Competitive adsorption of methanol co-solvent and dioctyl phthalate on functionalized graphene sheet: Integrated investigation by molecular dynamics simulations and quantum chemical calculations
Abstract
Organic co-solvents, which are universally employed in adsorption studies of hydrophobic organic chemicals (HOCs), can inhibit HOC adsorption by competing for active sites on the adsorbent. The adsorbent structure can influence co-solvent interference of HOC adsorption; however, this effect remains unclear, leading to an incomplete understanding of the adsorption mechanism.In this study, dioctyl phthalate (DOP) was used to investigate...
Paper Details
Title
Competitive adsorption of methanol co-solvent and dioctyl phthalate on functionalized graphene sheet: Integrated investigation by molecular dynamics simulations and quantum chemical calculations
Published Date
Jan 1, 2022
Volume
605
Pages
354 - 363
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