Open AccessMolecular dynamics simulation of a nanocluster obtained from the mining industry
Author(s) -
Karen Isela Vargas Rubio,
Hiram Medrano Roldán,
Damián Reyes-Jáquez
Publication year - 2021
Publication title -
acta universitaria
Language(s) - English
Resource type - Journals
eISSN - 2007-9621
pISSN - 0188-6266
DOI - 10.15174/au.2021.3010
Subject(s) - molecular dynamics , crystallinity , diffraction , broyden–fletcher–goldfarb–shanno algorithm , materials science , computer science , calcite , crystallography , biological system , chemistry , mineralogy , physics , computational chemistry , asynchronous communication , optics , computer network , biology
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.