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 [KLi₂Al(Si₄O₁₀)(F,OH)₂] using crystallographic data obtained from X-ray diffraction analysis. This study focuses on optimizing these structures, validating them through density comparisons, and determining the interaction parameter between the identified phases and lithium oxide (Li₂O). The X-ray diffraction analysis revealed five predominant mineral phases: quartz (SiO₂), calcite [Ca(CO₃)], pyrite (FeS₂), cassiterite (SiO₂), and a compound Pb₆O₂(BO₃)₂SO₄. Structural data, including lattice parameters, space groups, and atomic coordinates, were used to construct the crystal structures with Materials Studio 8.0, employing the Crystal Builder module. Optimization was performed using the Forcite module with the Smart optimization algorithm and the Universal force field. The interaction parameter (χ) indicated an affinity between lithium oxide and pyrite, as well as between calcite and quartz.

The increasing global demand for energy has intensified the need for lithium, a critical component in rechargeable batteries and electric vehicles. However, conventional lithium extraction methods are associated with significant environmental impacts. In this study, a one-step bioleaching approach for lithium recovery from mineral concentrates was evaluated using native microbial consortia and isolated bacterial strains. A suitable culture medium was selected, individual strains were isolated, and bioleaching experiments were conducted using a Box–Behnken experimental design. Lithium solubilization and cell density were assessed under different agitation conditions, pulp concentrations, and initial pH values. The highest lithium solubilization (99%) was achieved under non-agitated conditions, with a pulp concentration of 30% and an initial pH of 6. Three bacterial strains (ITDB101, ITDR102, and ITDN103) were identified. The native microbial consortium and the biotic control exhibited the highest lithium solubilization efficiencies (94.5% and 96.3%, respectively), outperforming the individual strains, which achieved solubilization values ranging from 91.73% to 93.27%. X-ray diffraction analysis identified five mineral phases in the concentrate, and comparisons among treatments revealed changes in these phases following bioleaching, supporting the potential of this process as an environmentally friendly alternative for lithium extraction.