H2O分子的微观特性在碳纳米管中的MD研究

MD Study of Microscopic Properties of H2O Molecules in Carbon Nanotubes

通过采用分子动力学模拟的计算机模拟方法,研究了水分子在(6,6)碳纳米管中的运动现象,分析了H2O分子分别在温度为75 K、150 K和300 K下,受限于碳纳米管中的32个SPC/E模型中H2O分子的O—O的径向分布曲线图.模拟实验得到水分子随着温度的升高,热运动越来越剧烈,有序化程度大大的降低.RDF曲线的最高峰出现在2.8处,说明在该点出现其他H2O分子的可能性最大.

The motion phenomenon of water molecules in(6,6)carbon nanotubes was studied by using molecular dynamics simulation,and the radial distribution curves of O—O of 32 SPC/E models of water molecules were calculated at the temperature of 75 K,150 K and 300 K respectively for H2O.As the temperature increases,the thermal motion becomes more and more intense and the degree of ordination decreases greatly.When the highest peak of RDF curve appears at 2.8,it indicates that other H2O molecules are most likely to appear at this point.