文献类型：期刊文献

英文题名：Adsorption and Diffusion of Methanol, Glycerol, and Their Mixtures in a Metal Organic Framework

作者：Yang, Li[1,2,3];Sandler, Stanley I.[1];Vlachos, Dionisios G.[1];Peng, Changjun[2,3];Liu, Honglai[2,3];Hu, Ying[2,3]

机构：[1]Univ Delaware, Dept Chem Engn, Ctr Mol & Engn Thermodynam, Newark, DE 19716 USA;[2]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China;[3]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

年份：2011

卷号：50

期号：24

起止页码：14084

外文期刊名：INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

收录：;EI(收录号：20115114619291);WOS:【SCI-EXPANDED(收录号:WOS:000297946400057)】；

基金：Financial support for this work was provided by the National Natural Science Foundation of China (No. 20876041, 20736002), National Basic Research Program of China (2009CB219902), Program for Changjiang Scholars and Innovative Research Team in University of China (Grant IRT0721), and the 111 Project (Grant B08021) of China. This material is also based upon work supported as part of the Catalysis Center for Energy Innovation (CCEI), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award Number DE-SC0001004. The effort of S. I.S. is funded by both NSF Grant GOALI-0853685 and the CCEI, and the effort of D.G.V. is funded by the CCEI. Computational support for this work was provided by Teragrid Project (TG-CTS080045N) and the Texas Advanced Computing Center (TACC).

语种：英文

外文关键词：Adsorption - Crystalline materials - Molecular dynamics - Methanol - Organometallics - Diffusion - Mixtures - Monte Carlo methods - Organic solvents

摘要：Grand Canonical Monte Carlo (GCMC) simulation has been used to study the adsorption of methanol, glycerol, and their mixtures in the metal organic framework IRMOF-1, and canonical ensemble molecular dynamics simulation was used to study their diffusion in that adsorbent. In particular, we consider the adsorption of pure glycerol in IRMOF-1 at several different temperatures and the diffusion of pure glycerol in IRMOF-1 at infinite dilution. Then, we study the influence of the methanol as solvent and how different concentrations of methanol affect the behavior of glycerol in IRMOF-1. It is found that the glycerol is easily adsorbed into IRMOF-1, and a small concentration of adsorbed methanol promotes glycerol adsorption. The effect of methanol on the glycerol diffusivity depends on temperature and methanol concentration.