Molecular dynamics simulation of a nanocluster obtained from the mining industry
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| Natura: | Artículo científico |
| Lingua: | en |
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Universidad de Guanajuato
2021
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| _version_ | 1876486746352386048 |
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| author | Karen Isela Vargas-Rubio |
| author_facet | Karen Isela Vargas-Rubio |
| contents | Molecular dynamics simulation of a nanocluster obtained from the mining industry Karen Isela Vargas-Rubio Hiram Medrano-Roldán Damián Reyes-Jáquez Multidisciplinarias (Ciencias Sociales) crystal nanostructure geometry optimization Dynamic molecular simulation 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. 2021 artículo científico 0188-6266 https://www.redalyc.org/articulo.oa?id=41669727050 https://www.redalyc.org/journal/416/41669727050/ https://www.redalyc.org/journal/416/41669727050/html/ https://www.redalyc.org/journal/416/41669727050/41669727050.epub https://www.redalyc.org/journal/416/41669727050/movil 10.15174/au.2021.3010 en http://www.redalyc.org/revista.oa?id=416 Acta Universitaria application/pdf Universidad de Guanajuato Acta Universitaria (México) Vol.31 |
| format | Artículo científico |
| id | redalyc_41669727050 |
| institution | Redalyc |
| language | en |
| publishDate | 2021 |
| publisher | Universidad de Guanajuato |
| spellingShingle | Molecular dynamics simulation of a nanocluster obtained from the mining industry Karen Isela Vargas-Rubio Multidisciplinarias (Ciencias Sociales) crystal nanostructure geometry optimization Dynamic molecular simulation Molecular dynamics simulation of a nanocluster obtained from the mining industry Karen Isela Vargas-Rubio Hiram Medrano-Roldán Damián Reyes-Jáquez Multidisciplinarias (Ciencias Sociales) crystal nanostructure geometry optimization Dynamic molecular simulation 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. 2021 artículo científico 0188-6266 https://www.redalyc.org/articulo.oa?id=41669727050 https://www.redalyc.org/journal/416/41669727050/ https://www.redalyc.org/journal/416/41669727050/html/ https://www.redalyc.org/journal/416/41669727050/41669727050.epub https://www.redalyc.org/journal/416/41669727050/movil 10.15174/au.2021.3010 en http://www.redalyc.org/revista.oa?id=416 Acta Universitaria application/pdf Universidad de Guanajuato Acta Universitaria (México) Vol.31 |
| title | Molecular dynamics simulation of a nanocluster obtained from the mining industry |
| topic | Multidisciplinarias (Ciencias Sociales) crystal nanostructure geometry optimization Dynamic molecular simulation |
| url | https://www.redalyc.org/articulo.oa?id=41669727050 https://www.redalyc.org/journal/416/41669727050/ https://www.redalyc.org/journal/416/41669727050/html/ https://www.redalyc.org/journal/416/41669727050/41669727050.epub https://www.redalyc.org/journal/416/41669727050/movil |