/MDEA DES System    MD NVT Production

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nvt_prod.gro	754.74 kB	Gromos87 geometry	Download
nvt_prod_skip2.xtc	185.5 MB	GROMACS trajectory	Download
output.cml	6.26 MB	Chemical Markup Language	Download
nvt_prod.mdp	1.37 kB	GROMACS input	Download

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Title:	/MDEA DES 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 constant-volume and constant-temperature production simulation initiated from the equilibrated MDEA DES System.
URI:	https://iochem-bd.bsc.es/browse/handle/100/501184
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/100/501184

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