We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Molecular insight into the effect of ion structure and interface behavior on the ammonia absorption by ionic liquids.
- Authors
Tongtong Zhao; Shaojuan Zeng; Yao Li; Yinge Bai; Lu Bai; Wenxiu Li; Xiangping Zhang; Suojiang Zhang
- Abstract
Molecular dynamics simulations were performed to elucidate the roles of ion structure and interface behavior in absorption of gases (NH3, N2, H2) by ILs (protic IL [Bim][Tf2N] and conventional IL [Bmim][Tf2N]). The results indicated that NH3 compete with [Tf2N]− to interact with N3-H site of [Bim]+ cation, forming a strong N3-H∙∙∙N(NH3) hydrogen bond with the energy of −79 kJ/mol, which is twice as much as the energy of the hydrogen bond between C2-H of [Bmim]+ and NH3 (−33.2 kJ/mol). Moreover, there is a dramatic increase in the number density of cations near the IL-gas interface, resulting in the NH3 molecules permeate into the bulk rapidly and effectively and achieving the high selective absorption of NH3 to H2 and N2. Considering the inevitable trace water in the raw gases, the influence of water was studied and it was shown that trace water can enhance the absorption of NH3 by [Bim][Tf2N].
- Subjects
IONIC structure; INTERFACE structures; IONIC liquids; MOLECULAR dynamics; GAS absorption &; adsorption; AMMONIA
- Publication
AIChE Journal, 2022, Vol 68, Issue 11, p1
- ISSN
0001-1541
- Publication type
Article
- DOI
10.1002/aic.17860