| Removal of Carbon Dioxide by Phosphonium-Based Amino Acid Ionic Liquids: Molecular Dynamics Simulation |
| کد مقاله : 1196-PHYCHEM23 |
| نویسندگان |
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کبری تاجی آقایه * گروه شیمی.دانشکده علوم .دانشگاه فردوسی. شهر مشهد |
| چکیده مقاله |
| Molecular dynamics simulation was performed to capture CO2 by using non-toxic solvents. Tetrabutylphosphonium cation coupled with glycinate amino acid anion was simulated in order to compare the functionalization effect on gas capturing. The results demonstrated that functionalized ionic liquid with carboxylic group is the most favoured ionic liquid and its interaction with CO2 is due to the anion. |
| کلیدواژه ها |
| Molecular Dynamics Simulation; Carbon Dioxide Capture; Phosphonium-based Ionic Liquids; Radial Distribution Function |
| وضعیت: پذیرفته شده برای ارائه شفاهی |