Abstract

VARGAS-RUBIO, Karen Isela; MEDRANO-ROLDAN, Hiram  and  REYES-JAQUEZ, Damián. Molecular dynamics simulation of a nanocluster obtained from the mining industry. Acta univ [online]. 2021, vol.31, e3010.  Epub Feb 16, 2022. ISSN 2007-9621.  https://doi.org/10.15174/au.2021.3010.

A dynamic molecular simulation is a straightforward and logical research tool governed by Newton’s movement equations. In this case, it is part of a new research line that explores the molecular interactions of a concentrate obtained from the mining industry (nanocluster). Mineragraphic and mineralogic analyses were performed, and 26 crystalline species were obtained and modeled, being chalcopyrite, pyrite, Cd-sulphide, quarts, and calcite the most representative structures due to their content. A geometry optimization applying the Quasi-Newton BFGS method was performed through the Materials Studio software version 8.0, obtaining the crystalline nanostructures. Finally, 95% of the structures were optimized, and more than 50% of these were validated based on X-ray diffraction (XRD) studies. Crystals that have not been validated have a different molecular weight and a different chemical composition and structure, affecting their crystallinity and X-ray diffraction patterns.

Keywords : Dynamic molecular simulation; crystal nanostructure; geometry optimization.

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