Computational Chemistry Supported Investigation of Sustainable Organic Coatings

The main objective of this project is to computationally design sustainable organic coated steel (OCS) products with tailored functional properties that meet operational performance while addressing environmental and social concerns. Global challenges associated with resource scarcity, climate change, overpopulation and overconsumption have resulted in recent global and regional initiatives such as the United Nation's 2030 Agenda with the sustainable development goals (SDG) and the European Green Deal. Such initiatives, in parallel with social concerns, have highlighted the importance of driving sustainability across most of the sectors of our society. Aligning with these ambitions of achieving climate neutrality by 2050, implementing circular economy principles, reducing waste, and increasing materials efficiency and resiliency, the steel industry must make pioneering changes towards new product and process developments for all its upstream and downstream value chain operations. This project will provide a computational design framework to assist the development of sustainable OCS materials, with a focus on molecular reactivity, electronic and mechanical properties, in connection to materials' flexibility, corrosion, and stability under UV light.