In this work, classical molecular dynamics (MD) simulations were carried out to investigate the structure and dynamics of binary mixtures of N, N-dimethylformamide (DMF) and ionic liquids (ILs), diethylammonium acetate (DEAA) and triethylammonium acetate (TEAA), with the change in mole fraction of ILs. The hydrogen bonding, dipole-dipole, and ion-dipole interactions were exclusively studied to explore the structural as well as dynamical evolution produced by the number of ionic entities in the mixtures. We have calculated the structural properties such as radial distribution functions (RDFs), spatial distribution functions (SDFs), and coordination numbers. These calculations were followed by studies involving dynamic properties like diffusion coefficients, hydrogen bond relaxation, and residence times. RDFs indicate the long-range correlations between ions in pure ILs. Structural properties also reveal an increase in ion-dipole interactions between DMF and ILs at high mole fractions of IL. These binary mixtures show high ion mobility at lower concentrations of ILs. Overall, the acetate anions show slightly higher diffusion than ammonium cations in pure ILs, and these two ions exhibit enhanced dynamics in the mixtures rich in DMF.

在这项工作中，进行了经典的分子动力学（MD）模拟以研究N，N的二元混合物的结构和动力学。-二甲基甲酰胺（DMF）和离子液体（ILs），乙酸二乙铵（DEAA）和乙酸三乙铵（TEAA），随IL摩尔分数的变化而变化。专门研究了氢键，偶极-偶极和离子-偶极相互作用，以探索混合物中离子实体的数量所产生的结构和动力学演变。我们已经计算了结构特性，例如径向分布函数（RDF），空间分布函数（SDF）和配位数。这些计算之后是涉及动力学特性的研究，例如扩散系数，氢键弛豫和停留时间。RDF指示纯IL中离子之间的远程相关性。结构性质还揭示了在高摩尔分数的IL下，DMF和IL之间的离子-偶极相互作用增加。这些二元混合物在较低的IL浓度下显示出高离子迁移率。总体而言，在纯ILs中，乙酸根阴离子的扩散性比铵阳离子略高，并且这两个离子在富含DMF的混合物中显示出增强的动力学。