Group leader: Dr. Emilia Olsson
Materials Theory and Modeling
Group Activities & News
MMD grant
Dr Emilia Olsson has together with Dr Sonja Pullen and Dr Bettina Baumgartner from the Van’t Hoff Institute for Molecular Sciences received a Molecular and Materials Design (MMD) Technology Hub grant for their project entitled Optimizing Porous Thin Films for Enhanced Charge Transfer in Solar Energy Conversion Applications. With this collaborative grant, we will build an integrated computational and synthetic design framework for thin film metal organic frameworks for use in solar energy conversion applications. As part of the project, an 18-month postdoc position is available (see more details here).
To see the other awarded projects and for more information, please see the Institute of Physics website.
CECAM Workshop 2024
Emilia Olsson gave an invited talk titled “Towards heterogeneous interface modelling” at Centre Européen de Calcul Atomique et Moléculaire (CECAM) in Lausanne, Switzerland as part of the Electrochemical Interfaces in Energy Storage: Advances in Simulations, Methods and Models Flagship workshop.
Special Symposium on Sustainable Materials Research
Wednesday 1st May we organised a special ARCNL colloquium on sustainable materials research, with invited speakers from the United Kingdom. Dr Heather Au from Imperial College London gave a talk on Carbon Fibre Hosts for Sustainable Lithium-Sulfur Battery Electrodes, and Dr Maria Crespo from Queen Mary University of London presented her work on sodium-ion batteries and taking her research from materials development to operando characterisation. The day was then wrapped with research discussions, exploring how we can combine materials synthesis, device application, and materials modelling in an intelligent materials design framework for making technologies more sustainable from the atomic scale up.
Start of two new BSc students
On the 2nd of April we welcomed two new BSc students from University of Amsterdam to the Materials Theory and Modelling group. Christian Mirone and Gijs Koper are both investigating the materials properties of complex borides, going from 2D to 3D.
Successful BSc thesis defence from Wessel Beumer
Wessel Beumer has successfully defended his BSc thesis where he developed a new method to generate interface structures. Wessel joined the group in January 2024 and spent 10 weeks developing a Rust based Python library named Crystacean based on the Restricted Random Structure Search interface modelling methodology developed by the group. We wish Wessel all the best in his future endeavors and look forward to the future work coming out of this thesis together!
You can read Wessel’s thesis here.
Successful BSc Thesis Defense from Amy Oppong!
Amy Oppong has successfully defended her BSc thesis on the effects of tensile and compressive strain in complex oxide materials. Amy joined the group in November 2023 as the final part of her BSc programme at UvA/VU, and has spent 10 weeks investigating how we can use stress and strain to alter ionic conductivity in complex oxides. We wish Amy all the best in her future endeavors!
MATSUS Fall 2023
Group leader Emilia Olsson gave an invited talk on her work on functional complex carbon materials at the Materials for Sustainable Development conference in Torremolinos (Spain) on the 20th October 2023.
IUPAC|Chains 2023
The group gave two contributions to the IUPAC|Chains conference in the Hague at the end of August. PhD student Johanna Nemec presented a poster on how to apply machine learning to amorphous materials and group leader Emilia Olsson gave an invited talk on Tuning the properties of complex oxides – from bulk to interface.
From Minerals to Materials: Experimental and Computational Chemistry Approaches
Emilia Olsson gave an invited talk at University College London on the 27th June 2023 at the From Minerals2Materials conference on “Materials Design – from fuel cells to semiconductors”.
Two poster presentations at NWO Physics
NWO Physics is the largest physics conference in the Netherlands and was organised 3-5 April 2023. Materials Theory and Modeling PhD students Barsha Bhattacharjee and Johanna Nemec both presented posters of their PhD work in the Materials Physics session on the 4th April. Barsha presented a poster on tuning of mechanical properties of transition metal nitrides, and Johanna on the exploration of different atomic-scale modelling methods on silica structures.
Computational Materials Design Focus Session
We organised a focus session on Computational Materials Design at NWO Physics 2023 in Veldhoven. Computational materials design is a vital tool in materials physics research and is of ever growing importance. Combining state of the art computational materials modeling and characterization, with experimental testing and validation allows for new materials to be designed for specific applications. Directly probing and predicting the correlation between the atomic scale structure and a material’s properties gives us powerful tools with which to design next generation technologies, advancing our society. Computational materials design is typically an interplay between, physics, chemistry, biology, engineering, and materials science where the understanding of the underlying physical processes are becoming increasingly important to accurately predict and understand material properties and behavior. In this focus session, we brought together the Dutch computational materials modelling community focusing on density functional theory (DFT), molecular dynamics (MD), and multiscale modelling with talks on Taming the defects in halide perovskites: insights from multiscale simulations by Shuxia Tao from TU/e, In silico defect engineering to facilitate the design of functional materials by Jonathon Cottom from Leiden University, Modelling of Complex Energy Materials with Machine Learning by Nong Artrith from Utrecht University, and Multiscale materials design and modelling for electrochemical energy devices by Qiong Cai from the University of Surrey.
