Molecular Dynamics Studies of the Kinetics of Phase Changes in Clusters II: Crystal Nucleation from Molten (RbCl)256 and (RbCl)500 Clusters

Ma, Min; Lu, Wenqing; Huang, Jinbao

doi:10.1006/jssc.2002.9529

Cited by 7 publications

(1 citation statement)

References 28 publications

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“…It was clear in our simulations of the freezing of large clusters of molten NaCl that the melt did not wet the solid, and therefore it was not surprising that nucleation was initiated at the surface of molten droplets. , On the other hand, work is still in progress in the case of our most intensively studied system, drops of SeF 6 , to find out whether the melt wets the solid surface. One obstacle impeding the resolution of this question is the surprisingly sharp melting point of clusters of this material, making it extremely difficult to generate a configuration at a temperature at which solid and liquid coexist in equilibrium .…”

Section: Introductionmentioning

confidence: 84%

On the Probability of Nucleation at the Surface of Freezing Drops

Turner

Bartell

2005

J. Phys. Chem. A

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Recent publications have proposed that nucleation in the freezing of supercooled drops occurs at the drop surface, an idea supported by statistical thermodynamic arguments by Cahn [J. Chem. Phys. 1977, 66, 3667] coupled with thermodynamic arguments by Tabazadeh et al. [Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 15873]. Whether this phenomenon is general is examined by molecular dynamics simulations of the freezing of deeply supercooled liquid clusters of SeF6. It is found for this model system that while nucleation occurs not infrequently at the surface, it more often takes place in the interior. The probability for surface nucleation increases with the depth of supercooling. How this relates to theories of Cahn and Tabazadeh et al. is discussed briefly.

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Section: Introductionmentioning

confidence: 84%

On the Probability of Nucleation at the Surface of Freezing Drops

Turner

Bartell

2005

J. Phys. Chem. A

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Molecular Dynamics Studies of the Kinetics of Phase Changes in Clusters IV: Crystal Nucleation from Molten (NaCl)₂₅₆ and (NaCl)₅₀₀ Clusters

Huang

2003

Chin. J. Chem.

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-1229(23)N-m(N is the number of molecules in the cluster).The nucleation rate was found to decrease with increasing the cluster size or temperature. Various nudeation theories have been used to interpret the nucleation rates obtained from this molecular dynamics simulation. It is possible to use a constant M u s e interface thickness to interpret the nucleation rate from the Muse interface theory in the temperature range of this study. However, the interfacial free energy estimated from classical nucleation theory and m u s e interface theory increases too fast with increasing the temperature while that from GranGunton theory does not change with changing temperatures. The sizes of critical nuclei estimated from all the theories are smaller than those estimated from our simulations. Keywords free energy, size dependence, temperature dependence sodium chloride, crystal nucleation rate, interfacial

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Molecular Dynamics Studies on the Kinetics of Phase Changes of Nanoparticles: Properties, Structures, and Crystal Nucleation of Copper Nanoparticle Cu₄₅₃

Song

Huang

2006

Chin. J. Chem.

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Molecular dynamics (MD) computer simulations have been carried out to study the structures, properties and crystal nucleation of nanoparticles with 453 Cu atoms. Structure information was analyzed from the MD simulations, while properties of nanoparticles of Cu 453 , such as melting point, freezing temperature, heat capacity and molar volumes, have been estimated. The face center cubic (FCC) phase and icosahedron (Ih) phase were observed during the quenching process, and nucleation rates of crystallization to FCC crystal of Cu 453 at temperatures of 650, 700, 750, and 800 K were analyzed. Both classical nucleation theory (CNT) and diffuse interface theory (DIT) were used to interpret our observed nucleation rates. The free energy and diffuse interface thickness between the liquid and the FCC crystal phases were estimated by the CNT and DIT respectively, and the results show that the DIT does not work properly to the system.

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Molecular Dynamics Studies of the Kinetics of Phase Changes in Clusters II: Crystal Nucleation from Molten (RbCl)256 and (RbCl)500 Clusters

Cited by 7 publications

References 28 publications

On the Probability of Nucleation at the Surface of Freezing Drops

On the Probability of Nucleation at the Surface of Freezing Drops

Molecular Dynamics Studies of the Kinetics of Phase Changes in Clusters IV: Crystal Nucleation from Molten (NaCl)₂₅₆ and (NaCl)₅₀₀ Clusters

Molecular Dynamics Studies on the Kinetics of Phase Changes of Nanoparticles: Properties, Structures, and Crystal Nucleation of Copper Nanoparticle Cu₄₅₃

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Molecular Dynamics Studies of the Kinetics of Phase Changes in Clusters II: Crystal Nucleation from Molten (RbCl)256 and (RbCl)500 Clusters

Cited by 7 publications

References 28 publications

On the Probability of Nucleation at the Surface of Freezing Drops

On the Probability of Nucleation at the Surface of Freezing Drops

Molecular Dynamics Studies of the Kinetics of Phase Changes in Clusters IV: Crystal Nucleation from Molten (NaCl)256 and (NaCl)500 Clusters

Molecular Dynamics Studies on the Kinetics of Phase Changes of Nanoparticles: Properties, Structures, and Crystal Nucleation of Copper Nanoparticle Cu453

Contact Info

Product

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Molecular Dynamics Studies of the Kinetics of Phase Changes in Clusters IV: Crystal Nucleation from Molten (NaCl)₂₅₆ and (NaCl)₅₀₀ Clusters

Molecular Dynamics Studies on the Kinetics of Phase Changes of Nanoparticles: Properties, Structures, and Crystal Nucleation of Copper Nanoparticle Cu₄₅₃