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    Apricot stone activated carbons adsorption of cyanide as revealed from computational chemistry analysis and experimental study
    (Elsevier, 2014) Depci, Tolga; Onal, Yunus; Prisbrey, Keith A.
    This study utilizes computational chemistry analysis (molecular dynamics and ab initio simulations) in order to understand the nature of adsorption of cyanide from aqueous solution by activated carbon and to compare the adsorption mechanism between activated and magnetic activated carbons. In addition, real adsorption mechanism of cyanide was investigated by laboratory adsorption tests using apricot plain (AAC) and magnetic activated (AMAC) carbon. The morphology, structure and property of AAC and AMAC were determined by BET, XRD, XRF and magnetometer, respectively. The simulation results reveal that the adsorption mechanism of cyanide on AAC and AMAC is nearly similar. Modifying the graphite surface with magnetite to mimic magnetic activated carbon does not have any significant influence on cyanide adsorption. The experimental results also support this fact to some extent as the maximum monolayer adsorption capacities of AAC and AMAC are very close with each other, 61.56 and 59.71 mg/g, respectively. Although iron impregnation does not significantly affect the removal of cyanide, considering the magnetic property of AMAC which can be removed easily by a magnetic separator, AMAC may be better sorbet than AAC and commercial activated carbon. (C) 2014 Taiwan Institute of Chemical Engineers. Published by Elsevier B.V. All rights reserved.
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    Computational Chemistry Approach to Interpret the Crystal Violet Adsorption on Golbasi Lignite Activated Carbon
    (Iop Publishing Ltd, 2016) Depci, Tolga; Sarikaya, Musa; Prisbrey, Keith A.; Yucel, Aysegul
    In this paper, adsorption mechanism of Crystal Violet (CV) dye from the aqueous solution on the activated carbon prepared from Golbasi lignite was explained and interpreted by a computational chemistry approach and experimental studies. Molecular dynamic simulations and Ab initio frontier orbital analysis indicated relatively high energy and electron transfer processes during adsorption, and molecular dynamics simulations showed CV dye molecules moving around on the activated carbon surface after adsorption, facilitating penetration into cracks and pores. The experimental results supported to molecular dynamic simulation and showed that the monolayer coverage occurred on the activated carbon surface and each CV dye ion had equal sorption activation energy.