Adsorption of polycyclic aromatic hydrocarbons on graphite surfaces

Tran‐Duc, Thien; Thamwattana, Ngamta; Cox, Barry J.; Hill, James M.

doi:10.1016/j.commatsci.2010.03.001

Cited by 22 publications

(23 citation statements)

References 15 publications

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“…It is important to note that the analytical models can be combined to represent more complicated structures. Examples of structures that represent a combination of the analytical models to determine the total potential energy between the interacting structures [1,13,14] have been discussed. Describing complicated structures using idealized building blocks allows us to simplify the model, so that calculations can be done easily and accurately.…”

Section: Discussionmentioning

confidence: 99%

“…In this section, we present some examples of how we can implement the idea of building blocks discussed in the previous sections. An example of how nanostructures can be represented by planes and rings has been given by Tran-Duc et al [14]. This paper investigated the adsorption of polycyclic aromatic hydrocarbons -in particular, coronene (C 24 H 12 ) -onto a graphite surface using both the discrete and continuous approach.…”

Section: Example Of Interactions With Porous Materialsmentioning

confidence: 99%

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Analytical Representations of Regular-Shaped Nanostructures for Gas Storage Applications

Lim

Thornton

2015

ANZIAM J.

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Nanospace governs the dynamics of physical, chemical, material and biological systems, and the facility to model it with analytical formulae provides an essential tool to address some of the worlds' key problems such as gas purification, separation and storage. This paper aims to provide some analytical models to exploit building blocks representing various geometric shapes that describe nanostructures. In order to formulate the various building blocks, we use the continuous approximation which assumes a uniform distribution of atoms on their surfaces. We then calculate the potential energy of the van der Waals interaction between an atom and the structure to evaluate the location of the atom where the potential energy is at its minimum. We provide applications of the analytical models for some real structures where more than one type of building block is required.2010 Mathematics subject classification: 5100.

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Section: Discussionmentioning

confidence: 99%

Section: Example Of Interactions With Porous Materialsmentioning

confidence: 99%

Analytical Representations of Regular-Shaped Nanostructures for Gas Storage Applications

Lim

Thornton

2015

ANZIAM J.

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“…A schematic illustrating the key parameters in the continuum model for the interaction between a carbon ring and a graphene sheet is illustrated in Figure 1. The total interaction energy between the ring and the graphene sheet is given by 64 where ρ = [( b cos θ – x ) 2 + ( b sin θ cos ϕ – y ) 2 + ( b sin θ sin ϕ + Z ) 2 ] 1/2 is the distance between the line element dτ on the carbon ring and the surface element dσ on the graphene sheet. n c and n g are the atomic line and surface densities of the carbon ring and the graphene sheet, respectively.…”

Section: Theoretical Methodologiesmentioning

confidence: 99%

Adsorption of Monocyclic Carbon Rings on Graphene: Energetics Revealed via Continuum Modeling

et al. 2018

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Gas-phase spectroscopic detection of tiny carbon clusters is a recent success story in the area of carbon cluster research. However, experimental production and isolation of these clusters are extremely difficult because of their high reactivity. One possibility to isolate the generated clusters would be to deposit them on graphene and to desorb them for subsequent use. One of the pertinent questions toward realizing this would be the energetics of the adsorption process. Therefore, in this work, the energetics for the adsorption of the monocyclic carbon rings (C n with n = 10, 12, 14, 16, 18, 20, and 22) on a graphene sheet are investigated using the analytical approaches, developed earlier by Hill and co-workers. The adsorption process here is driven by the noncovalent interactions between the carbon rings and the graphene sheet. The analyses of the interaction energies as a function of both the vertical distance Z and the rotational angle ϕ are performed in order to determine the preferred orientations, equilibrium positions, and binding energies for the adsorption of various carbon rings on graphene. We find that the preferred orientation of the rings with respect to the graphene sheet is the parallel orientation. The results from continuum, discrete–continuum, and discrete models are in good agreement. Further, computations using density functional theory and quantum mechanics/molecular mechanics approaches are performed, and comparisons of the computed energetics with the data from the models are reported. Finally, we highlight the scope and the limitations of the analytical models.

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“…For the specific gas molecule, benzene, Tran-Duc and colleagues [65][66][67][68][69] extensively investigate the equilibrium configuration of benzene dimer adsorbed on graphene sheet, C 60 fullerene, and carbon nanotubes. They obtain an analytical expression as a function of the distance between the gas molecule and the material surfaces and the rotational configuration of the benzene itself.…”

Section: Mofs and Gas Storagementioning

confidence: 99%

Mathematical modeling of interaction energies between nanoscale objects: A review of nanotechnology applications

Baowan

Hill

2016

Advances in Mechanical Engineering

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In many nanotechnology areas, there is often a lack of well-formed conceptual ideas and sophisticated mathematical modeling in the analysis of fundamental issues involved in atomic and molecular interactions of nanostructures. Mathematical modeling can generate important insights into complex processes and reveal optimal parameters or situations that might be difficult or even impossible to discern through either extensive computation or experimentation. We review the use of applied mathematical modeling in order to determine the atomic and molecular interaction energies between nanoscale objects. In particular, we examine the use of the 6-12 Lennard-Jones potential and the continuous approximation, which assumes that discrete atomic interactions can be replaced by average surface or volume atomic densities distributed on or throughout a volume. The considerable benefit of using the Lennard-Jones potential and the continuous approximation is that the interaction energies can often be evaluated analytically, which means that extensive numerical landscapes can be determined virtually instantaneously. Formulae are presented for idealized molecular building blocks, and then, various applications of the formulae are considered, including gigahertz oscillators, hydrogen storage in metal-organic frameworks, water purification, and targeted drug delivery. The modeling approach reviewed here can be applied to a variety of interacting atomic structures and leads to analytical formulae suitable for numerical evaluation.

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Adsorption of polycyclic aromatic hydrocarbons on graphite surfaces

Cited by 22 publications

References 15 publications

Analytical Representations of Regular-Shaped Nanostructures for Gas Storage Applications

Analytical Representations of Regular-Shaped Nanostructures for Gas Storage Applications

Adsorption of Monocyclic Carbon Rings on Graphene: Energetics Revealed via Continuum Modeling

Mathematical modeling of interaction energies between nanoscale objects: A review of nanotechnology applications

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