论文标题
尺寸多分散模型的离子液体
Size polydisperse model Ionic Liquid in bulk
论文作者
论文摘要
使用分子动力学模拟研究了大小分散模型离子液体的静态和动态特性。在这里,阴离子的尺寸是从高斯分布中得出的,同时保持阳离子尺寸固定,从而导致系统与具有共同阳离子的IL混合物非常相对应。我们系统地探索热力学过渡温度,离子的空间顺序以及所得筛选行为的行为,这是多分散指数的函数,$δ$。我们观察到过渡温度对$δ$的非单调依赖性,这种非单调行为也反映在其他属性(例如筛选长度)中。此外,从径向分布函数分析中可以发现,在不同的$δ$中,阳离子的空间排序受到影响,而没有看到阴离子的这种变化。另一方面,通过均方位移对离子运动的分析表明,在所有$δ$值中,都观察到惯性和扩散状态(如液态下所预期的)。但是,与中性对应物相反,多分散系统的总体放松时间随着$δ$的增加而增加(因此降低扩散系数)。
The static and the dynamic properties of a size-polydisperse model ionic liquid is studied using molecular dynamics simulations. Here, size of the anions is derived from a Gaussian distribution while keeping cation size fixed, resulting in a system that closely corresponds to IL mixtures with a common cation. We systematically explore the behavior of thermodynamic transition temperatures, spatial ordering of ions and the resulting screening behavior as a function of polydispersity index, $δ$. We observe a non-monotonic dependence of transition temperatures on $δ$, and this non-monotonic behaviour is also reflected in other properties such as screening length. Furthermore, from the radial distribution function analysis it is found that, upon varying $δ$, the spatial ordering of cations is affected, while no such changes is seen for anion. On the other hand, the analysis of ion motion through mean-square displacement show that for all $δ$ values considered both inertial and diffusive regimes are observed (as expected in the liquid state). However, in contrast to neutral counterpart, the overall relaxation time of the polydisperse IL system increases (and hence decreasing diffusion coefficient) with increasing $δ$.