Molecular dynamics of mineral nanocrystal structures - Geometric optimization through simulation

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.

About the author

Sarahí Cepeda Gaucín a obtenu son diplôme d'ingénieur en technologie environnementale à l'université polytechnique de Durango. Karen Isela a obtenu son Master of Science en ingénierie biochimique à l'Instituto Tecnológico de Durango, où Damián Reyes Jáquez et Hiram Medrano Roldán ont dirigé ces recherches et sont professeurs.

Product details

• Authors: Damián Reyes Jáquez
• Publisher: Our Knowledge Publishing
• Languages: English
• Product format: Paperback / Softback
• Released: 31.10.2022
• EAN: 9786205224991
• ISBN: 9786205224991
• No. of pages: 52
• Subject: Natural sciences, medicine, IT, technology > Biology > Biochemistry, biophysics