ArticleMolecules (Basel, Switzerland)2020
Structural Features of Triethylammonium Acetate through Molecular Dynamics.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Pectin Extracted by a Recyclable Molecular Mixture: A Promising Material for Porous Membranes in Quasi-Solid-State Na-Ion Batteries.ACS sustainable chemistry & engineering · 2025Article
- Perspectives in the Computational Modeling of New Generation, Biocompatible Ionic Liquids.The journal of physical chemistry. B · 2022Review
- Assessing the Structure of Protic Ionic Liquids Based on Triethylammonium and Organic Acid Anions.The journal of physical chemistry. B · 2021Article
- Influence of Tethered Ions on Electric Polarization and Electrorheological Property of Polymerized Ionic Liquids.Molecules (Basel, Switzerland) · 2020Article
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Authors and funding
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Funding
Abstract
I have explored the structural features and the dynamics of triethylammonium acetate by means of semi-empirical (density functional tight binding, DFTB) molecular dynamics. I find that the results from the present simulations agree with recent experimental determinations with only few minor differences in the structural interpretation. A mixture of triethylamine and acetic acid does not form an ionic liquid, but gives rise to a very complex system where ionization is only a partial process affecting only few molecules (1 over 4 experimentally). I have also found that the few ionic couples are stable and remain mainly embedded inside the AcOH neutral moiety.
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