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

by Xiong Yang 1,2,†, Chuanzhao Zhang 3,†, Lijun Jiang 1,†, Ziyi Li 1,2,*, Yingshu Liu 1,2, Haoyu Wang 3, Yi Xing 1,2 and Ralph T. Yang 4
School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China
Beijing Higher Institution Engineering Research Center of Energy Conservation and Environmental Protection, Beijing 100083, China
College of Biochemical Engineering, Beijing Union University, Beijing 100023, China
Department of Chemical Engineering, University of Michigan, Ann Arbor, MI 48109, USA
Author to whom correspondence should be addressed.
These authors contributed equally to this work.
Int. J. Mol. Sci. 2019, 20(3), 665;
Received: 28 December 2018 / Revised: 25 January 2019 / Accepted: 31 January 2019 / Published: 3 February 2019
(This article belongs to the Special Issue Mesoporous Materials: From Synthesis to Applications)
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 density profiles), and interactions (radial distribution functions) of three PAHs within the mesopores were studied in detail. The results show that the simulated isotherms agreed with previous experimental results. Each of the PAHs with flat molecules showed an adsorption configuration that was parallel to the surface of the pore, in the following order according to the degree of arrangement: pyrene (Pyr) > phenanthrene (Phe) > naphthalene (Nap). In terms of the interaction forces, there were no hydrogen bonds or other strong polar forces between the PAHs and MCM-41, and the O–H bond on the adsorbent surface had a unique angle in relation to the PAH molecular plane. The polarities of different H atoms on the PAHs were roughly the same, while those of the C atoms on the PAHs decreased from the molecular centers to the edges. The increasing area of the π-electron plane on the PAHs with the increasing ring number could lead to stronger adsorption interactions, and thus a shorter distance between the adsorbate and the adsorbent. View Full-Text
Keywords: polycyclic aromatic hydrocarbons (PAHs); molecular simulation; grand canonical Monte Carlo (GCMC); adsorption; mesoporous material polycyclic aromatic hydrocarbons (PAHs); molecular simulation; grand canonical Monte Carlo (GCMC); adsorption; mesoporous material
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Yang, X.; Zhang, C.; Jiang, L.; Li, Z.; Liu, Y.; Wang, H.; Xing, Y.; Yang, R.T. Molecular Simulation of Naphthalene, Phenanthrene, and Pyrene Adsorption on MCM-41. Int. J. Mol. Sci. 2019, 20, 665.

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