Tag: QuATOMs
Today we had the MSc presentations of the master Materiomics. The culmination of two year of hard study and intens research activities resulting in a final master thesis paper. This year the QuATOMs group hosted two MSc students: Brent Motmans and Eleonora Thomas. Brent Motmans performed his research in a collaboration between the QuATOMs and DESINe groups, and investigated the application of small data machine learning for the prediction of the particle size of Cu nanoparticles. His study shows that even with a dataset of less than 20 samples a reasonable 6 feature model can be created. As in previous research, he found that standard hyperparameter tuning fails, but human intervention can resolve this issue. Eleonora Thomas on the other hand introduced Machine Learned Interatomic Potentials (MLIPs) into the group. By investigating different in literature available MLIPs, she pinpointed strengths and weaknesses of the different models, as well as the technical needs for persuing such research further in our group. As collatoral, she was able to generate a model for H diffusion in diamond, with an MAE for the total energy of <10meV/atom, competing with models like google deep-mind’s GNoME.
While working on their MSc thesis, Brent and Eleonora also applied for fellowship funding for a PhD position, and we are happy to announce both Brent and Eleonora won their grant, and will be starting in the QuATOMs group as new PhD students comming academic year. Eleonora Thomas will be working on the modelling of Lignin solvation, while Brent will work in a collaboration with the HyMAD group on the modeling of hybrid perovskites.
Permanent link to this article: https://dannyvanpoucke.be/msc-materiomics-defences-new-quatoms-members/
Since the first of January 2025, the QuATOMs group has been strengthened with a new member: Minh-Thu Bui.
She is an expert in polymer chemistry, with a MSc in Polymers for advanced Technologies from the university of Grénoble. The coming four years she will be working on the QuantumLignin project. In this project, she’ll investigate the structure-property relations of lignin building blocks, with the aim of creating an additive model suitable for predicting the properties of mixed lignin samples. With her life motto: “Don’t wait for the perfect moment. Take the moment and make it perfect.” I’m sure we can expect great things to happen in the theoretical lignin field, the coming years.
Welcome to the QuATOMs team, we look forward to your enthusiasm and the intuition you bring to the team.
Permanent link to this article: https://dannyvanpoucke.be/new-quatoms-group-member-minh-thu-bui/
| Authors: |
Emerick Y. Guillaume, Danny E. P. Vanpoucke, Rozita Rouzbahani, Luna Pratali Maffei, Matteo Pelucchi, Yoann Olivier, Luc Henrard, & Ken Haenen |
| Journal: |
Carbon 222, 118949 (2024) |
| doi: |
10.1016/j.carbon.2024.118949 |
| IF(2022): |
10.9 |
| export: |
bibtex |
| pdf: |
<Carbon> |
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| Graphical Abstract: (left) Ball-and-stick representation of aH adsorption/desorption reaction mediated through a H radical. (right) Monte Carlo estimates of the H coverage of the diamond surface at different temperatures based on quantum mechanically determined reaction barriers and reaction rates. |
Hydrogen radical attacks and subsequent hydrogen migrations are considered to play an important role in the atomic-scale mechanisms of diamond chemical vapour deposition growth. We perform a comprehensive analysis of the reactions involving H-radical and vacancies on H-passivated diamond surfaces exposed to hydrogen radical-rich atmosphere. By means of first principles calculations—density functional theory and climbing image nudged elastic band method—transition states related to these mechanisms are identified and characterised. In addition, accurate reaction rates are computed using variational transition state theory. Together, these methods provide—for a broad range of temperatures and hydrogen radical concentrations—a picture of the relative likelihood of the migration or radical attack processes, along with a statistical description of the hydrogen coverage fraction of the (100) H-passivated surface, refining earlier results via a more thorough analysis of the processes at stake. Additionally, the migration of H-vacancy is shown to be anisotropic, and occurring preferentially across the dimer rows of the reconstructed surface. The approach used in this work can be generalised to other crystallographic orientations of diamond surfaces or other semiconductors.
Permanent link to this article: https://dannyvanpoucke.be/2024-paper-hadsorption-emerick-en/
Since the first of January 2025, the