摘要
受限于碳纳米管中的冰或水是进行纳米尺度生物通道研究的重要模型,对一定条件下其内部结构的研究将为碳纳米管的实际应用提供可能.采用分子动力学模拟分别对温度为240K,压强为500MPa,550MPa和600MPa下受限于(14,0)zigzag型碳纳米管中的水分子进行了研究,得到了不同压强值下水分子在碳管中的密度分布等静态性质.结果表明:随着压强值的增大管内水分子的结构会发生相变,即由正四方形水分子链生成正五边形水分子链;在压强增大导致发生相变过程中,水分子由无序变得有序.
Ice/Water molecules confined in carbon nanotubes for nano- scale biological channels is an important research model and the studies of the properties of confined water molecules under special conditions show various potential applications. In this work, the water molecules confined in（14,0）zigzag type carbon nanotube were carried out（under Temperature 240K, Pressure of 500Mpa, 550Mpa, 600Mpa）, and got the static properties of density profile,et al. The results indicated that with the increasing pressure the phase transition was examined that the square water molecules chain change to regular pentagonal water molecules chain,and the disordered-to- ordered phase transitions can be showed.
出处
《周口师范学院学报》
CAS
2011年第2期48-51,共4页
Journal of Zhoukou Normal University
基金
国家自然科学基金资助项目(No.10474085)
关键词
碳纳米管
分子动力学模拟
水分子
相变
carbon nanotubes
molecular dynamics simulation
water molecule
phase transition
