Next Article in Journal
A Theoretical Study on Trehalose + Water Mixtures for Dry Preservation Purposes
Previous Article in Journal
Flow Chemistry in Contemporary Chemical Sciences: A Real Variety of Its Applications
Open AccessArticle

Structural Features of Triethylammonium Acetate through Molecular Dynamics

Chemistry Department, University of Rome “La Sapienza”, Piazzale Aldo Moro 5, 00185, Rome Italy
Molecules 2020, 25(6), 1432; https://doi.org/10.3390/molecules25061432 (registering DOI)
Received: 4 March 2020 / Accepted: 19 March 2020 / Published: 21 March 2020
(This article belongs to the Special Issue Theoretical Computational Description of Ionic Liquids)
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. View Full-Text
Keywords: molecular dynamics; semi-empirical methods; ionic liquids molecular dynamics; semi-empirical methods; ionic liquids
Show Figures

Figure 1

MDPI and ACS Style

Bodo, E. Structural Features of Triethylammonium Acetate through Molecular Dynamics. Molecules 2020, 25, 1432.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop