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  3. CO₂ Chemisorption in Choline–Imidazolate DES

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nvt_reprod.xtcDownload
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dc.contributor.authorGetman, Rachel
dc.contributor.authorVicchio, Stephen
dc.contributor.authorRabbani, S M Gulam
dc.contributor.authorIkponmwosa, Osasumwen
dc.date.accessioned2026-07-21T05:08:44Z-
dc.date.available2026-07-21T05:07:46.71388Z
dc.date.available2026-07-21T05:08:44Z-
dc.date.created2026-07-21T05:07:46.71388Z
dc.date.issued2026-07-21T05:07:46.71388Z
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/501176-
dc.description.abstractGROMACS 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.
dc.description.sponsorshipBarcelona Supercomputing Center
dc.description.sponsorshipThe Ohio State University
dc.publisherBarcelona Supercomputing Center
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-6-686-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2026
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectMolecular dynamics
dc.subjectDensity functional Theory
dc.subjectCO2 capture
dc.subjectIonic liquids
dc.subjectAlkanolamines
dc.subjectDeep Eutectic Solvents
dc.subjectChemisorption
dc.title/IL System MD NVT production
dc.typedataset
cml.program.nameGROMACS
cml.program.version2024.3
cml.formula.genericC1600H3400N600O200
cml.calculationtypeMolecular Dynamics
cml.hassolventfalse
cml.hasvibrationalfrequenciesfalse
cml.numberofjobs1
cml.hasmolecularorbitalsfalse
Appears in Collections:CO₂ Chemisorption in Choline–Imidazolate DES - DOI: 10.19061/iochem-bd-6-686

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