Phys., 127(15), p. 154515. [CrossRef]
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]
Toxvaerd, S., 2002, “Heterogeneous Nucleation at a Planar Surface,” Physica A, 314(1-4), pp. 442–447. [CrossRef]
Matsubara, H., Ebisuzaki, T., and Yasuoka, K., 2009, “Microscopic Insights Into Nucleation in a Sulfuric Acid-Water Vapor Mixture Based on Molecular Dynamics Simulation,” J. Chem. Phys., 130(10), p. 104705. [CrossRef]
Darvas, M., Picaud, S., and Pal, J., 2011, “Water Adsorption Around Oxalic Acid Aggregates: A Molecular Dynamics Simulation of Water Nucleation on Organic Aerosols,” Phys. Chem. Chem. Phys., 13(44), pp. 19830–19839. [CrossRef]
Inci, L., and Bowles, R. K., 2011, “Heterogeneous Condensation of the Lennard-Jones Vapor onto a Nanoscale Seed Particle,” J. Chem. Phys., 134(11), p. 114505. [CrossRef]
Suh, D., and Yasuoka, K., 2011, “Nanoparticle Growth Analysis by Molecular Dynamics: Spherical Seed,” J. Phys. Chem. B, 115(36), pp. 10631–10645. [CrossRef]
Kashchiev, D., 2000, Nucleation: Basic Theory With Applications, Butterworth-Heinemann, Burlington, MA.
Yasuoka, K., and Matsumoto, M., 1998, “Molecular Dynamics of Homogeneous Nucleation in the Vapor Phase. II. Water,” J. Chem. Phys., 109(19), pp. 8463–8470. [CrossRef]
Suh, D., and Yasuoka, K., 2012, “Nanoparticle Growth Analysis by Molecular Dynamics: Cubic Seed,” J. Phys. Chem. B, 116, pp. 14637–14649. [CrossRef]
Murray, D. B., and Saviot, L., 2005, “Acoustic Vibrations of Embedded Spherical Nanoparticles,” Physica E, 26(1-4), pp. 417–421. [CrossRef]
Agrawal, P. M., Rice, B. M., and Thompson, D. L., 2002, “Predicting Trends in Rate Parameters for Self-Diffusion on Fcc Metal Surfaces,” Surf. Sci., 515(1), pp. 21–35. [CrossRef]
Holcomb, C. D., Clancy, P., Thompson, S. M., and Zollweg, J. A., 1992, “A Critical Study of Simulations of the Lennard-Jones Liquid-Vapor Interface,” Fluid Phase Equilib., 75(C), pp. 185–196. [CrossRef]
Mecke, M., Winkelmann, J., and Fischer, J., 1997, “Molecular Dynamics Simulation of the Liquid-Vapor Interface: The Lennard-Jones Fluid,” J. Chem. Phys., 107(21), pp. 9264–9270. [CrossRef]
Trokhymchuk, A., and Alejandre, J., 1999, “Computer Simulations of Liquid/Vapor Interface in Lennard-Jones Fluids: Some Questions and Answers,” J. Chem. Phys., 111(18), pp. 8510–8523. [CrossRef]
Linstrom, P. J., and Mallard, W. G., 2010, Nist Chemistry Webbook, Nist Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899, http://webbook.nist.gov
Stillinger, F. H., Jr., 1963, “Rigorous Basis of the Frenkel-Band Theory of Association Equilibrium,” J. Chem. Phys., 38(7), pp. 1486–1494. [CrossRef]


Grahic Jump Location
Fig. 1

Evidence of two-stage phenomenon. The solid square encircles heterogeneous growth, whereas the dashed square signifies homogeneous nucleation S = 8.12, size 108

Grahic Jump Location
Fig. 2

(a) Homogeneous nucleation rate and (b) heterogeneous growth rate

Grahic Jump Location
Fig. 3

Gibbs free energy comparison between CNT and MD from cluster formation free energy analysis. Following the dashed line means the theory and simulation results are in good agreement. From left to right is the highest to the lowest S values, and the values are averages of all seed sizes.

Grahic Jump Location
Fig. 4

Edge lengths for the (a) seed particle and the length of one side of the (b) wetted seed particle

Grahic Jump Location
Fig. 5

Kinetic analysis plots for (a) S = 10.23, seed size 108, (b) S = 10.23, seed size 108, (c) S = 7.15, seed size 108, and (d) and S = 7.15, seed size 500



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