화학공학소재연구정보센터
Chemical Physics Letters, Vol.515, No.1-3, 102-108, 2011
First Molecular Dynamics simulation insight into the mechanism of organics adsorption from aqueous solutions on microporous carbons
The results of 84 MD simulations showing the influence of porosity and carbon surface oxidation on adsorption of three organic compounds from aqueous solutions on carbons are reported. Based on a model of 'soft' activated carbon, three carbon structures with gradually changed microporosity were created. Next, different number of surface oxygen groups was introduced. We observe quantitative agreement between simulation and experiment i.e. the decrease in adsorption from benzene down to paracetamol. Simulation results clearly demonstrate that the balance between porosity and carbon surface chemical composition in organics adsorption on carbons, and the pore blocking determine adsorption properties of carbons. (C) 2011 Elsevier B.V. All rights reserved.