Multiscale modelling and whole system optimization to enable a circular chemical economy

总体目标是开发一种系统工程方法，以优化烯烃的可持续性，烯烃是所有有机化学品生产的70%的原材料，受深度循环干预。该方法将依赖于多尺度模型--从分子到大尺度--以量化将捕获的二氧化碳、生物质和回收废物转化为烯烃的新兴催化技术的生命周期影响，从而指导它们的选择。我们将把最先进的动力学和过程建模与生命周期和循环经济概念(如行星边界和资源状态)中的新兴思想结合起来。

The overarching objective is to develop a systems engineering methodology to optimise the sustainability of olefins, the raw material for 70% of all organic chemical production, subject to deep circularity interventions. The methodology will rely on multiscale modelling - from molecular to the mega-scale - in order to quantify the life-cycle impacts of emerging catalytic technologies for conversion of captured CO2, biomass and recycled waste into olefins, and thereby guide their selection. We will combine state-of-the-art kinetic and process modelling with emerging ideas in life-cycle and circular-economy concepts such as planetary boundaries and resource states.