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本文首先优化出Fe2+和水分子相互作用的Lennard-Jones(12/6)势能模型中的2个参数:εIW=0.180kcal·mol-1和σIW=0.2885nm。然后在298.15K和573K温度条件下,用这个势能模型去运行Fe2+极稀水溶液系统的分子动力学模拟。模拟的结果显示,Fe2+的第一和第二水化壳层的结构和动力学性质与实验的,以及其他势能模型模拟出的结果一致。模拟的同时获得了关于RWK2水分子模型内部结构变化的新信息。此外,模拟揭示了温度变化对Fe2+水化结构和动力学性质的影响。
In this paper, we first optimize two parameters of the Lennard-Jones (12/6) potential energy model for the interaction of Fe2 + with water: εIW = 0.180 kcal · mol-1 and σIW = 0.2885 nm. Then using this potential model to run the molecular dynamics simulations of Fe2 + very dilute aqueous solution at 298.15K and 573K. The simulation results show that the structural and kinetic properties of the first and second hydrated shells of Fe2 + are in agreement with the experimental and other potential energy models. The simulations also obtained new information about the changes in the internal structure of the RWK2 water molecule model. In addition, simulations revealed the effect of temperature changes on the hydration structure and kinetic properties of Fe2 +.