Adsorption behavior of water on lignite-based activated carbon: a molecular dynamics study
Source abstract
Abstract
Water vapor inevitably existed in most purification and industrial processes which greatly influenced the efficiency. To understand the adsorption behavior of water at molecular level was desirable to elucidate the experimental observations. The work herein addressed the water adsorption on lignite-based activated carbon with consideration of two structural factors: surface oxidation and pore size. The results revealed that graphitic carbon was energetic unfavorable to water that the adsorption amount was less, and water molecules preferentially adsorbed near the defects in the carbon surface. The introduction of carbonyl functionalities changed the hydrophilic property of carbon which greatly increased the adsorption capacity. Water molecules firstly bounded to the functional groups with the separation distance of 2.77–3.11 Å, and small clusters merged with their neighbors to form larger clusters. The average distance of water mass centers was about 2.93–3.13 Å. The pore size distribution had less effect on the adsorption amount of water molecules; however, it significantly limited the size of cluster at higher relatively pressure (p/p0 = 0.7–0.9) in largely oxidized models (O atomic% = 12%). The largest cluster was consisted of 24–28 and 38–41 water molecules in microporous and micro-/mesoporous model, respectively.
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Research context
OpenAlex topics: Adsorption and biosorption for pollutant removal · Clay minerals and soil interactions · Mesoporous Materials and Catalysis
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