Process-based screening of porous materials for vacuum swing adsorption based on 1D classical density functional theory and PC-SAFT.

ABSTRACT: 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 corres

SUBMITTER: Mayer F 

PROVIDER: S-EPMC11701972 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature