Molecular dynamics simulation of a nanocluster obtained from the mining industry
Abstract 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.
| Main Authors: | , , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Universidad de Guanajuato, Dirección de Investigación y Posgrado
2021
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| Online Access: | http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S0188-62662021000100114 |
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