화학공학소재연구정보센터
Journal of Chemical Physics, Vol.116, No.5, 2301-2309, 2002
Molecular simulation of crystal growth in n-eicosane
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.