Congratulations to Morten Hammer, Øivind Wilhelmsen, and their partners from the University of Stuttgart, Gernot Bauer, Rolf Stierle and Joachim Gross! Their recent paper, entitled “Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon, and their mixtures” was selected as cover for the Journal of Chemical Physics, Volume 158. The article is also promoted as part of a Featured collection.
In the paper, researchers from PoreLab, Morten Hammer and Øivind Wilhelmsen have collaborated with researchers from the University of Stuttgart, Gernot Bauer, Rolf Stierle and Joachim Gross.
In this article a new classical density functional theory (DFT) for fluid mixtures that is based on a third-order thermodynamic perturbation theory of Feynman-Hibbs-corrected Mie potentials is presented. The DFT is developed to study the interfacial properties of hydrogen, helium, neon, deuterium, and their mixtures, i.e., fluids that are strongly influenced by quantum effects at low temperatures. DFT simulations results and surface tension experiments are found to be in good agreement for neon, hydrogen, and deuterium. Further, the surface tensions of hydrogen/deuterium, para-hydrogen/helium, deuterium/helium, and hydrogen/neon mixtures are reproduced with an excellent accuracy at temperatures above 20 K. This DFT can be leveraged in the future to study confined fluids and assess the performance of porous materials for hydrogen storage and transport