Adsorption of dihalogen molecules on pristine graphene surface: Monte Carlo and molecular dynamics simulation studies

Abstract

Weak interactions of graphene surface with reactive molecular impurities are the subject of many studies since noncovalent functionalization of surface via molecular doping is a powerful tool for tuning the electronic properties of graphene layers. In this work, the adsorption of diatomic halogen gas molecules, F, Cl, Br, I onto bilayer and multilayer pristine graphene surfaces were studied comparatively by Monte Carlo (MC) and molecular dynamics (MD) simulation techniques in canonical ensemble. The adsorption sites, adsorption capacity, coverage factors, adsorption isotherms, and adsorption kinetics were investigated and the adsorption energies were calculated for all adsorbates. Graphene was modeled as a two-dimensional layer of 200 carbon atoms in a honeycomb arrangement. The COMPASS force field was used in the simulations. The adsorption isotherms were obtained and fitted to Langmuir model. The kinetics of adsorption was studied and found to be first order. Both the monolayer and the multilayer adsorption of halogen molecules showed that van der Waals volumes of halogen molecules and also their polarizabilities display a competitive role in the saturation capacity and the strength of surface interactions.

Sensing and sensitivity: Computational chemistry of graphene‐based sensors

“…The high computational cost of explicit solvent molecules is a major drawback of a more accurate description of the solvent role 110 . A good approach to explore the effect of a large coverage of adsorbate on the surface of a GBM is to use molecular dynamics or Monte Carlo simulations 111 . For example, in a study on neutral aromatics, an MD simulation with the ReaxFF was employed to compute adsorption affinities 112 .…”

“…110 A good approach to explore the effect of a large coverage of adsorbate on the surface of a GBM is to use molecular dynamics or Monte Carlo simulations. 111 For example, in a study on neutral aromatics, an MD simulation with the ReaxFF was employed to compute adsorption affinities. 112 However, when low coverages are considered, as is usually the case when detecting small concentrations of contaminants, there is no need to consider the high-coverage scenario.…”

Molecular Dynamics Simulations on the Chain Fold During the Isothermal Orientation of n-Alkanes on Graphene

“…The n-alkane molecules are described in all-atom model. The COMPASS force eld [48][49][50] has been used to simulate the interactions between alkane/polyethylene and graphite/graphene/carbon nanotube successfully [51][52][53]. Thus we choose COMPASS force eld to describe our systems.…”

Can Adsorption on Graphene be Used for Isotopic Enrichment? A DFT Perspective

“…Although the price of graphene and its synthesis continue to drop [ 16 ], studies on large surface areas of graphene are still expensive. This is where theoretical studies come in: molecular dynamics and Monte Carlo simulations were used to investigate the process of the adsorption of diatomic halogen molecules F 2 , Cl 2 , Br 2 , I 2 [ 17 ], and neutral aromatic pollutants [ 18 ]. Density functional theory studies were used to examine the thermodynamics and kinetics of the absorption of CH 4 [ 19 ], O 3 [ 20 ], small molecules, both inorganic (N 2 , CO 2 , H 2 , and Ar) [ 21 , 22 ] and organic (acetone, acetonitrile, dichloromethane, ethanol) [ 23 , 24 ], as well as polycyclic aromatic hydrocarbons [ 25 , 26 ] and aromatic compounds [ 27 , 28 , 29 , 30 , 31 , 32 ].…”