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| Title: | /IL System MD NVT production |
| Authors: | Getman, Rachel Vicchio, Stephen Rabbani, S M Gulam Ikponmwosa, Osasumwen |
| Keywords: | Molecular dynamics Density functional Theory CO2 capture Ionic liquids Alkanolamines Deep Eutectic Solvents Chemisorption |
| Issue Date: | 21-Jul-2026 |
| Publisher: | Barcelona Supercomputing Center |
| Abstract: | GROMACS NVT production simulation of the choline–imidazolate ionic liquid containing CO₂. The uploaded files include the production parameters, simulation log, final configuration, and MD trajectory used for the structural and dynamical analyses reported in the accompanying manuscript. |
| URI: | https://iochem-bd.bsc.es/browse/handle/100/501176 |
| Appears in Collections: | CO₂ Chemisorption in Choline–Imidazolate DES - DOI: 10.19061/iochem-bd-6-686 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/501176
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