Carbon Dioxide Solubility in Phosphonium-Based Deep
Eutectic Solvents: An Experimental and Molecular Dynamics Study
Posted on 2019-08-30 - 21:43
Considering
the great potential of deep eutectic solvents (DESs)
for CO2 capture, this work studies the CO2 solubility
in DESs by combining experimental measurement and molecular dynamics
(MD) simulation. First, four phosphonium-based DESs are
prepared in the laboratory, involving two types of hydrogen bond acceptors
(HBAs), namely, tetrabutylphosphonium bromide and allyltriphenylphosphonium
bromide, and two types of hydrogen bond donors (HBDs), namely, phenol
and diethylene glycol. The CO2 solubility in the obtained
DESs is measured under 313.15–333.15 K and pressure below 2000
kPa and compared with those of previously reported DESs and ionic
liquids. Second, MD simulations are performed to study the microscopic
behaviors of the involved DESs and mixtures. Through the analyses
of radial distribution functions, spatial distribution functions,
and intermolecular interaction energy, the eutectic formation and
CO2 absorption mechanisms as well as the effect of HBA/HBD
type and molar ratio are interpreted.
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Wang, Jingwen; Cheng, Hongye; Song, Zhen; Chen, Lifang; Deng, Liyuan; Qi, Zhiwen (2019). Carbon Dioxide Solubility in Phosphonium-Based Deep
Eutectic Solvents: An Experimental and Molecular Dynamics Study. ACS Publications. Collection. https://doi.org/10.1021/acs.iecr.9b03740
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AUTHORS (6)
JW
Jingwen Wang
HC
Hongye Cheng
ZS
Zhen Song
LC
Lifang Chen
LD
Liyuan Deng
ZQ
Zhiwen Qi