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中文摘要：
运用分子动力学方法模拟了受限在单壁碳纳米管中水的结构与动力学行为。分别考察了水分子模型、温度、孔径对水的结构及其聚集特性的影响,探究了电偶极矩和电四极矩对水的扩散系数及其结构的影响。结果表明,三种水分子模型对体相水的聚集特性影响不大,但对碳纳米管中水的结构影响较大;电偶极矩对扩散系数起主要的作用,而电四极矩对水分子结构起主要的作用。同一管径不同温度下,温度越高,水的有序化程度越低。
英文摘要：
The structure and dynamic behaviors of water confined in carbon nanotubes were simulated by molecular dynamics method. The effects of water molecule models,temperature and pore width on the structure and the aggregation characteristics for water were studied,the impacts of electric dipole moment and electric quadrupole moment on the diffusion coefficient and on the water structure were explored. The results show that three different models have little effect on the aggregation characteristics of bulk water,but have a relatively great impact on the structure. The electric dipole moment plays a leading role in the diffusion coefficient,while the electric quadrupole moment plays a major role in the structure of water. The degree of ordering of water decreases with increasing temperature in the same width pores.
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