Gas-to-ionic liquid Partition: QSPR modeling and mechanistic interpretation.
Sign Up to like & getrecommendations! Published in 2023 at "Molecular informatics"
DOI: 10.1002/minf.202200223
Abstract: The present work was devoted to explore the quantitative structure-property relationships for gas-to-ionic liquid partition coefficients (log KILA). A series of linear models were first established for the representative dataset ( IL01). The optimal model… read more here.
Keywords: gas; ionic liquid; gas ionic; model ... See more keywords
Insight into the Performance of Acid Gas in Ionic Liquids by Molecular Simulation
Sign Up to like & getrecommendations! Published in 2018 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.8b04929
Abstract: In this work, seven kinds of ionic liquids (ILs) composed of different cations and anions and their mixtures with SO2 and CO2 were studied by all-atom molecular dynamics simulations and ab initio calculations. The analysis… read more here.
Keywords: gas ionic; acid gas; performance acid; interaction ... See more keywords