Adsorbenssynthese und Mehrskalenmodellierung von CO2-Einfang/Adsorbent Synthesis and Multi-scale Modeling of Carbon Capture

化石燃料燃烧产生的二氧化碳被认为是气候变化的主要贡献者。利用沸石或MOF对电厂烟气中吸附的二氧化碳进行燃烧后捕集，可以显著减少二氧化碳的排放。一个特别的问题是许多纳米孔材料内部对水的强烈吸附。突出的例子是开放的金属场地MOF。本方案的目标之一是对纳米多孔材料中的水吸附现象进行计算研究和表征。建立了解释纳米多孔材料孔内水吸附行为的理论模型，以及预测不同条件下纳米孔内含烟气水的物理性质的工作混合气体模型。此外，包括水在内的寄生能量模型将得到扩展。一个寄生能源查找工具将集成到一个成熟的开源碳捕获平台中。为了设计吸附/解吸器，需要计算烟气组分及其混合物的多组分自扩散系数和迁移扩散系数。最后，设计了燃料碳捕集装置的技术概念。

Carbon dioxide emissions from fossil fuel combustion are considered a major contributor to climate change. The CO2 emission can be reduced considerably by post-combustion capture of CO2 adsorbed from power plant flue gas using zeolites or MOFs. A particular problem is the strong adsorption of water inside many nanoporous materials. Prominent examples are open metal site MOFs. One objective of the present proposal is to computationally study and characterize the water adsorption phenomena in nano-porous materials. A theoretical model to interpret the water adsorption behavior in the pores of nano-porous materials will be developed, also a working mixed-gas model to predict physical properties of water containing flue gases at various conditions inside nano-pores. Furthermore, the parasitic-energy model will be extended by including water. A parasitic energy look-up tool will be integrated into a full-fledged open source carbon capture platform. In order to design adsorbers/desorbers multi-component self-diffusion and transport-diffusion coefficients of the flue gas components and their mixtures will be calculated. Finally, a technical concept of a fuel carbon capture plant will be designed.