Computational materials discovery towards a sustainable world

10/05/2021 - 16:30 até 18:00
Prof. Dr. Caetano Rodrigues Miranda
Departamento de Física dos Materiais e Mecânica, Instituto de Física, USP

This talk will present recent contributions on computational materials discovery, ranging from carbon neutralization to biomedical applications [1-3]. Here, we have been inspired by the Sustainable Development Goals (SDGs) by the United Nations and the social role of Physics and Materials Science in developing technologies for a sustainable world. We apply a combination of data analytics and multiscale materials modeling to accelerate the materials discovery process and unveil the molecular mechanisms behind catalytic processes. At first, we introduce an atom to device proof-of-concept by integrating materials modeling using machine learning and first-principles calculations. We present the discovery of low-modulus metallic alloys (Ti-Nb-Zr) for biomedical implants, which have also been designed and tested by finite element methods. We also focused on a multiscale approach involving molecular modeling to develop new technologies for catalysts for direct conversion of CO2 to chemicals and fuel for carbon utilization and geochemical processes of CO2 capture through mineralization and clays. These case studies demonstrate the potential of the combined data analytics and molecular modeling techniques and introduce a design perspective on computational catalysis and materials discovery.

[1] Miranda et al., Journal of the American Chemical Society 143 4268 (2021)
[2] Miranda et al., The Journal of Physical Chemistry C 124, 26222 (2020)
[3] Miranda et al., ACS Applied Materials & Interfaces, 12, 56850 (2020)

Link para o seminário online (plataforma ZOOM):

Senha de acesso: 215283

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Havendo dúvidas, por favor, entre em contato com o Prof. Dr. Alexandre Levine:

Desenvolvido por IFUSP