Computational Chemistry Supported Investigation of Sustainable Organic Coatings

该项目的主要目标是通过计算设计具有定制功能特性的可持续有机涂层钢（OCS）产品，以满足操作性能，同时解决环境和社会问题。与资源短缺、气候变化、人口过剩和过度消费相关的全球挑战导致了最近的全球和区域倡议，如联合国2030年可持续发展目标议程和欧洲绿色协议。这些倡议与社会关注相结合，突出了在我们社会的大多数部门推动可持续发展的重要性。为了实现到2050年实现气候中和的目标，实施循环经济原则，减少浪费，提高材料效率和弹性，钢铁行业必须在其所有上下游价值链运营的新产品和新工艺开发方面做出开创性的改变。该项目将提供一个计算设计框架，以协助开发可持续的OCS材料，重点关注分子反应性、电子和机械性能，以及材料在紫外线下的柔韧性、腐蚀性和稳定性。

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.