Structure of cholinium glycinate biocompatible ionic liquid at graphite electrode interface

A Gupta and HS Dhattarwal and HK Kashyap, JOURNAL OF CHEMICAL PHYSICS, 154, 184702 (2021).

DOI: 10.1063/5.0049171

We use constant potential molecular dynamics simulations to investigate the interfacial structure of the cholinium glycinate biocompatible ionic liquid (bio-IL) sandwiched between graphite electrodes with varying potential differences. Through number density profiles, we observe that the cation and anion densities oscillate up to similar to 1.5 nm from the nearest electrode. The range of these oscillations does not change significantly with increasing electrode potential. However, the amplitudes of the cation (anion) density oscillations show a notable increase with increasing potential at the negative (positive) electrode. At higher potential differences, the bulkier N(CH3)(3)CH2 group of cholinium cations (Ch(+)) overcomes the steric barrier and comes closer to the negative electrode as compared to oxygen atom (OCh+). We observe an increase in the interaction between OCh+ and the positive electrode with a decrease in the distance between them on increasing the potential difference. We also observe hydrogen bonding between the hydroxyl group of Ch(+) cations and oxygens of glycinate anions through the simulated tangential radial distribution function. Orientational order parameter analysis shows that the cation (anion) prefers to align parallel to the negative (positive) electrode at higher applied potential differences. Charge density profiles show a positive charge density peak near the positive electrode at all the potential differences because of the presence of partially positive charged hydrogen atoms of cations and anions. The differential capacitance (C-d) of the bio-IL shows two constant regimes, one for each electrode. The magnitude of these C-d values clearly suggests potential application of such bio-ILs as promising battery electrolytes.

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