Success Story: Computational and experimental science go together to – literally – reveal snapshots of the formation and growth of 2D polymers with unprecedent resolution

NCC presenting the success story

The Portuguese National Competence Center (NCC) in EuroCC is coordinated by the Portuguese national funding agency for science, research and technology (FCT) and integrates several entities that through the NCC provide their expertise and capabilities to support the HPC adoption and usage in the country.

Technical/scientific Challenge:

Polymers have acquired a really important role in human life. There are uncountable products that depend on them, such as plastic lenses in glasses or clothing made from synthetic fibres and they can even be used in advanced electronic applications (directly linked to 2D polymers). However, the process of how these are exactly formed has some gaps and could use clarification. Therefore, fully understand how they’re made is useful to boost the size and structural quality of these materials.

Scientific impact of this result/solution:

Using complex computational models developed at the University of Aveiro, they registered the coexistence of several growth mechanisms that, if controlled, allow the formation of polymeric sheets of great quality and dimensions. The findings ended up being reported in the journal Nature.

For more information, see G Zhan et al. Nature 2022, DOI: 10.1038/s41586-022-04409-6 .

Partners involved in the success story:

This project brought together experts from Belgium, Spain and Portugal. A team from the belgian
university KU Leuven, POLYMAT, integrated in the University of the Basque Country, in Spain, were
supported by the computer models of CICECO, a unit of University of Aveiro and got some help from
University of Coimbra too – both in Portugal – in order to explore the mechanisms that lead to the
formation of 2D polymers.

Solution:

Through scanning tunnelling microscopy, an advanced type of non-optical microscopy, researchers were able to follow in real-time the process of birth and growth of 2D polymers on a solid support immersed in a reactive solution. They used computer models and the Navigator Cluster, operating at University of Coimbra, to perform massive quantum calculations – nearly 16k atoms had to be performed – to get the validation and support of the findings.

Benefits for further research:

This research brought new lights about the formation and growth of 2D polymers and that means that there’s a way to improve their quality and size and, therefore, the quality of the materials that result from them.