Professor Wacław Kuś has been awarded a Computing Grant with access to the fastest supercomputer in Europe – LUMI – as part of the CYFRONET Academic Computer Centre competition. The LUMI (Large Unified Modern Infrastructure) supercomputer is located at the CSC data centre in Kajaani, Finland, and has a theoretical computing power of 552 PetaFlop/s (552 *1015 floating point operations per second).
The aim of the work entitled “2D Materials mechanical properties optimization” is to verify the algorithm for the optimization of two – dimensional structures on the atomic scale. Optimization of nanostructures is particularly important in attempts to create gradient materials with changing mechanical properties obtained as a result of nanosheet modification by introducing voids o r different material phases. Performing calculations with the use of Molecular Dynamics and the need to solve many problems makes it necessary to apply parallel calculations with the use of thousands of cores. The use of supercomputer is the only way to obtain new results for relatively large nanostructures. It is expected to optimize nanosheets made of two – dimensional materials such as Molybdenum Disulfide, Silicene and Germanene. The work will result in new two – dimensional materials with the required material properties. There will also be a description of the methodology for performing calculations with hierarchical parallelization of nanostructure optimization.
– Information on the outcome of the award competition – link
– Information about the LUMI supercomputer – link
– Selected previous scientific publications on this topic:
- Quantum-inspired evolutionary optimization of SLMoS2 two-phase structures. Kuś W., Mrozek A., Computer Methods in Materials Science, 22(2), 67-78, 2022. https://doi.org/10.7494/cmms.2022.2.0777
- Multiscale Modelling and Optimisation of Materials and Structures, T. Burczyński, M. Pietrzyk, W. Kuś, Ł. Madej, A. Mrozek, Ł. Rauch, Wiley, 2022, ISBN: 978-1-119-97592-2, ISBN: 978-1-118-53645-2 (ebook)
- Optimization of monolayer MoS2 with prescribed mechanical properties, W. Kuś, M. J. Akhter, T. Burczyński, Materials, 2022, vol. 15, nr 8, s.1-9, 2812. DOI:10.3390/ma15082812
- Mechanical Properties of Monolayer MoS2 with Randomly Distributed Defects, M. J. Akhter, W. Kuś, A. Mrozek, T. Burczyński, Materials, 13(6), 1307, 2020, https://doi.org/10.3390/ma13061307
- Anisotropic-Cyclicgraphene: A New Two-Dimensional Semiconducting Carbon Allotrope. M. Maździarz, A. Mrozek, W. Kuś, T. Burczyński, Materials, 11(3), 432, 2018, doi:10.3390/ma11030432
