The influence of structural properties on the adsorption capacities of microwave-assisted biochars for metazachlor removal from aqueous solutions

Bednárek, Jan; Matějová, Lenka; Jankovská, Zuzana; Vaštyl, Michal; Sokolová, Barbora; Peikertová, Pavlína; Šiler, Pavel; Verner, Adam; Tokarský, Jonáš; Koutník, Ivan; Šváb, Marek; Vráblová, Martina

doi:10.1016/j.jece.2022.108003

Cited by 12 publications

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“…Due to the XPS analysis of AC adsorbents establishing 3.67 % carboxyl and 4.61 % hydroxyl groups on the surface, models with -COOH (bottom_COOH, corner_COOH, cavity_COOH) and -OH (bottom_OH, corner_OH, cavity_OH) added to the bare AC surfaces (bottom, corner, cavity) were also prepared ( Figure 3 e,f). The main advantage of using this approach to building AC models based on a graphitic structure is the possibility it offers of creating pores and cavities of controllable sizes [ 43 ].…”

Section: Methodsmentioning

confidence: 99%

“…An MS/Forcite module was used for geometry optimization of each model. The COMPASS force field parameterized atoms and assigned their charges [ 44 ], which was verified for CEL [ 45 ], PP [ 46 ], SiO 2 [ 47 ], and AC [ 43 ]. A universal force field, with the QEq module setting charges, was used for models containing MUS and NON [ 48 ].…”

Section: Methodsmentioning

confidence: 99%

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Effects of Structure and Composition of Adsorbents on Competitive Adsorption of Gaseous Emissions: Experiment and Modeling

et al. 2023

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Dangerous gases arising from combustion processes must be removed from the air simply and cheaply, e.g., by adsorption. This work is focused on competitive adsorption experiments and force field-based molecular modeling of the interactions at the molecular level. Emission gas, containing CO, NO, SO2, and CO2, was adsorbed on activated carbon, clay mineral, silicon dioxide, cellulose, or polypropylene at two different temperatures. At 20 °C, activated carbon had the highest NO and SO2 adsorption capacity (120.83 and 3549.61 μg/g, respectively). At 110 °C, the highest NO and SO2 adsorption capacity (6.20 and 1182.46 μg/g, respectively) was observed for clay. CO was adsorbed very weakly, CO2 not at all. SO2 was adsorbed better than NO, which correlated with modeling results showing positive influence of carboxyl and hydroxyl functional groups on the adsorption. In addition to the wide range of adsorbents, the main novelty of this study is the modeling strategy enabling the simulation of surfaces with pores of controllable sizes and shapes, and the agreement of the results achieved by this strategy with the results obtained by more computationally demanding methods. Moreover, the agreement with experimental data shows the modeling strategy to be a valuable tool for further adsorption studies.

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Section: Methodsmentioning

confidence: 99%