Molecular dynamics of mineral nanocrystal structures. Geometric optimization through simulation

      Аннотация: Due to the economic importance of mineral extraction, it is imperative to carry out exploratory research to know in greater detail the molecular interactions of concentrates obtained from the mining industry in order to achieve a better understanding of them and thus optimize their extraction. From mineralogical and mineragraphic analyses, molecular dynamic simulation was used to model the main crystalline species found. Afterwards, geometric optimizations of each species were carried out by means of the Quasi-Newton BFGS method using the Materials Studio v8.0 software and finally, they were validated based on X-ray diffraction studies.

Ключевые слова: Simulation, Molecular Dynamics, structure, mineral nanocrystals, Geometrical optimization