Computational insights into the sorption mechanism of polycyclic aromatic hydrocarbons by carbon nanotube through density functional theory calculation and molecular dynamics simulation

Published 2020 View Full Article

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Title
Computational insights into the sorption mechanism of polycyclic aromatic hydrocarbons by carbon nanotube through density functional theory calculation and molecular dynamics simulation
Authors
Keywords
Polycyclic aromatic hydrocarbons, Carbon nanotube, Environmental contaminants, Density functional theory, Molecular dynamics simulation
Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 179, Issue -, Pages 109677
Publisher
Elsevier BV
Online
2020-03-20
DOI
10.1016/j.commatsci.2020.109677

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