Content available in repository
Content available in repository
Organisation 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
Dive into the research topics where Materials Simulation & Modelling is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
Collaborations and top research areas from the last five years
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 and Science Education, Materials Simulation & Modelling - Doctoral Candidate
- Applied Physics and Science Education, Molecular Simulation & Modelling
Person: Prom. : doctoral candidate (PhD)
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Sofia Apergi
- Applied Physics and Science Education, Materials Simulation & Modelling - Former Doctoral Candidate
- Applied Physics and Science Education, Electronic Structure Materials
- Applied Physics and Science Education, Computational Materials Physics
- Applied Physics and Science Education, Center for Computational Energy Research - Former Doctoral Candidate
Person: Prom. : doctoral candidate (PhD), Prom. : doctoral candidate (PhD)
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Behnaz Bagheri
- Applied Physics and Science Education, Elementary Processes in Gas Discharges - Assistant Professor
- Applied Physics and Science Education, Materials Simulation & Modelling - Assistant Professor
- Applied Physics and Science Education, Computational plasma-(bio)materials
- ICMS Affiliated member - Assistant Professor
Person: UD : Assistant Professor
Research output
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Accelerated formation of iodine vacancies in CH3NH3PbI3 perovskites: The impact of oxygen and charges
Li, Q., Gaastra-Nedea, S., Smeulders, D. & Tao, S., Apr 2023, In: EcoMat. 5, 4, 10 p., e12320.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile10 Downloads (Pure) -
Adsorption of Carbon Dioxide in Non-Löwenstein Zeolites
Romero-Marimon, P., Gutiérrez-Sevillano, J. J. & Calero, S., 11 Jul 2023, In: Chemistry of Materials. 35, 13, p. 5222-5231 10 p.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile1 Downloads (Pure) -
Ammonia and water in zeolites: Effect of aluminum distribution on the heat of adsorption
Zhakisheva, B., Gutiérrez-Sevillano, J. J. & Calero, S., 1 Feb 2023, In: Separation and Purification Technology. 306, 9 p., 122564.Research output: Contribution to journal › Article › Academic › peer-review
Open AccessFile3 Citations (Scopus)25 Downloads (Pure)
Datasets
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CCDC 2097730: Experimental Crystal Structure Determination
Perfecto-Irigaray, M. (Contributor), Beobide, G. (Contributor), Pérez-Yáñez, S. (Contributor), da Silva, I. (Contributor), Velasco, L. F. (Contributor), Gutiérrez-Sevillano, J. J. (Contributor), Castillo, O. (Contributor), Calero, S. (Contributor) & Luque, A. (Contributor), Cambridge Crystallographic Data Centre, 20 Jul 2021
DOI: 10.5517/ccdc.csd.cc28dvq8
Dataset
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Ordered_Nanoporous_Metals_SI.zip from Understanding the stability and structural properties of ordered nanoporous metals toward their rational synthesis
Ortiz-Roldan, J. M. (Creator), Balestra, S. R. G. (Creator), Bueno-Perez, R. (Creator), Calero, S. (Creator), Garcia-Perez, E. (Creator), Catlow, C. R. A. (Creator), Ruiz-Salvador, A. R. (Creator) & Hamad, S. (Creator), The Royal Society, 15 Sept 2022
DOI: 10.6084/m9.figshare.21118160
Dataset
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Supplementary material from "Understanding the stability and structural properties of ordered nanoporous metals toward their rational synthesis"
Ortiz-Roldan, J. M. (Creator), Balestra, S. R. G. (Creator), Bueno-Perez, R. (Creator), Calero, S. (Creator), Garcia-Perez, E. (Creator), Catlow, C. R. A. (Creator), Ruiz-Salvador, A. R. (Creator) & Hamad, S. (Creator), The Royal Society, 15 Sept 2022
DOI: 10.6084/m9.figshare.c.6198515, https://rs.figshare.com/collections/Supplementary_material_from_Understanding_the_stability_and_structural_properties_of_ordered_nanoporous_metals_toward_their_rational_synthesis_/6198515
Dataset
Prizes
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Best Poster Award
Pols, Mike (Recipient), 2021
Prize: Other › Career, activity or publication related prizes (lifetime, best paper, poster etc.) › Scientific
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Erasmus Mundus Scholarship
Zhakisheva, Botagoz (Recipient), 31 May 2018
Prize: Other › Scholarships › Scientific
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HPC SYSTEMs Inc. Poster Award
Pols, Mike (Recipient), 2023
Prize: Other › Career, activity or publication related prizes (lifetime, best paper, poster etc.) › Scientific
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: Why Perovskite Solar Cells Tend to Segregate Under the Influence of Light
Peter A. Bobbert, Zehua Chen, Shuxia Tao & Geert H.L.A. Brocks
11/05/21 → 12/05/21
2 items of Media coverage
Press/Media: Expert Comment
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Why perovskite solar cells tend to segregate under influence of light
Peter A. Bobbert, Zehua Chen, Shuxia Tao & Geert H.L.A. Brocks
11/05/21
1 item of Media coverage
Press/Media: Expert Comment
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Why perovskite solar cells tend to segregate under the influence of light
Peter A. Bobbert, Zehua Chen, Shuxia Tao & Geert H.L.A. Brocks
11/05/21
1 item 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 -
Dynamic Surface Processes in Cobalt-Based Fischer-Tropsch Synthesis
Author: Bouwman, J., 25 Aug 2021Supervisor: Hensen, E. J. M. (Supervisor 1), Filot, I. A. W. (Supervisor 2), Tao, S. (Supervisor 2) & van Etten, M. P. C. (Supervisor 2)
Student thesis: Master
File -
Green hydrogen development: a systemic and experimental perspective
Author: Laarhoven, M. J., 6 Jul 2023Supervisor: Kirkels, A. F. (Supervisor 1), de Coninck, H. C. (Supervisor 2), de Groot, M. T. (Supervisor 2), Creatore, M. (Supervisor 2) & Brocks, G. H. L. A. (Supervisor 2)
Student thesis: Master
File