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Structure of cholinium glycinate biocompatible ionic liquid at graphite electrode interface.
Aditya Gupta1, Harender S Dhattarwal1, Hemant K Kashyap1
1Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India.
The Journal of Chemical Physics
|July 9, 2021
Summary
Molecular dynamics simulations reveal cholinium glycinate biocompatible ionic liquid structures at graphite electrodes. Increased potential enhances ion density oscillations and ordering, suggesting battery electrolyte applications.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Biocompatible ionic liquids (bio-ILs) are promising for energy storage.
- Understanding electrode-electrolyte interfaces is crucial for battery performance.
Purpose of the Study:
- Investigate the interfacial structure of cholinium glycinate bio-IL between graphite electrodes.
- Analyze the effect of varying potential differences on the bio-IL structure and properties.
Main Methods:
- Constant potential molecular dynamics simulations.
- Analysis of number density profiles, tangential radial distribution functions, and orientational order parameters.
- Calculation of differential capacitance.
Main Results:
- Cation and anion densities oscillate near electrodes, with increased amplitude at higher potentials.
- Cholinium cations show altered orientation and closer approach to the negative electrode.
- Evidence of hydrogen bonding between cation hydroxyl groups and anion oxygens.
- Positive charge density peak observed near the positive electrode.
- Differential capacitance exhibits two constant regimes, indicating potential as battery electrolytes.
Conclusions:
- The interfacial structure of cholinium glycinate bio-IL is significantly influenced by electrode potential.
- The observed properties suggest suitability as electrolytes for advanced battery technologies.
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