期刊
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
卷 50, 期 24, 页码 14084-14089出版社
AMER CHEMICAL SOC
DOI: 10.1021/ie201807z
关键词
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资金
- National Natural Science Foundation of China [20876041, 20736002]
- National Basic Research Program of China [2009CB219902]
- Program for Changjiang Scholars and Innovative Research Team in University of China [IRT0721]
- 111 Project of China [B08021]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001004]
- NSF [GOALI-0853685]
- CCEI
- Teragrid Project [TG-CTS080045N]
- Texas Advanced Computing Center (TACC)
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [0853685] Funding Source: National Science Foundation
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.
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