Wróbel Piotr, Kubisiak Piotr, Eilmes Andrzej
Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Kraków, Poland.
ACS Omega. 2020 May 26;5(22):12842-12852. doi: 10.1021/acsomega.0c00594. eCollection 2020 Jun 9.
Quantum-chemical calculations and classical and ab initio molecular dynamics simulations have been performed to study the Mg-conducting electrolytes based on Mg(TFSI)/MgCl solutions in dimethoxyethane. It has been shown that depending on the TFSI/Cl ratio, the MgCl or MgCl complexes are preferred as stable ion aggregates. In the initial stages of the ion association process, MgCl, MgCl, and MgCl are formed as intermediate species. Calculations of harmonic frequencies and simulations of the IR spectrum of the electrolyte from the ab initio MD trajectories have been used to identify the spectral range of vibrations of ion aggregates found in the modeled electrolyte. The results have been discussed in the context of experimental data.
已经进行了量子化学计算以及经典和从头算分子动力学模拟，以研究基于二甲基乙烷中Mg(TFSI)/MgCl溶液的镁导电电解质。结果表明，根据TFSI/Cl比例，MgCl 或MgCl 配合物作为稳定的离子聚集体更受青睐。在离子缔合过程的初始阶段，MgCl、MgCl 和MgCl 作为中间物种形成。利用从头算MD轨迹对电解质的谐波频率进行计算并模拟其红外光谱，以确定在模拟电解质中发现的离子聚集体的振动光谱范围。已结合实验数据对结果进行了讨论。
