Solvation structure of the Chloride Lithium-ion pair at the supercooled state from Hybrid Reverse Monte Carlo simulation combined to neutron scattering

Abstract

A detailed analysis of the hydration shells of the 9.26 molal LiCl aqueous solution at the intermediate metastable thermodynamic state between the liquid (300 k) and the glass (120 k). The structural modelling of the LiCl6H2O at the supercooled-liquid state is conducted employing the Hybrid Reverse Monte Carlo (HRMC) simulation in combination with the neutron scattering data. The obtained pair distribution functions and the running coordination number are used as interpretive tools to examine the repartition of the water molecules around ions of lithium and chloride. HRMC represents a powerful tool to get provide detailed information on the hydration shell structures through the obtained pair correlations.

Structural and thermodynamic properties for the BaMn(Fe=V)F7 Fluoride glass system by using the Hybrid Reverse Monte Carlo simulation

“…A complete description of the HRMC method has been detailed in our previous papers [4][5][6][10][11][12][13][14]. We present here a brief summary.…”

“…where χ old is calculated using G(r) RMC old and U old , and χ new using G(r) RMC new and U new . The energy of the system is calculated by using the Coulomb-Buckingham potential [5,6,19,20] expressed by:…”

“…The HRMC method is obtained by a modified simulation protocol based on the RMC algorithm, whose physical or chemical constraint is introduced based on the understanding of the material being modelled. In our last study, we introduced an energy penalty term (Buckingham potential) in the acceptance criteria to give it a move realistic feature, and to remedy the problem of the artificial satellite peaks, which appear in the PDFs in the RMC simulation [5,6].…”