日本: 2023年7月10日（月）16:00 – 17:00 (日本時間)
EU: 2023年7月10日（月）9:00 – 10:00 (ドイツ時間)
Zoom ウェビナー (英語)
In collaboration with the association Materials Valley, Preferred Computational Chemistry, Inc. (PFCC) will host a free webinar titled “Using AI to Search for Innovative Battery Materials“.
Exploring innovative materials at the atomic scale is today possible with Matlantis™, a cloud platform based on AI-powered interatomic potentials.
After an introduction to Matlantis™ by PFCC, Lieven Bekaert will present his latest research in rechargeable sodium metal batteries on investigating the reactivity of the Na3PS4 solid-state electrolyte with the sodium metal electrode.
To simulate the reactivity at the atomistic level, conventional techniques such as ab-initio molecular dynamics are very computationally expensive and have strong limitations on the size- and timescales of the simulations. The Matlantis™ atomistic simulator allowed to overcome these limitations and allowed to study interfacial reactions at an increased size and timescale.
Furthermore, the ability of Matlantis™ to predict approximated Bader atomic charges at every simulation timestep made it possible to elucidate electronic changes throughout the entire simulations, which would be impossible with conventional ab-initio techniques at this scale.
Thanks to these significant advances over conventional methods, it was possible to determine the stability of the solid-state electrolyte and its formed solid-electrolyte interphase (SEI) layer in a total trajectory analysis approach.
The webinar will be held via Zoom from 9:00 to 10:00 CEST on Monday 10 July 2023. Registration is free.
Who should attend:
- Computational scientists who are facing limitations of their current calculation/simulation approach
- Researchers who are interested in discovering game-changing new materials using computer simulation
- Anyone who is interested in knowing about what’s happening at the forefront of materials informatics
Lieven Bekaert 略歴
Lieven Bekaert is a final year PhD student from the Vrije Universiteit Brussel (VUB) who is currently based at the Nagoya Institute of Technology, as part of a collaboration between the two universities. His interests include applying computational chemistry techniques to the optimization of rechargeable lithium and sodium batteries and carbon dioxide reduction reaction (CO2RR) catalysis. He is also interested in developing data analysis methods which are based on accurate simulations to gain insights on the long-term behaviour. Alongside his research, he is interested in communicating the use of computational chemistry to aid in more efficient research and development, as well as seeing in which primarily experimental research areas computational chemistry can be newly introduced. the two universities.