Optimization of Crystal Structures in Polylithionite Concentrate: A Molecular Dynamics Approach to Lithium Extraction Efficiency.

Molecular dynamics (MD) techniques offer significant potential for optimizing mineral extraction processes by simulating economically or physically restrictive conditions at the laboratory level. Lithium, a crucial metal in the electromobility era, exemplifies the need for ongoing re-evaluation of extraction techniques. This research aims to simulate the crystal structures of mineral species present in a polylithionite mineral concentrate [KLiAl(SiO)(F,OH)] using crystallographic data obtained from X-ray diffraction analysis.