2 papers
physics.chem-ph2021
Predicting Solvation Free Energies in Non-Polar Solvents using Classical Density Functional Theory based on the PC-SAFT equation of state
Johannes Eller, Tanja Matzerath, Thijs van Westen +1
We propose a predictive Density Functional Theory (DFT) for the calculation of solvation free energies. Our approach is based on a Helmholtz free-energy functional that is consiste…
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…