SIMULATION OF BENZENE ADSORPTION ONTO ACTIVATED CARBON

SIMULATION OF BENZENE ADSORPTION ONTO ACTIVATED CARBON

COSTA, W. A; LIMA, C. R; SILVA FILHO, F. G. S; SILVA, C. C; MARTELLI, M. C; BRASIL, D. S. B

Pôster:

Monoaromatic hydrocarbons are large contaminants of soils andrivers. Its removal is generally done by adsorption on activated carbon. The objectiveof this work is to elucidate, through simulations of molecular dynamics, theinteractions between the molecular structures of activated carbon and those ofbenzene. The simulation model was represented by an aqueous solution of benzeneand two molecules of activated carbon spaced in 20 Å. The system was subjected toheating up to 298 K and molecular dynamics for 30 ns, with semi-empirical method.The oxygen groups present in the activated carbon structure give it acidic characterand negative surface charge. Due to this, the adsorption became feasible once thepollutant assumes positive charge. 

Monoaromatic hydrocarbons are large contaminants of soils andrivers. Its removal is generally done by adsorption on activated carbon. The objectiveof this work is to elucidate, through simulations of molecular dynamics, theinteractions between the molecular structures of activated carbon and those ofbenzene. The simulation model was represented by an aqueous solution of benzeneand two molecules of activated carbon spaced in 20 Å. The system was subjected toheating up to 298 K and molecular dynamics for 30 ns, with semi-empirical method.The oxygen groups present in the activated carbon structure give it acidic characterand negative surface charge. Due to this, the adsorption became feasible once thepollutant assumes positive charge. 

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DOI: 10.5151/cobeq2018-PT.0094

Referências bibliográficas

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Como citar:

COSTA, W. A; LIMA, C. R; SILVA FILHO, F. G. S; SILVA, C. C; MARTELLI, M. C; BRASIL, D. S. B; "SIMULATION OF BENZENE ADSORPTION ONTO ACTIVATED CARBON", p-313-317. In: . São Paulo: Blucher, 2018.
ISSN 23591757, DOI 10.5151/cobeq2018-PT.0094