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

Mohammed Habchi | Zendy; Sidi Mohammed Mesli | Zendy; Mohammed Ziane | Zendy; M. Kotbi | Zendy

Open Access

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

Author(s) -

Mohammed Habchi,

Sidi Mohammed Mesli,

Mohammed Ziane,

M. Kotbi

Publication year - 2020

Publication title -

revista mexicana de física

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.181

H-Index - 25

eISSN - 2683-2224

pISSN - 0035-001X

DOI - 10.31349/revmexfis.66.258

Subject(s) - reverse monte carlo , monte carlo method , metastability , neutron scattering , supercooling , lithium (medication) , solvation , materials science , ion , molality , neutron diffraction , lithium chloride , radial distribution function , scattering , chemical physics , aqueous solution , molecular dynamics , thermodynamics , physics , chemistry , crystallography , computational chemistry , crystal structure , endocrinology , mathematics , optics , quantum mechanics , metallurgy , medicine , statistics

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.

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