Simulation Study for the Adsorption of Carbon Disulfide on Hydroxyl Modified Activated Carbon

Simulation Study for the Adsorption of Carbon Disulfide on Hydroxyl Modified Activated Carbon

In this study, grand canonical Monte Carlo simulations (GCMC) and molecular dynamics simulations (MD) were used to construct models of activated carbon with hydroxyl-modified hexachlorobenzene basic unit contents of 0%, 12.5%, 25%, 35% and 50%. The mechanism of adsorption of carbon disulfide (CS<...

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Bibliographic Details
Main Authors: Xiangyu Cui, Penghui Li, Baohua Hu, Teng Yang, Haichao Fu, Shuai Chen, Xiaolai Zhang
Format: Article
Language:English
Published: MDPI AG 2023-06-01
Series:Molecules
Subjects:
carbon bisulfide
hydroxyl
activated carbon
adsorb
spread
Online Access:https://www.mdpi.com/1420-3049/28/12/4627

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