蜡
沥青质
结晶
材料科学
成核
化学工程
Crystal(编程语言)
堆积
分子
分子动力学
结晶学
化学物理
有机化学
化学
复合材料
计算化学
工程类
程序设计语言
计算机科学
作者
Hengguang Cao,Xuewen Cao,Xiangyang Zhao,Dan Guo,Yang Liu,Jiang Bian
标识
DOI:10.1016/j.csite.2022.102298
摘要
The crystallization behavior of wax molecules is the root cause of wax deposition. In this study, molecular dynamics simulations were used to investigate the aggregational crystallization behavior of wax molecules in a crude oil system. The results show that wax molecules produce ordered wax crystal structures from the disordered liquid phase crude oil system under van der Waals forces at low temperatures. The crystallization of wax molecules consists of three main processes: carbon chain extension, nucleation of wax molecules and wax crystal growth. The lower the temperature of the crude oil system and the lower the cooling rate, the higher the degree of aggregation of wax molecules, the smaller the number of wax crystals and the larger the crystal size. In addition, asphaltene molecules are found to aggregate by face-to-face stacking and T-shaped stacking at low temperatures. Based on the spatial steric hindrance effect, the asphaltene aggregates prevent further aggregation between wax crystal clusters. Asphaltenes lead to an increase in the liquid content of the wax deposit layer, causing the yield stress of the deposit to decrease and the structural strength to weaken.
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