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The European High Performance Computing Joint Undertaking (EuroHPC JU)

CoDiSuPoCo – Computational Discovery of Sustainable Polymers for Cosmetics

Awarded Resources (in core hours)
MeluXina GPU
System Partition
8 March 2023 - 7 March 2024
Allocation Period

Polymers are ubiquitous in our society thanks to their relative ease of synthesis from petroleum-derived intermediates. Indeed, synthetic polymers can be formulated into diverse materials, have shown extreme durability, and can be manufactured at low cost. However, due to environmental concerns, replacing fossil fuel-based plastics with bio-based plastics has emerged as a promising mitigation strategy for reducing greenhouse gases emissions.

Moreover, there is an important drive toward sustainable polymers, namely materials derived from renewable, recycled, or other lower-carbon feedstocks.

Since replacing established polymers with more sustainable solutions via experimental approaches has become too slow, costly and inefficient, the computational route has emerged as an attractive alternative.

Indeed, computational chemistry has the potential to accelerate the transition towards a greener and more circular economy, as it allows to study more chemicals in less time, provides deep atomistic insights, reduces laboratory-generated waste, and reduces the risk of R&D.

Following these ideas, this proposal will use the requested computing time to assess novel polymers and polymer blends for their potential use in the cosmetics industry.