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

Zahira Kachour (), Mohammed Habchi, Sidi Mohammed Mesli, Mohammed Ziane () and Mohammed Kotbi ()
Additional contact information
Zahira Kachour: Department of Physics, Abou Bekr Belkaid University, BP 119, Tlemcen 13000, Algeria
Mohammed Habchi: Department of Physics, Abou Bekr Belkaid University, BP 119, Tlemcen 13000, Algeria†Higher School of Applied Sciences, BP 165RP, Bel Horizon, Tlemcen 13000, Algeria
Sidi Mohammed Mesli: Department of Physics, Abou Bekr Belkaid University, BP 119, Tlemcen 13000, Algeria†Higher School of Applied Sciences, BP 165RP, Bel Horizon, Tlemcen 13000, Algeria
Mohammed Ziane: ��Department of Physics, Hassen II University, P.O. 7955, Casablanca, Morocco
Mohammed Kotbi: Department of Physics, Abou Bekr Belkaid University, BP 119, Tlemcen 13000, Algeria

International Journal of Modern Physics C (IJMPC), 2022, vol. 33, issue 02, 1-10

Abstract: 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.

Keywords: Orientational correlation function; Clebsch–Gordan coefficients; HRMC simulation; supercooled-liquid state (search for similar items in EconPapers)
Date: 2022
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183122500218
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:33:y:2022:i:02:n:s0129183122500218

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183122500218

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().