Adsorption Modeling Based on Classical Density Functional Theory and PC-SAFT: Temperature Extrapolation and Fluid Transfer.

ABSTRACT: Adsorption is at the heart of many processes from gas separation to cooling. The design of adsorption-based processes requires equilibrium adsorption properties. However, data for adsorption equilibria are limited, and therefore, a model is desirable that uses as little data as possible for its parametrization, while allowing for data interpolation or even extrapolation. This work presents a physics-based model for adsorption isotherms and other equilibrium adsorption properties. The model is based on one-dimensional classical density functional theory (1D-DFT) and the perturbed-chain statistical associating fluid theory (PC-SAFT). The physical processes inside the pores are considered in a thermodynamically consistent approach that is computationally efficient. Once parametrized with a si

SUBMITTER: Mayer F 

PROVIDER: S-EPMC11328139 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature