Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers

• Published in: Journal of physical chemistry. C Vol. 123; no. 29
• Main Authors: Tang, Dai, Kupgan, Grit, Colina, Coray M., Sholl, David S.
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 27.06.2019
• Subjects: Adsorption; Adsorption isotherms; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Molecules; Nucleic acid structure; Selectivity

Hyper-cross-linked polymers (HCPs) are materials with permanent porosity that have potential applications in adsorption-based chemical separations. We use molecular simulations to predict the largest set of adsorption isotherms available to date for HCPs. Specifically, we predict room-temperature is...