Research output per year
Research output per year
Organization profile
Introduction / mission
We use simulation to design multifunctional materials and optimize processes related to renewables and energy efficiency
Highlighted phrase
INVENTING MATERIALS TO MEET TODAY'S ENERGY AND ENVIRONMENTAL CHALLENGES
Organisational profile
The Materials Simulation & Modelling Group (MSM) in the Department of Applied Physics uses high-performance computers to simulate materials that potentially revolutionize renewable energy and green technology. We develop and apply both quantum and classical methods, together covering a comprehensive multiscale approach to studying materials and complex molecules from the atomistic scale to the nanoscale. Systems we currently focusing on include, but are not limited to, porous materials, novel semiconductors and hybrid nanomaterials. These are exciting materials that have a lot to offer. However, to establish unique relations between chemical composition, physical properties and their functionalities in the final application is still a chimera. Our motivation is to use theoretical analysis and computer modelling to “invent” materials that meet the current energy and environmental challenges of our society.
UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. Our work contributes towards the following SDG(s):
Fingerprint
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Network
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Profiles
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Esteban Acuna Yeomans
- Applied Physics, Materials Simulation & Modelling - Doctoral Candidate
- Applied Physics, Molecular Simulation & Modelling
Person: Prom. : doctoral candidate (PhD)
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Sofia Apergi
- Applied Physics, Materials Simulation & Modelling - Doctoral Candidate
- Applied Physics, Electronic Structure Materials
- Applied Physics, Computational Materials Physics
- Applied Physics, Center for Computational Energy Research - Doctoral Candidate
Person: Prom. : doctoral candidate (PhD)
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Geert H.L.A. Brocks
- Applied Physics, Materials Simulation & Modelling - Full Professor
- Applied Physics, Electronic Structure Materials - Full Professor
- Applied Physics, Center for Computational Energy Research - Full Professor
- EIRES Chemistry for Sustainable Energy Systems - Full Professor
Person: HGL : Professor, HGL : Professor
Research output
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Adsorption of Linear Alcohols in Amorphous Activated Carbons: Implications for Energy Storage Applications
Madero-Castro, R. M., Vicent-Luna, J. M., Peng, X. & Calero, S., 23 May 2022, In: ACS Sustainable Chemistry and Engineering. 10, 20, p. 6509-6520 12 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile2 Downloads (Pure) -
A ReaxFF Molecular Dynamics Study of Hydrogen Diffusion in Ruthenium-The Role of Grain Boundaries
Onwudinanti, C., Pols, M., Brocks, G., Koelman, V., van Duin, A. C. T., Morgan, T. & Tao, S., 7 Apr 2022, In: Journal of Physical Chemistry C. 126, 13, p. 5950–5959 10 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile7 Downloads (Pure) -
Challenges of modeling nanostructured materials for photocatalytic water splitting
Samanta, B., Morales-García, Á., Illas, F., Goga, N., Anta, J. A., Calero, S., Bieberle-Hütter, A., Libisch, F., Muñoz-García, A. B., Pavone, M. & Caspary Toroker, M., 7 May 2022, In: Chemical Society Reviews. 51, 9, p. 3794-3818 25 p.Research output: Contribution to journal › Review article › Academic › peer-review
Open AccessFile
Datasets
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CCDC 2097733: Experimental Crystal Structure Determination
Perfecto-Irigaray, M. (Contributor), Beobide, G. (Contributor), Pérez-Yáñez, S. (Contributor), Luque, A. (Contributor), Calero, S. (Contributor), da Silva, I. (Contributor), Velasco, L. F. (Contributor), Gutiérrez-Sevillano, J. J. (Contributor) & Castillo, O. (Contributor), Cambridge Crystallographic Data Centre, 21 Jul 2021
DOI: 10.5517/ccdc.csd.cc28dvtc
Dataset
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CCDC 2097728: Experimental Crystal Structure Determination
Calero, S. (Contributor), Luque, A. (Contributor), Pérez-Yáñez, S. (Contributor), Beobide, G. (Contributor), Gutiérrez-Sevillano, J. J. (Contributor), da Silva, I. (Contributor), Perfecto-Irigaray, M. (Contributor), Velasco, L. F. (Contributor) & Castillo, O. (Contributor), Cambridge Crystallographic Data Centre, 20 Jul 2021
DOI: 10.5517/ccdc.csd.cc28dvn6
Dataset
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Sample simulation files for 'New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves'
Polat, H. M. (Creator), Salehi, H. S. (Contributor), Hens, R. (Creator), Wasik, D. O. (Creator), Rahbari, A. (Creator), De Meyer, F. (Contributor), Houriez, C. (Creator), Coquelet, C. (Creator), Calero, S. (Creator), Dubbeldam, D. (Creator), Moultos, O. A. (Creator) & Vlugt, T. J. H. (Creator), 4TU.Centre for Research Data, 12 May 2022
DOI: 10.4121/19738834
Dataset
Prizes
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Erasmus Mundus Scholarship
Zhakisheva, Botagoz (Recipient), 31 May 2018
Prize: Other › Scholarships › Scientific
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Activities
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Applied Computational Sciences Conference, ACOS 2021
Dominika O. Wasik (Participant)
3 Nov 2021Activity: Participating in or organising an event types › Conference › Scientific
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Probing the Chemical Instability of the Perovskite/MoO3 Interface via Precursor Studies
Sofia Apergi (Speaker)
May 2021Activity: Talk or presentation types › Contributed talk › Scientific
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APS March Meeting 2021
Dominika O. Wasik (Chair)
15 Mar 2021 → 19 Mar 2021Activity: Participating in or organising an event types › Conference › Scientific
Press / Media
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Eindhoven University of Technology: Stable Solar Cells From Perovskite
14/10/21
1 item of Media coverage
Press/Media: Expert Comment
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Design of Porous Crystals for Applications in Energy & Chemical Industry EIRES Lunch lecture
15/09/21
1 item of Media coverage
Press/Media: Expert Comment
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Eindhoven University of Technology: Why Perovskite Solar Cells Tend to Segregate Under the Influence of Light
Peter A. Bobbert, Geert H.L.A. Brocks, Zehua Chen & Shuxia Tao
11/05/21 → 12/05/21
2 items of Media coverage
Press/Media: Expert Comment
Student theses
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A reactive force field for large scale simulations of metal halide perovskites
Author: Pols, M. C. W. M., Mar 2021Supervisor: Tao, S. (Supervisor 1) & Filot, I. A. W. (Supervisor 2)
Student thesis: Master
File -
Ion conducting polymers for enzymatic fuel cells application: structure and stability investigations
Author: Zhakisheva, B., Sep 2020Student thesis: Master
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KMC modelling of light induced halide segregation in perovskite solar cells
Author: van Belois, A., 14 Jun 2021Supervisor: Bobbert, P. A. (Supervisor 1), Tao, S. (Supervisor 2), Baumeier, B. (Supervisor 2), Chen, Z. (Supervisor 2) & Gerritsen, R. H. J. (Supervisor 2)
Student thesis: Bachelor
File