Acta Chimica Sinica ›› 2006, Vol. 64 ›› Issue (17): 1775-1779. Previous Articles     Next Articles

Original Articles

柔性金属-有机骨架材料中甲醇吸附和扩散的分子模拟

王三跃*; 阳庆元; 仲崇立   

  1. (北京化工大学化学工程学院 北京市生物加工过程重点实验室 北京 100029)
  • 收稿日期:2005-11-17 修回日期:2006-02-28 出版日期:2006-09-14 发布日期:2006-09-14
  • 通讯作者: 王三跃

Adsorption and Diffusion Characteristics of Methanol in the Flexible Metal-organic Framework Material Using Molecular Simulation

WANG San-Yue*; YANG Qing-Yuan; ZHONG Chong-Li   

  1. (College of Chemical Engineering, Key Lab of Bioprocess of Beijing, Beijing University of Chemical Technology, Beijing 100029)
  • Received:2005-11-17 Revised:2006-02-28 Online:2006-09-14 Published:2006-09-14
  • Contact: WANG San-Yue

Adsorption energy and diffusion barrier of methanol in Ni2(4,4'-bipyridine)3(NO3)4 were investigated using molecular mechanics and molecular dynamics method. The results indicated that each Ni2(4,4'-bipyridine)3(NO3)4 unit can adsorb 4 methanol molecules and the structure was optimized for the uptake of 2 methanol molecules. The framework structure underwent obvious deformation when the loading was above 2, which resulted in methanol adsorption isotherm step. The calculated diffusion barrier (35.94 kJ•mol-1) accorded with the experiment well. It could be concluded that structure deformation strongly affected the adsorption and diffusion characteristic of adsorbate in flexible metal-organic frameworks (MOFs).

Key words: molecular simulation, methanol, MOFs, adsorption energy, diffusion barrier