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J Mol Graph Model

Title:		Competitive adsorption characteristics of gasoline evaporated VOCs in microporous activated carbon by molecular simulation
Author(s):		Chen Z; He R;
Address:		"School of Automobile and Traffic Engineering, Jiangsu University, Zhenjiang, 212013, China. School of Automobile and Traffic Engineering, Jiangsu University, Zhenjiang, 212013, China. Electronic address: heren@ujs.edu.cn"
Journal Title:		J Mol Graph Model
Year:		2023
Volume:		20230227
Issue:
Page Number:		108444 -
DOI:		10.1016/j.jmgm.2023.108444
ISSN/ISBN:		1873-4243 (Electronic) 1093-3263 (Linking)
Abstract:		"The activated carbon in the vehicle's carbon canister needs to adsorb a variety of VOCs (Volatile Organic Compounds) emitted by gasoline evaporation, while the difference in gas adsorption capacity can lead to adsorption competition phenomena. In this study, three typical VOCs (toluene, cyclohexane, and ethanol) were selected to study the adsorption competition characteristics between multi-component gases at different pressures by molecular simulation method. In addition, the effect of temperature on adsorption competition was also investigated. The results show that the selectivity of activated carbon to toluene is negatively correlated with the adsorption pressure, but the opposite is true for ethanol, and the change of cyclohexane is not significant. The competitive order of the three VOCs is toluene > cyclohexane > ethanol at low pressure, which becomes ethanol > toluene > cyclohexane at high pressure. With increasing pressure, the interaction energy decreases from 12.87 kcal/mol to 11.87 kcal/mol, where the electrostatic interaction energy increases from 1.97 kcal/mol to 2.54 kcal/mol. In microporous activated carbon, the competition is mainly manifested in that ethanol preempts the low-energy adsorption sites of toluene in the pore size of 10 A to 18 A, while gas molecules near the surface of activated carbon or in smaller pore sizes are stably adsorbed without competition. Despite the fact that high temperature decreases the total adsorption capacity, activated carbon selectivity for toluene increases instead, while the competitiveness of polar ethanol decreases significantly"
Keywords:		*Charcoal Gasoline Adsorption *Volatile Organic Compounds Toluene Gases Activated carbon Adsorption competition Molecular simulation VOCs;
Notes:		"MedlineChen, Zihan He, Ren eng 2023/03/06 J Mol Graph Model. 2023 Jun; 121:108444. doi: 10.1016/j.jmgm.2023.108444. Epub 2023 Feb 27"