Optimization of Crystal Structures in Polylithionite Concentrate: A Molecular Dynamics Approach to Lithium Extraction Efficiency
María Guadalupe Quezada-Aldaco,
Efren Delgado,
David Enrique Zazueta-Álvarez,
Víctor Jesús Martínez-Gómez,
Hiram Medrano-Roldán,
Perla Guadalupe Vázquez-Ortega,
Felipe Samuel Hernández-Rodarte,
Damián Reyes-Jáquez
Affiliations
María Guadalupe Quezada-Aldaco
Department of Chemical and Biochemical Engineering, National Technological Institute of Mexico (TecNM)–Durango Institute of Technology (ITD), Blvd. Felipe Pescador 1830, Nueva Vizcaya, Durango 34080, Mexico
Efren Delgado
Food Science and Technology, Department of Family and Consumer Sciences, New Mexico State University, P.O. Box 30001, Las Cruces, NM 88003-8001, USA
David Enrique Zazueta-Álvarez
Ingeniería en Tecnología Ambiental, Universidad Politécnica de Durango, Carretera Durango-México Km 9.5, Durango 34300, Mexico
Víctor Jesús Martínez-Gómez
Department of Chemical and Biochemical Engineering, National Technological Institute of Mexico (TecNM)–Durango Institute of Technology (ITD), Blvd. Felipe Pescador 1830, Nueva Vizcaya, Durango 34080, Mexico
Hiram Medrano-Roldán
Department of Chemical and Biochemical Engineering, National Technological Institute of Mexico (TecNM)–Durango Institute of Technology (ITD), Blvd. Felipe Pescador 1830, Nueva Vizcaya, Durango 34080, Mexico
Perla Guadalupe Vázquez-Ortega
Department of Chemical and Biochemical Engineering, National Technological Institute of Mexico (TecNM)–Durango Institute of Technology (ITD), Blvd. Felipe Pescador 1830, Nueva Vizcaya, Durango 34080, Mexico
Felipe Samuel Hernández-Rodarte
Department of Chemical and Biochemical Engineering, National Technological Institute of Mexico (TecNM)–Durango Institute of Technology (ITD), Blvd. Felipe Pescador 1830, Nueva Vizcaya, Durango 34080, Mexico
Damián Reyes-Jáquez
Department of Chemical and Biochemical Engineering, National Technological Institute of Mexico (TecNM)–Durango Institute of Technology (ITD), Blvd. Felipe Pescador 1830, Nueva Vizcaya, Durango 34080, Mexico
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.
