Molecules · 2024 · 19 citations · 36 references
Natural SciencesChemical EngineeringChemistryAnalytical ChemistryComputational ChemistrySeparation ScienceChemical BondingIntermolecular ForcesIntermolecular InteractionsSolvation EffectsSolvation TheorySolvent ExtractionExtraction DesignExtraction EfficiencyExtraction Efficiency AssessmentExtraction SolventsMetal Extraction EfficiencySolvent Extraction ChemistrySolvent System DesignThermodynamics Of Extraction
A new approach to managing the extraction properties of eutectic solvents based on aliphatic alcohols is proposed. Aliphatic alcohols, when functioning as hydrogen bond donors within a eutectic solvent, significantly enhance the solvent's efficiency in extracting metal ions. Conversely, when the alcohol acts as a hydrogen bond acceptor, its extraction properties diminish. Molecular modelling reveals that the extraction efficiency of these alcohols is directly proportional to the intermolecular interaction energy between the components of the eutectic solvent.
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VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations
Canonical sampling through velocity rescaling
Giovanni Bussi, Davide Donadio, Michele Parrinello · The Journal of Chemical Physics · 2007 · 18.4K citations · Full text
Natural Sciences, Chemistry, Physics +17