title: Theoretical study on the structures and properties of mixtures of urea and choline chloride.
abstract: In this work, we investigated in detail the structural characteristics of mixtures of choline chloride and urea with different urea contents by performing molecular dynamic (MD) simulations, and offer possible explanations for the low melting point of the eutectic mixture of choline chloride and urea with a ratio of 1:2. The insertion of urea molecules was found to change the density distribution of cations and anions around the given cations significantly, disrupting the long-range ordered structure of choline chloride. Moreover, with increasing urea concentration, the hydrogen bond interactions between choline cations and Cl(-) anions decreased, while those among urea molecules obviously increased. From the hydrogen bond lifetimes, it was found that a ratio of 1:2 between choline chloride and urea is necessary for a reasonable strength of hydrogen bond interaction to maintain the low melting point of the mixture of choline chloride with urea. In addition, it was also deduced from the interaction energies that a urea content of 67.7 % may make the interactions of cation-anion, cation-urea and anion-urea modest, and thus results in the lower melting point of the eutectic mixture of choline chloride and urea. The present results may offer assistance to some extent for understanding the physicochemical properties of the eutectic mixture of choline chloride and urea, and give valuable information for the further development and application of deep eutectic solvents.
authors: Laboratory of Molecular Modeling and Design, State key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 457 Zhongshan Rd., Dalian 116023, People's Republic of China.
authors: Hui
authors: H
authors: Sun
authors: Yan
authors: Y
authors: Li
authors: Xue
authors: X
authors: Wu
authors: Guohui
authors: G
authors: Li
mesh_terms: D000838:Anions / Q000737:chemistry; D002412:Cations / Q000737:chemistry; D002794:Choline / Q000737:chemistry*; D006860:Hydrogen Bonding; D052578:Ionic Liquids / Q000737:chemistry; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D014508:Urea / Q000737:chemistry*
chemical_list: D000838:Anions; D002412:Cations; D052578:Ionic Liquids; D014508:Urea; D002794:Choline