Employing the Hybrid Reverse Monte Carlo (HRMC) simulation, we compute, using the obtained three-dimensional configurations, the orientational correlations of water molecules in the supercooled 9.26 molal LiCl aqueous solution. This study aims to add relevant structural properties to those obtained in our latest studies and further support our findings. The Li/Cl pair ions hydration shells and the water molecules distribution studied using the Radial Pair Distribution Functions (RPDF), (gLi/Cl,i(r);i=O,H) and (gjk(r);j,k=O,H) are further described using the Orientational Pair Correlation Functions (OPCF), g(r,Ω1,Ω2) which describes the probability of a water molecule oriented by the Euler angles Ω2, being located at the position r, with respect to another water molecule oriented Ω1 placed at the origin. The high dimensionality of the orientational correlation functions has not presented a calculation disability, as known with several simulations, in the face of the efficiency of the HRMC and the water–water orientational correlation functions showed the dominant impact of ions on the water molecular dipole orientations within the hydration shells and in the hydrogen bonded molecules network.

中文翻译：

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使用混合反向蒙特卡罗模拟研究过冷氯化锂水溶液中的取向相关性

采用混合反向蒙特卡罗 (HRMC) 模拟，我们使用获得的三维配置计算过冷 9.26 摩尔 LiCl 水溶液中水分子的取向相关性。本研究旨在为我们最新研究中获得的结构特性添加相关的结构特性，并进一步支持我们的研究结果。使用径向对分布函数 (RPDF) 研究的 Li/Cl 对离子水合壳和水分子分布，(G锂/氯,一世(r);一世=哦） 和 （Gjķ(r);j,ķ=哦) 使用方向对相关函数 (OPCF) 进一步描述，G(r,Ω1,Ω2)它描述了由欧拉角定向的水分子的概率Ω2, 位于位置r，关于另一个水分子取向Ω1放置在原点。面对 HRMC 的效率，取向相关函数的高维并没有出现计算障碍，正如几个模拟所知道的那样，水 - 水取向相关函数显示离子对水分子偶极子取向的主要影响在水合壳和氢键分子网络中。