水中受拉伸负载下单壁纳米碳管机械性质的分子动力学研究

催化学报 , 2008, 29(11): 1113-1116.

水中受拉伸负载下单壁纳米碳管机械性质的分子动力学研究

朱训鹏 ^1, , 翁盟雄 ^2, , 林振森 ^3, , 卢建铭 ^4, , 张自恭 ^5, , 吴文贤 ^6,

1.中山大学机械与机电工程学系纳米科技与科学中心,台湾高雄,80424

2.中山大学机械与机电工程学系纳米科技与科学中心,台湾高雄,80424

3.联合大学机械工程学系,台湾苗栗,360

4.高速计算机中心,台湾台南,701

5.高速计算机中心,台湾台南,701

6.中山大学机械与机电工程学系纳米科技与科学中心,台湾高雄,80424

基金项目: National Science Council of Taiwan, China(NSC-96-2628-E-239-003-MY3)

关键词：分子动力学 , 纳米碳管 , 水 , 拉伸负载 , 机械性质 , 纳米限制

Mechanical Behavior of Single-Walled Carbon Nanotubes in Water under Tensile Loadings: A Molecular Dynamics Study

JU Shin-Pon ^1, , WENG Meng-Hsiung ^2, , LIN Jenn-Sen ^3, , LU Jian-Ming ^4, , CHANG Jee-Gong ^5, , WU Wen-Hsien ^6,

1.中山大学机械与机电工程学系纳米科技与科学中心,台湾高雄,80424

2.中山大学机械与机电工程学系纳米科技与科学中心,台湾高雄,80424

3.联合大学机械工程学系,台湾苗栗,360

4.高速计算机中心,台湾台南,701

5.高速计算机中心,台湾台南,701

6.中山大学机械与机电工程学系纳米科技与科学中心,台湾高雄,80424

Keywords： molecular dynamics simulation , carbon nanotube , water , tensile loading , mechanical behavior , nano-confinement

利用分子动力学方法研究了(5,5)扶手椅型和(10,10)锯齿型纳米碳管在水中受拉伸负载下的机械性质. 通过计算纳米碳管中氧和氢原子的局部密度分布研究了限制效应. 结果表明,碳管在水中的杨式系数与在真空下相同,而碳管在水中的拉伸应力小于在真空中的.

Molecular dynamics simulation was carried out to investigate the behavior of (5,5) and (10,10) armchair carbon nanotubes in water under tensile loading. The water molecules inside a nanoscale tube, unlike inside a bulk tube, have a confined effect. The local density distributions of oxygen and hydrogen atoms inside the carbon nanotubes were calculated to find the confinement effect. Moreover, the mechanical behavior of carbon nanotubes in water was studied under tensile loading. The results show that the Young's modulus of nanotubes in water remains the same as that in vacuum. However, the tensile stress of nanotube in water is less than that in vacuum.

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