【摘 要】
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Nucleation is an approach that a new phase begins to form from the old one in the phase transition process.On the classical nucleation theory (CNT), embryos
【机 构】
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Division of Molecular and Materials Simulation,Key Laboratory for Nanomaterials,Ministry of Educatio
【出 处】
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The 5th Sino-US joint Conference of Chemical Engineering(第五届
论文部分内容阅读
Nucleation is an approach that a new phase begins to form from the old one in the phase transition process.On the classical nucleation theory (CNT), embryos (bubble, droplet, or crystallite) of a new phase in always generated first before a first-order phase transitions occurs.To make a transition from an initial metastable state to a lower-energy one, the embryos have to overcome a free energy barrier.As a rule, calculations in the grand-canonical ensemble are hampered by the fact that the critical nucleus corresponds to a saddle point in functional space, which makes the numerical solution of the equations unstable.
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