CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications

Abstract

Much of the energy consumed in the world is derived directly or indirectly from the burning of carbon-based fossil fuels, which is also the ran material for an extensive chain of products. The burning of carbon-based fossil fuels is directly linked with the increasing concentration of CO2 in the atmosphere, which is one the sources that contribute to the global warning along with CH4. Therefore, to minimize future problems for our world, there are several actions world-wide to identify large-scaling solutions to reach net-zero CO2 moden society, i.e., energy transition towards a sustainable world. Several different initiatives have been investigated, namely, (i) carbon capture, utilization, and storage, (ii) increasing the electric energy production via renewable energy resources such as photovoltaics, wind, etc, (iii) development of alternative biofuels, which can replace carbon based fuels for specific applications, (iv) electrification of automobiles for transport, (v) development of alternative energy carriers, e.g., H2, NH3, etc, which can be used to transport energy from one place to another in the world, as well as fuels for several applications. Therefore, there are several research efforts world-wide to speed up the energy transition. The initial proposal for the first five years for the Computational Materials Science and Chemistry program at CINE was composed by 9 subprojects, which were re-organized into 5 subprojects in agreement with the FAPESP-Shell selection committee in 2018. Several scientific progresses were made along those 5 subprojects, which were reported in more than 100 publications in high quality journals, several Master and PhD students concluded their courses, several postdocs concluded their projects, scientific dissemination for the general public to increase awareness on the important of the energy transition towards a net-zero CO2 world. Specific and detailed information are summarized within the 4 scientific reports, which were approved by FAPESP. The CINE scientific activities were repurposed for the second phase (2023-2028), which implied in changes within the computational program. For example, we changed the project name to Computational Materials Design based on Atomistic Simulations, Meso-scale, Multi-physics, and Artificial Intelligence for Energy Applications (abbreviated by CMD), which is separated into two sub-programs, namely, (i) atomistic chemistry, meso-scale, multi-physics, and (ii) artificial intelligence, i.e., the new program has the aim to combine atomistic chemistry and artificial intelligence to improve materials design. Beyond of that, two research topics were excluded from our previous program, namely, CH4 and CO2. The CMD program will be composed by 6 subprojects: 1. Energy Conversion Materials for Photovoltaic Applications -- Perovskites and Emerging Two-dimensional Materials. 2. Materials for Green Hydrogen Production via Electrolyzers - Single-atom, Nanoalloys, and Two-dimensional Catalysts. 3. Materials for Supercapacitors and Ion-batteries: From Electrolytes, Electrodes, Interfaces, and Devices Simulations. 4. Mesoscopic and Macroscopic Behavior of Materials in Energy Storage Devices - Electrode Fracture, Solid Electrolyte Interphase Growth Models, and Microstructures. 5. Material Design Based on Artificial Intelligence - Inverse Design, Active Learning, Machine Learning Force-fields, and Tools Developments. 6. Knowledge Discovery and Data-driven Diagnose in Devices - Language Models, Automatic Literature Classification, Health Monitoring in Wind and Energy Storage Devices. To develop all those projects, we will employ ab initio quantum-chemistry techniques, force-field molecular dynamics, meso-scale techniques, multiphysics, machine learning, data mining, natural language processing, etc. We expect to face several challenges ahead, which will be important establish new research lines within our team. (AU)