Modeling Interactions between Graphene and Heterogeneous Molecules

• Published in: Computation Vol. 8; no. 4; p. 107
• Main Authors: Stevens, Kyle, Tran-Duc, Thien, Thamwattana, Ngamta, Hill, James M.
• Format: Journal Article
• Language: English
• Published: MDPI AG 01.12.2020
• Subjects: adsorption; continuum modeling; coronene; graphene; Lennard–Jones potential
• ISSN: 2079-3197; 2079-3197
• DOI: 10.3390/computation8040107

The Lennard–Jones potential and a continuum approach can be used to successfully model interactions between various regular shaped molecules and nanostructures. For single atomic species molecules, the interaction can be approximated by assuming a uniform distribution of atoms over surfaces or volumes, which gives rise to a constant atomic density either over or throughout the molecule. However, for heterogeneous molecules, which comprise more than one type of atoms, the situation is more complicated. Thus far, two extended modeling approaches have been considered for heterogeneous molecules, namely a multi-surface semi-continuous model and a fully continuous model with average smearing of atomic contribution. In this paper, we propose yet another modeling approach using a single continuous surface, but replacing the atomic density and attractive and repulsive constants in the Lennard–Jones potential with functions, which depend on the heterogeneity across the molecules, and the new model is applied to study the adsorption of coronene onto a graphene sheet. Comparison of results is made between the new model and two other existing approaches as well as molecular dynamics simulations performed using the LAMMPS molecular dynamics simulator. We find that the new approach is superior to the other continuum models and provides excellent agreement with molecular dynamics simulations.