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排放被认为是气候变化的主要原因。利用沸石或MOFs对电厂烟气中吸附的二氧化碳进行燃烧后捕集，可大大减少二氧化碳的排放。一个特别的问题是许多纳米多孔材料对水的强吸附。突出的例子是开放式金属场地mof。本研究的目的之一是计算研究和表征纳米多孔材料中的水吸附现象。将建立一个理论模型来解释纳米多孔材料孔隙中的水吸附行为，以及一个工作混合气体模型来预测纳米孔隙中不同条件下含水烟气的物理性质。此外，将水纳入寄生能模型将得到扩展。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输运扩散系数。最后，将设计一个燃料碳捕集厂的技术概念。

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.