Open AccessSIMULATION OF BENZENE ADSORPTION ONTO ACTIVATED CARBON
Author(s) -
Wanessa Almeida da Costa,
Carlyle Ribeiro Lima,
F. G. S SILVA FILHO,
C. C SILVA,
Marlice Cruz Martelli,
Davi do Socorro Barros Brasil
Publication year - 2018
Publication title -
blucher chemical engineering proceedings
Language(s) - English
Resource type - Conference proceedings
DOI - 10.5151/cobeq2018-pt.0094
Subject(s) - adsorption , activated carbon , molecular dynamics , carbon fibers , benzene , molecule , aqueous solution , chemistry , chemical engineering , materials science , chemical physics , organic chemistry , computational chemistry , composite material , composite number , engineering
– Monoaromatic hydrocarbons are large contaminants of soils and rivers. Its removal is generally done by adsorption on activated carbon. The objective of this work is to elucidate, through simulations of molecular dynamics, the interactions between the molecular structures of activated carbon and those of benzene. The simulation model was represented by an aqueous solution of benzene and two molecules of activated carbon spaced in 20 Å. The system was subjected to heating 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 character and negative surface charge. Due to this, the adsorption became feasible once the pollutant assumes positive charge.
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