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，以满足运营性能，同时解决环境和社会问题。与资源稀缺、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年议程和可持续发展目标（SDG）以及欧洲绿色协议。这些举措与社会关切同时凸显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、实施循环经济原则、减少浪费、提高材料效率和弹性的目标，钢铁行业必须为所有上下游价值链业务的新产品和工艺开发做出开创性的改变。该项目将提供一个计算设计框架，以帮助开发可持续的OCS材料，重点是分子反应性，电子和机械性能，以及材料在紫外光下的灵活性，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.