/MEA DES System    MD NPT equilibration

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npt_eq.gro	559.33 kB	Gromos87 geometry	Download
npt_eq.mdp	1.23 kB	GROMACS input	Download
output.cml	2.17 MB	Chemical Markup Language	Download

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Title:	/MEA DES System MD NPT equilibration
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-pressure and constant-temperature equilibration simulation of the MEA system.
URI:	https://iochem-bd.bsc.es/browse/handle/100/501202
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/100/501202

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