This talk will present recent contributions on computational materials discovery, ranging from carbon neutralization to energy transition [1-2]. 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. Here, we focused on a multiscale approach, involving ab initio calculations, molecular dynamics, and machine learning for the development of new technologies on the i) discovery of low- modulus metallic alloys (Ti-Nb-Zr) for biomedical implants, which have also been designed and tested by finite element methods, ii) in the processes for conversion of CO2 and its geochemical capture through mineralization and clays, iii) gas separation, such as membranes, aiming at reducing CO2 emissions and flue gas separation [1-2]. The fluid-material interactive design is also enhanced through perceptual experiences with interactive visualization techniques in virtual reality to design new materials and processes at multiple scales. The newly USP-DIGITAL lab facilities on interactive materials design available at IFUSP for the community will be presented.

Acknowledgments: FAPESP, CNPq, and RCGI.

[1] Miranda et al., JACS 143 4268 (2021)

[2] Miranda et al., The Journal of Physical Chemistry C 124, 26222 (2020)