Molecular dynamics study of nucleation and melting of n-alkanes

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Abstract
We present the results of computer simulations of the melting and crystallization behavior of n‐alkanes, using the molecular dynamics technique. We study the effect of changing simulation parameters such as coupling to a heat bath, we determine the temperature interval in which crystallization occurs for decane, and we construct a table of crystallization and melting temperatures for the normal alkanes butane till dodecane. We introduce and apply a new method to identify crystalline regions and compute the crystallization rate of a nucleus. Size dependence of the crystallization rate and melting temperature is studied using nonane and decane. We believe that the concepts introduced here will help in studying the effect of various molecules and processes on melting and nucleation behavior better.