Deciphering hydrogen bonds and liquid structures in the N-methylurea/choline chloride deep eutectic solvent through ab initio molecular dynamics simulations and Raman spectroscopy
Shih-Huang Pan, Hsu-Ting Yeh, Eugene C. Lin, Jyh‐Chiang Jiang, Tzyy-Schiuan Yang
Topics & Concepts
Choline chlorideHydrogen bondRaman spectroscopyEutectic systemIonic liquidDeep eutectic solventMolecular dynamicsSolventAb initioChemistryAb initio quantum chemistry methodsPhysical chemistryMaterials scienceChemical physicsComputational chemistryCrystallographyMoleculeOrganic chemistryPhysicsMicrostructureCatalysisOpticsIonic liquids properties and applicationsChemical and Physical Properties in Aqueous SolutionsCrystallization and Solubility Studies