Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 2, Issue 6, Pages 522-526Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz200037s
Keywords
-
Categories
Funding
- National Natural Science Foundation of China (CUG) [20873127, 20973159]
- Air Products and Chemicals, Inc. (CUG)
- NUS
Ask authors/readers for more resources
CO2 absorption mechanisms in 30 wt % monoethanolamine aqueous solution were explored at both low and high CO2 pressures via ab initio molecular dynamics simulations. Detailed reaction processes were analyzed using both implicit and explicit solvent models. The results demonstrate that explicitly including water molecules in the simulation model is critical to achieve quantitative agreement between the calculated heats of absorption and the reported experimental values.
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