期刊
JOURNAL OF CHEMICAL PHYSICS
卷 116, 期 5, 页码 2301-2309出版社
AMER INST PHYSICS
DOI: 10.1063/1.1430744
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Molecular dynamics is used to obtain crystal growth rates for a model n-alkane. A united atom model of bulk n-eicosane exhibits an observable phase change from an amorphous phase to a close-packed hexagonal phase, in the presence of a crystal surface. Rates are calculated from the translation of the order-disorder transition in the simulation cell as a function of time. The temperature dependence of crystallization is analyzed in terms of Ziabicki's rate model, and behavior is considered in light of more coarse-grained models. (C) 2002 American Institute of Physics.
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