The bathochromic shifts of the two spin-flip emission bands of the molecular ruby [Cr(ddpd)2][BF4]3 under hydrostatic pressure are investigated using a combination of density functional theory with periodic...
Role of Hydrogen Bond Defects for Cluster Formation and Distribution in Ionic Liquids by Means of Neutron Diffraction and Molecular Dynamics Simulations
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Role of mobile hydrogen bond defects in hydroxyl-functionalized ionic liquids is reported. Utilizing neutron diffraction and molecular dynamics simulations, the geometry, strength, and distribution of two kind of defects: expected hydrogen bonds between cation and anion and unexpected hydrogen bonds between cation and cation, is analyzed.
Defects fundamentally govern the properties of all real materials. Correlating molecular defects to macroscopic quantities remains a challenge, particularly in the liquid phase. Herein, we report the influence of hydrogen bonds (HB) acting as defects in mixtures of non-hydroxyl-functionalized ionic liquids (ILs) with an increasing concentration of hydroxyl-functionalized ILs. We observed two types of HB defects: The conventional HBs between cation and anion (c–a), and the elusive HBs between cations (c–c) despite the repulsive Coulomb forces. We use neutron diffraction with isotopic substitution in combination with molecular dynamics simulations for measuring the geometry, strength, and distribution of mobile OH defects in the IL mixtures. In principle, this procedure allows relating the number and stability of defects to macroscopic properties such as diffusion, viscosity, and conductivity, which are of utmost importance for the performance of electrolytes in batteries and other electrical devices.Zum Volltext
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