Insights into Isotherm Step and Pore-Filling Mechanisms for Water Adsorption in Covalent Organic Frameworks
Disha Brahma,
Nimish Dwarkanath,
Sundaram Balasubramanian
Abstract:Atmospheric water harvest using porous materials is an attractive solution to the water crisis. The inflection point (α) in the water adsorption isotherm is one of the crucial criteria to screen porous materials for their water-harvesting properties. Here, we propose a simulation protocol that can help predict α in covalent organic frameworks (COFs) via an implementation of the flat histogram atomistic Monte Carlo simulation method, NVT + W, with interpolation. The step positions for six COFs possessing divers… Show more
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