Abstract: 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 energy constraint in addition to the commonly used constraints derived from experimental data. 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.
Abstract: A structural study of an aqueous electrolyte whose
experimental results are available. It is a solution of LiCl-6H2O type
at glassy state (120K) contrasted with pure water at room temperature
by means of Partial Distribution Functions (PDF) issue from neutron
scattering technique. Based on these partial functions, the Reverse
Monte Carlo method (RMC) computes radial and angular correlation
functions which allow exploring a number of structural features of
the system. The obtained curves include some artifacts. To remedy
this, we propose to introduce a screened potential as an additional
constraint. Obtained results show a good matching between
experimental and computed functions and a significant improvement
in PDFs curves with potential constraint. It suggests an efficient fit of
pair distribution functions curves.