Mayer Fabian, Buhk Benedikt, Schilling Johannes, Rehner Philipp, Gross Joachim, Bardow André
Energy & Process Systems Engineering, Department of Mechanical and Process Engineering, ETH Zurich Zurich Switzerland
Institute of Thermodynamics & Thermal Process Engineering, University of Stuttgart Stuttgart Germany.
Mol Syst Des Eng. 2025 Jan 1;10(3):219-227. doi: 10.1039/d4me00127c. eCollection 2025 Mar 3.
Adsorption-based processes are showing substantial potential for carbon capture. Due to the vast space of potential solid adsorbents and their influence on the process performance, the choice of the material is not trivial but requires systematic approaches. In particular, the material choice should be based on the performance of the resulting process. In this work, we present a method for the process-based screening of porous materials for pressure and vacuum swing adsorption. The method is based on an equilibrium process model that incorporates one-dimensional classical density functional theory (1D-DFT) and the PC-SAFT equation of state. Thereby, the presented method can efficiently screen databases of potential adsorbents and identify the best-performing materials as well as the corresponding optimized process conditions for a specific carbon capture application. We apply our method to a point-source carbon capture application at a cement plant. The results show that the process model is crucial to evaluating the performance of adsorbents instead of relying solely on material heuristics. Furthermore, we enhance our approach through multi-objective optimization and demonstrate for materials with high performance that our method is able to capture the trade-offs between two process objectives, such as specific work and purity. The presented method thus provides an efficient screening tool for adsorbents to maximize process performance.
基于吸附的工艺在碳捕获方面显示出巨大潜力。由于潜在固体吸附剂的种类繁多及其对工艺性能的影响，材料的选择并非易事，而是需要系统的方法。特别是，材料的选择应基于最终工艺的性能。在这项工作中，我们提出了一种基于工艺的多孔材料筛选方法，用于变压吸附和变温吸附。该方法基于一个平衡过程模型，该模型结合了一维经典密度泛函理论（1D-DFT）和PC-SAFT状态方程。因此，所提出的方法可以有效地筛选潜在吸附剂数据库，并确定特定碳捕获应用中性能最佳的材料以及相应的优化工艺条件。我们将我们的方法应用于水泥厂的点源碳捕获应用。结果表明，工艺模型对于评估吸附剂的性能至关重要，而不是仅仅依赖于材料经验法则。此外，我们通过多目标优化改进了我们的方法，并证明对于高性能材料，我们的方法能够捕捉两个工艺目标之间的权衡，例如特定功和纯度。因此，所提出的方法为吸附剂提供了一种有效的筛选工具，以最大限度地提高工艺性能。
