Ionic liquids properties and applications
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Abstract
Abstract
Biocompatible ionic liquids (bio-ILs) are considered eco-friendly solvents because of the harmless nature of their components. Among these, amino acid-based ionic liquids (AAILs) are particularly known for their strong hydrogen bonding capabilities, thanks to the presence of both amino and carboxyl groups. This research explores how variation in cation and the acetylation of anion affect AAIL structures and properties. Through molecular dynamics simulations, the study evaluates ten AAILs featuring the cations choline and betaine methyl ester, along with the anion’s acetyl-glycine, acetyl-alanine, acetyl-valine, acetyl-leucine, and acetyl-isoleucine. The findings indicate that choline-based bio-ILs exhibit stronger cation-anion correlation (as RDF), greater number of hydrogen bonding (HB), the cationic cloud around the anion (SDF), regions of intense color (CDF), and molar density ( ρ m o l a r ) compared to betaine-based bio-ILs. Energy analysis demonstrated distinct contributions from the non-bonded interaction components. The short-range electrostatic energy (Coul-SR) was more negative in choline-based bio-ILs, whereas the short-range van der Waals energy (LJ-SR) and the long-range electrostatic energy (Coul-LR) were more negative in betaine-based bio-ILs. The contribution of the long-range vdW energy (LJ-LR) was negligible in all systems, while the Coul-LR component constituted the dominant contribution to the overall non-bonded energy profile. It is anticipated that the present findings will enhance the understanding of AAILs’ stability and physicochemical properties.
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@article{Afshari2026Comparison,
title = {Comparison of Choline-Based and Betaine-Based AAILs: Molecular Dynamics},
author = {Shokofeh Afshari and Mohammad Reza Housaindokht and Fatemeh Moosavi},
journal = {Chemical Physics Impact},
year = {2026},
doi = {10.1016/j.chphi.2026.101145},
url = {https://doi.org/10.1016/j.chphi.2026.101145}
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