Molecular simulation of crystal growth in n-eicosane

被引:107
作者
Waheed, N [1 ]
Lavine, MS [1 ]
Rutledge, GC [1 ]
机构
[1] MIT, Dept Chem Engn, Cambridge, MA 02139 USA
关键词
D O I
10.1063/1.1430744
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:2301 / 2309
页数:9
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