期刊论文

Molecular dynamics simulation on phase change process of n-hexacosane system

中文

化工新型材料

New Chemical Materials

1006-3536

2018

46

5

158-160,165

广东省科技计划项目(2016A010104002)； 中山市科技计划项目(2017B1146)； 国家自然科学基金(51206071)；

本校为第一机构

采用分子动力学模拟的方法,用末端距分布、扭转角分布和全局取向有序参数对正二十六烷烃体系相变过程的微观结构变化进行了研究。研究表明:体系的有序性均随着温度的升高而逐渐降低,正二十六烷烃分子在熔化过程中倾向于采取伸展和交叉两种构象,且逐渐以交叉构象为主,这一倾向与熔化过程中体系有序度降低的热力学理论一致。根据体系自扩散系数的突变,可以计算出正二十六烷烃的熔化与凝固温度分别为329.4K和335.1K,与实验值基本吻合。

The phase change process of n-hexacosane system was investigated using molecular dynamics（MD）method.MD simulation results indicated that n-hexacosane molecules gradually turned disorderly with increasing temperature.The investigation on the microstructures at temperatures revealed that n-hexacosane molecules tended to arrange with stretching and crossing conformations during the melting process,and gradually taken the cross conformation as the main conformation,which was consistent with the fundamental of order-decrease.According to the sharp...