https://doi.org/10.1140/epjb/e2012-21027-2
Regular Article
Structural modelling of the LiCl aqueous solution by the hybrid reverse Monte Carlo (HRMC) simulation
1 Laboratory for Theoretical Physics and Material Physics LPTPM, Hassiba Ben Bouali University, 02000 Chlef, Algeria
2 Preparatory School in Sciences and Techniques, BP 165, RP Bel Horizon, 13000 Tlemcen, Algeria
3 Department of Physics, LPM, A.B. Belkaid University, BP 119, 13000 Tlemcen, Algeria
4 Institut of Physics, Paul Verlaine University, 57000 Metz, France
a
e-mail: habchi2001@yahoo.fr
Received: 12 December 2011
Received in final form: 21 February 2012
Published online: 30 July 2012
The reverse Monte Carlo (RMC) simulation is applied in the study of an aqueous electrolyte LiCl6H2O. On the basis of the available experimental neutron scattering data, RMC computes pair radial distribution functions in order to explore the structural features of the system. The obtained results include some unrealistic features. To overcome this problem, we use the hybrid reverse Monte Carlo (HRMC), incorporating an additional energy constraint in addition to the usual constraints of the pair correlation functions and average coordination. Our results show a good agreement between experimental and computed partial distribution functions (PDFs) as well as a significant improvement in pair partial distribution curves. This kind of study can be considered as a useful test for a defined interaction model for conventional simulation techniques
Key words: Computational Methods
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2012
