Molecular Simulation of Naphthalene, Phenanthrene, and Pyrene Adsorption on MCM-41

Molecular Simulation of Naphthalene, Phenanthrene, and Pyrene Adsorption on MCM-41

The adsorption of three typical polycyclic aromatic hydrocarbons (PAHs), naphthalene, phenanthrene, and pyrene with different ring numbers, on a common mesoporous material (MCM-41) was simulated based on a well-validated model. The adsorption equilibriums (isotherms), states (angle distributions and...

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Bibliographic Details
Main Authors: Xiong Yang, Chuanzhao Zhang, Lijun Jiang, Ziyi Li, Yingshu Liu, Haoyu Wang, Yi Xing, Ralph T. Yang
Format: Article
Language:English
Published: MDPI AG 2019-02-01
Series:International Journal of Molecular Sciences
Subjects:
polycyclic aromatic hydrocarbons (PAHs)
molecular simulation
grand canonical Monte Carlo (GCMC)
adsorption
mesoporous material
Online Access:https://www.mdpi.com/1422-0067/20/3/665

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https://www.mdpi.com/1422-0067/20/3/665

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