Ising model analysis of water adsorption equilibrium in microporous carbon

Abstract

Water is ubiquitous and the nature of its behavior within microporous solids impacts the efficacy of important technologies. Rudimentary understanding of this behavior is challenged by disparate observed mechanisms ranging from molecular clustering to condensation. To promote fundamental understanding, this investigation proposes methodology to elucidate this behavior. Using an Ising model, a novel structure–property relation that can predict adsorption equilibrium is proposed for analysis of water in micropores. Additionally, hydrophobicity is partitioned into surface and structural hydrophobicity which are quantified via adsorption equilibrium analysis. Furthermore, the model is employed to discriminate Kelvin-like condensation from pore filling behavior in microporous carbon.