2 papers
physics.chem-ph2021
Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study
Christopher Kessler, Robin Schuldt, Sebastian Emmerling +4
Sorption of gases in micro- and mesoporous materials is typically interpreted on the basis of idealized structural models where real structure effects such as defects and disorder…
cond-mat.stat-mech2021
Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations
Christopher Kessler, Johannes Eller, Joachim Gross +1
A classical density functional theory (cDFT) based on the PC-SAFT equation of state is proposed for the calculation of adsorption equilibria of pure substances and their mixtures i…