Molecular dynamics of mineral nanocrystal structures

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.