催化学报

催化学报 ›› 2008, Vol. 29 ›› Issue (11): 1099-1106.

• 研究论文 • 上一篇    下一篇

水与乙醇分子在金管内吸附作用的分子动力学研究

王耀群1, 陈权2,3, 朱训鹏1   

  1. 1 中山大学机械与机电工程学系, 台湾高雄 80424;2 美和技术学院信息管理学系, 台湾屏东 912;3 成功大学工程科学系, 台湾台南 701
  • 收稿日期:2008-11-25 出版日期:2008-11-25 发布日期:2012-08-17

Adsorption Mechanism and Dynamic Behavior of Water and Ethanol Molecules Inside Au Nanotubes

WANG Yao-Chun1, CHEN Chuan2,3, JU Shin-Pon1*   

  1. 1 Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, Sun Yat-Sen University, Kaohsiung 80424, Taiwan;2 Department of Information Management, Meiho Institute of Technology, Pingtung 912, Taiwan;3 Department of Engineering Science, Cheng Kung University, Tainan 701, Taiwan
  • Received:2008-11-25 Online:2008-11-25 Published:2012-08-17

PDF

739

被引次数

3

摘要： 使用分子动力学研究了乙醇与水分子在纳米金管内按照不同比例混合时的吸附现象, 并利用径向密度分布函数及水和乙醇分子所形成的平均氢键数来探讨纳米限制效应. 结果表明, 径向密度分布函数和氢键数目受纳米金管影响较大. 另外,水与金管之间的作用力比乙醇与金管之间的大,导致水分子形成的平均氢键数不同于乙醇分子的.

关键词: 水, 乙醇, 纳米金管, 分子动力学模拟, 氢键

Abstract: Molecular dynamics simulation was used to investigate the behavior of water a nd ethanol molecules at various weight fractions inside the Au nanotube. The rad ius density distribution and the probability of the number of hydrogen bonds pe r water and ethanol molecule were used to investigate the nano-confined effect.

Key words: water, ethanol, gold nanotube, molecular dynamics simulation, hydrogen bond