Role of Hydrogen Bond Defects for Cluster Formation and Distribution in Ionic Liquids by Means of Neutron Diffraction and Molecular Dynamics Simulations.
Chemphyschem
; 24(12): e202300031, 2023 Jun 15.
Article
em En
| MEDLINE
| ID: mdl-37002728
ABSTRACT
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.
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01-internacional
Base de dados:
MEDLINE
Assunto principal:
Líquidos Iônicos
Idioma:
En
Ano de publicação:
2023
Tipo de documento:
Article