Structural Features of Triethylammonium Acetate through Molecular Dynamics
Keyword(s):
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.
Keyword(s):
2005 ◽
Vol 502
◽
pp. 51-56
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2019 ◽
Vol 97
(11)
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pp. 795-804
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2021 ◽