Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 118, Issue 1, Pages 255-264Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp410143j
Keywords
-
Categories
Funding
- National Science Foundation [OCI-1053575, CBET-1159397]
- University of Alabama Research Stimulation Fund
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1159397] Funding Source: National Science Foundation
Ask authors/readers for more resources
In this work, a variety of molecular simulation tools are used to help characterize the selective absorption of CO2 and CH4 in imidazole-based solvents. We focus our efforts on a series of 1-n-alkyl-2-methyl-imidazoles and ether-functionalized imidazoles, over a temperature range from 293 to 353 K, and we perform detailed analysis of the free volume. We find that the electrostatic potential within the solvent free volume cavities provides a useful indication of the selective absorption of CO2 and CH4. The electrostatic potential calculation is significantly faster than the direct calculation of the chemical potential, and tests with the 1-n-alkyl-2-methyl-imidazoles and the ether-functionalized imidazoles indicate that may be a useful screening tool for other solvents.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available