受限于纳米碳管中的乙醇分子的结构和扩散的分子模拟研究  

Molecular Simulation Study of the Structure and Diffusion of Ethanol Molecules Confined in Carbon Nanotubes

作　　者：邵庆[1] 黄亮亮[1] 陆小华[1] 吕玲红[1] 朱育丹[1] 沈文枫[2] 

机构地区：[1]南京工业大学材料化学工程国家重点实验室,南京210009 [2]上海大学计算机工程与科学学院,上海200070

出　　处：《化学学报》2007年第20期2217-2223,共7页Acta Chimica Sinica

基　　金：国家自然科学基金(Nos.20236010;20246002;20376032;20676062);国家重点基础研究发展计划项目(No.2003CB615700);海外青年学者合作研究基金(No.20428606);江苏省自然科学重点基金前期预演项目(No.BK2004215);863计划(Nos.2006AA03Z455;2006AA03Z455)资助项目.

摘　　要：利用分子模拟研究了常温常压下受限于(8,8)(管径1.081nm)和(15,15)(管径2.035nm)单壁纳米碳管中的乙醇分子.对受限分子的径向密度分布和氢键等静态性质以及扩散性质进行了分析.结果显示在管内乙醇分子的平均氢键数目和主体相一致.乙醇分子在(8,8)碳管内具有高度有序的结构,而在(15,15)碳管内由于空间的增大导致结构有序度的降低,其中分子取向已呈随机分布.进一步对扩散系数的分析发现,在管内乙醇分子的轴向扩散系数低于主体相,特别在(8,8)碳管内乙醇分子几乎丧失了轴向扩散能力.Molecular simulations were performed to study the ethanol molecules confined in the （8,8） and （15,15） single-wall carbon nanotubes under an ambient environment. The results show that the average number of hydrogen bonds of ethanol molecules confined in these two tubes is similar to that of the bulk. The ethanol molecules confined inside the （8,8） tube were observed to have extremely highly ordered structure, while the structures of the molecules in the （15,15） tube were found to be less ordered because of the expansion of inner space. Furthermore, the diffusion ability along the axial direction of the confined mole- cules was observed to be lower than the bulk phase. Especially, the ethanol molecules in the （8,8） tube were observed to keep stationary along the axial direction of the tube.

关 键 词：碳纳米管 分子模拟 乙醇 分子动力学 受限 

分 类 号：O621.2[理学—有机化学]