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Structural modeling of the metastable supercooled LiCl aqueous solution using the Reverse Monte Carlo (RMC) simulation

M. HABCHI1,2,* , M. ZIANE3, S.M. MESLI1,2, A. DEROUICHE3, F. BENZOUINE3, M. KOTBI4

Affiliation

  1. Ecole Préparatoire en Sciences et Techniques, BP 165RP, Bel Horizon, 13000 Tlemcen, Algeria
  2. ISP group, NMSE division, URMER, Abou Bekr Belkaid University of Tlemcen, Algeria
  3. LPPPC, Physics Department, Sciences Faculty Ben Msik P.O. 7955, Casablanca, Morocco
  4. Department of Physics, LPT, Abou Bekr Belkaid University, BP 119 Tlemcen, Algeria

Abstract

A 3-dimensional atomic configuration has been created using the Reverse Monte Carlo (RMC) methods in conjunction with the neutron scattering results to model the LiCl aqueous solution (R=6) at the metastable supercooled liquid state (T=162 k). The structural characterization of this state is carried out through the pair distribution functions (PDF) and the numbers of coordination computed from the atomic network. Comparison between the coordination numbers of the three thermodynamic states; liquid, supercooled liquid and glass, shows that the dipole interactions in the restructuring of the hydrogen bonds from the liquid to the glassy state, and the chlorine-water correlations in the hydration shells of chlorine are the causes of the anomalies shown in the partial correlation functions for the supercooled liquid state..

Keywords

RMC simulation, Partial distribution function, and LiCl6H2O, Supercooled liquid state, Hydration shell, hydrogen bonds.

Submitted at: Oct. 1, 2015
Accepted at: Oct. 28, 2015

Citation

M. HABCHI, M. ZIANE, S.M. MESLI, A. DEROUICHE, F. BENZOUINE, M. KOTBI, Structural modeling of the metastable supercooled LiCl aqueous solution using the Reverse Monte Carlo (RMC) simulation, Journal of Optoelectronics and Advanced Materials Vol. 17, Iss. 11-12, pp. 1785-1793 (2015)