کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5380324 | 1504886 | 2015 | 5 صفحه PDF | دانلود رایگان |
- Semiempirical molecular dynamics simulations have been performed.
- Thiocyanate anion plays a dominant role in carbon dioxide capture.
- Carbon dioxide forms a stable complex with thiocyanate anion in solution.
Carbon dioxide, CO2, capture by room-temperature ionic liquids (RTILs) is a vivid research area featuring both accomplishments and frustrations. This work employs the PM7-MD method to simulate adsorption of CO2 by 1,3-dimethylimidazolium thiocyanate at 300Â K. The obtained result evidences that the thiocyanate anion plays a key role in gas capture, whereas the impact of the 1,3-dimethylimidazolium cation is mediocre. Decomposition of the computed wave function on the individual molecular orbitals confirms that CO2-SCN binding extends beyond just expected electrostatic interactions in the ion-molecular system and involves partial sharing of valence orbitals.
87
Journal: Chemical Physics Letters - Volume 618, 2 January 2015, Pages 89-93