Song-Hao Bao

A Modular Classical Density-Functional Framework for Gas Adsorption in Nanoporous Materials: From First-Principles Binding Energies to Kinetic Molecular Sieving

Classical density-functional theory (cDFT) predicts fluid adsorption in nanoporous solids at a fraction of the cost of molecular simulation, yet most implementations are one-dimensional, assume a rigid host, or are hard-wired to a single fluid and interaction model. We present porecdft, a modular, host- and fluid-agn...