The solvation properties of Co³⁺ and Ir³⁺ in pure liquid ammonia have been investigated via ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulations. During the simulation time of 20 ps, octahedral [Co(NH₃)₆]³⁺ and [Ir(NH₃)₆]³⁺ complexes were formed in the first solvation shell without the occurance of ligand exchange. The respective average first shell ion distance of Co³⁺ and Ir³⁺ were found to be 2.07 and 2.18 Å, respectively. The solvation properties in the first shells of each system are found in excellent agreement with experimental data. A number of ligands were exchanged between the second solvation shell and the bulk phase in both systems along the simulation. The associated mean residence times of NH₃ ligands in the second shell are 3.06 and 2.47 ps for Co³⁺ and Ir³⁺, respectively.

通过从头算起的量子机械电荷场分子动力学（QMCF MD）模拟研究了Co ³⁺和Ir ³⁺在纯液态氨中的溶剂化性质。在20 ps的模拟时间内，八面体[Co（NH ₃）₆ ] ³⁺和[Ir（NH ₃）₆ ] ³⁺络合物在第一个溶剂化壳中形成，没有发生配体交换。Co ³⁺和Ir ³⁺各自的平均第一壳离子距离分别为2.07和2.18Å。发现每个系统的第一壳中的溶剂化性质与实验数据非常吻合。沿着模拟，在两个系统的第二溶剂化壳层和本体相之间交换了许多配体。NH ₃配体在第二个壳中的相关平均停留时间对于Co ³⁺和Ir ³⁺分别为3.06和2.47 ps 。