Simulating Aqueous Adsorption of Polycyclic Aromatic Hydrocarbons on Graphene and Graphene Oxide Quantum Dots

DOI

10.2991/icaees-15.2015.111How to use a DOI?

Keywords

Graphene; Graphene oxide; Polycyclic aromatic hydrocarbons; Molecular Simulation

Abstract

Interactions of polycyclic aromatic hydrocarbons (PAHs) with graphene quantum dot (GQD) and graphene oxide quantum dot (GOQD) were probed by local density approximation of density functional theory with empirical dispersion correction. Simulation reveals that van der Waals force is the main mechanism for the GQD-PAH and GOQD-PAH interactions and the van der Waals interaction is mainly dispersion interaction. The computed adsorption energies of the GQD-PAH systems in the aqueous phase exhibited a positive linear correlation with the hydrophobicity of PAH molecules, while the GOQD-PAH systems showed a relatively weak correlation. This implies that hydrophobic interactions play an important role in the interactions between PAHs and GQD. Furthermore, the hydrophobic effect contributes more to the adsorption mechanism through increasing the number of the PAH rings.

Copyright

© 2015, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - Yiwen Liu
AU  - Zhuang Wang
AU  - Se Wang
AU  - Hao Fang
PY  - 2015/07
DA  - 2015/07
TI  - Simulating Aqueous Adsorption of Polycyclic Aromatic Hydrocarbons on Graphene and Graphene Oxide Quantum Dots
BT  - Proceedings of the 3rd International Conference on Advances in Energy and Environmental Science 2015
PB  - Atlantis Press
SP  - 603
EP  - 606
SN  - 2352-5401
UR  - https://doi.org/10.2991/icaees-15.2015.111
DO  - 10.2991/icaees-15.2015.111
ID  - Liu2015/07
ER  -