Structural Features of Triethylammonium Acetate through Molecular Dynamics

Enrico Bodo
2020 Molecules  
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
more » ... artial 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.
doi:10.3390/molecules25061432 pmid:32245229 fatcat:l4wdjcmclnclxbqdjva72bnpj4