Molecular dynamics simulations of phase transition of n-nonadecane under high pressure
Molecular dynamics simulations of phase transition of n-nonadecane under high pressure
复制标题
正十九烷高压相变的分子动力学模拟
DOI：
10.1080/01411594.2011.634331
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发表时间：
2012-01-01
影响因子：
1.6
通讯作者：
Zhang, Yanlai
中科院分区：
文献类型：
--
作者：
Rao, Zhonghao;Wang, Shuangfeng;Zhang, Yanlai
用分子动力学(MD)模拟方法研究了正十一烷在高压下的相变行为。在恒温恒压系综中采用了具有非晶态结构和周期边界条件的简化模型。结果表明，高压抑制了正十八烷链的旋转和分子运动。模拟的正十五烷在高压下的相变温度高于常压下的。正十一烷的有序参数随温度的升高而减小。模拟结果表明，分子动力学方法是从分子和原子尺度上理解烷基相变材料相变的有效方法。
The phase transition behavior of n-nonadecane under high pressure was investigated with molecular dynamics (MD) simulations method. A simplified model with amorphous structure and periodic boundary conditions in constant-temperature, constant-pressure ensemble was used in this study. The results showed that the whirling and molecules motion of n-nonadecane chains were restrained by the high pressure. The simulated phase transition temperature of n-nonadecane under high pressure is higher than that under atmospheric pressure. The order parameter of n-nonadecane decreases with the increase in temperature. The simulations reveal that MD is an effective method to understand the phase transition of alkane-based phase change materials on molecular and atomic scale.