Research data supporting "Roles of Bulk and Surface Thermodynamics in the Selective Adsorption of a Confined Azeotropic Mixture"

This repository contains the research data supporting the manuscript "Roles of Bulk and Surface Thermodynamics in the Selective Adsorption of a Confined Azeotropic Mixture" Authors: Zhou, Katie; Bui, Anna; Cox, Stephen Paper published at: J. Phys. Chem. B, https://doi.org/10.1021/acs.jpcb.6c00640 Preprint: https://arxiv.org/abs/2601.21591 It contains the density profiles required to reproduce the analyses in the manuscript and the training data for the neural density functional. For detailed information of the dataset, please refer to the README.md files in the sub-directories and the manuscript. For script to train the models and do neural LMFT calculations, see: https://github.com/CoxGroup/lj-cdft-lmft