On the orientational correlations in the supercooled chloride lithium aqueous solution using the hybrid reverse Monte Carlo simulation

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), (g(Li/Cl,i)(r); i = O,H) and (g(jk)(r);j, k = O,H) are further described using the Orientational Pair Correlation Functions (OPCF), g(r, Omega(1), Omega(2)) which describes the probability of a water molecule oriented by the Euler angles Omega(2), being located at the position r, with respect to another water molecule oriented Omega(1) 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.

Automated summary

Using HRMC simulation, this study calculates the orientational correlations of water molecules in a supercooled LiCl aqueous solution and describes the distribution of Li/Cl ions and water molecules using RPDF and OPCF. The results show the significant impact of ions on the molecular dipole orientations of water.