Adsorption of diclofenac on mesoporous activated carbons: Physical and chemical activation, modeling with genetic programming and molecular dynamic simulation
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- @Article{MIRZAEE:2021:CERD,
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author = "Seyyed Abbas Mirzaee and Behruz Bayati and
Mohammad Reza Valizadeh and Helder T. Gomes and
Zahra Noorimotlagh",
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title = "Adsorption of diclofenac on mesoporous activated
carbons: Physical and chemical activation, modeling
with genetic programming and molecular dynamic
simulation",
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journal = "Chemical Engineering Research and Design",
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volume = "167",
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pages = "116--128",
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year = "2021",
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ISSN = "0263-8762",
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DOI = "doi:10.1016/j.cherd.2020.12.025",
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URL = "https://www.sciencedirect.com/science/article/pii/S0263876220306213",
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keywords = "genetic algorithms, genetic programming, Activated
carbon, Diclofenac, Chemical activation, Physical
activation, Modeling with genetic programming,
Molecular simulation",
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abstract = "This work aims at the preparation of AC from chemical
activation (H3PO4, KOH, and HCl) and physical
activation (thermal treatment under N2 atmosphere at
500 and 700 degreeC) of Astragalus Mongholicus (AM) (a
low-cost bio-adsorbent and agro-industrial waste), used
as carbon precursor. The obtained materials were
further applied in the adsorption of diclofenac (DCF)
from water/wastewater. The physicochemical properties
of the as-prepared ACs and commercial activated carbons
(CAC) were evaluated by SEM, XRD, FT-IR, and BET
analyses, revealing the high surface area and
mesoporous proportion of AC when compared to CAC .
Adsorption results showed that the efficiency of AC-700
degreeC (774 m2 g-1) for DCF removal (92.29percent) was
greater than that of AC-500 degreeC (648 m2 g-1,
83.5percent), AC-H3PO4 (596 m2 g-1, 80.8percent),
AC-KOH (450 m2 g-1, 59.3percent), AC-HCl (156 m2 g-1,
29.8percent) and CAC (455 m2 g-1, 67.8percent). The
optimization of effective parameters in adsorption was
examined at a laboratory-scale using the selected
AC-700 degreeC. The Langmuir isotherm and the
pseudo-second-order model fitted well the experimental
data. The regeneration efficiency was maintained at
96percent (DI-water) and 97percent (heating) after
three cycles. Besides, genetic programming (GP) and
molecular dynamics (MD) simulations were applied to
predict the adsorption behavior of DCF from aqueous
phase as well as in the ACs structure. It was found
that the adsorption mechanisms involved were
electrostatic interaction, cation-? interaction, and
?-? electron interaction",
- }
Genetic Programming entries for
Seyyed Abbas Mirzaee
Behruz Bayati
Mohammadreza Valizadeh
Helder T Gomes
Zahra Noorimotlagh
Citations