Structural Features of Triethylammonium Acetate through Molecular Dynamics

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 differen...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2020-03, Vol.25 (6), p.1432
Main Author: Bodo, Enrico
Format: Article
Language:English
Subjects:
Acetic acid
Acetic Acid - chemistry
Acids
Complex systems
Energy
Ethylamines - chemistry
Hydrogen
Hydrogen Bonding
Ionic liquids
Ionic Liquids - chemistry
Ionization
Ions - chemistry
Molecular dynamics
Molecular Dynamics Simulation
semi-empirical methods
Simulation
Static Electricity
Thermodynamics
Triethylamine
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Summary: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.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules25061432