通过分子动力学研究三乙铵乙酸盐的结构特征。

Chemistry Department, University of Rome "La Sapienza", Piazzale Aldo Moro 5, 00185, Rome Italy.

Molecules. 2020 Mar 21;25(6):1432. doi: 10.3390/molecules25061432.

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.

我已经通过半经验（密度泛函紧束缚，DFTB）分子动力学研究了三乙铵乙酸盐的结构特征和动力学。我发现，目前的模拟结果与最近的实验测定结果一致，只是在结构解释上有一些微小的差异。三乙胺和乙酸的混合物不会形成离子液体，而是产生一个非常复杂的系统，其中电离只是一个部分过程，只影响少数分子（实验中为 1 个中有 4 个）。我还发现，少数离子对是稳定的，并主要嵌入在 AcOH 中性部分内。