Multilayer adsorption of benzene on graphitised thermal carbon black—The importance of quadrupole and explicit hydrogen in the potential model

Klomkliang, Nikom; Do, D.D.; Nicholson, D.; Tangsathitkulchai, Chaiyot; Wongkoblap, Atichat

doi:10.1016/j.ces.2011.11.001

Cited by 17 publications

(27 citation statements)

References 31 publications

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“…We have shown in earlier work [28] that the graphite surface can be modelled effectively as a structureless surface and simulation results based on this model are practically the same as those from the discrete carbon atom model. The potential energy between an adsorbate molecule and the graphite surface is calculated from the 10-4-3 Steele equation [29]:…”

Section: Fluid-basal Plane Interaction Energymentioning

confidence: 73%

Adsorption of water and methanol on highly graphitized thermal carbon black: The effects of functional group and temperature on the isosteric heat at low loadings

Klomkliang

Kaewmanee

Saimoey

et al. 2016

Carbon

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Isosteric heats of water and methanol adsorption on highly graphitized thermal carbon black have been studied using grand canonical Monte Carlo simulation to investigate the effects of the concentration of functional groups and temperature on the isosteric heats observed experimentally. The heat at zero loading is associated with the interaction between an adsorbate and the functional group. The variation in the heat with loading is due to a combination two effects: (1) Saturation of the functional groups by adsorbate molecules. (2) Adsorption at the convex boundary of the clusters, resulting in a lower number of neighbours for each new molecule adsorbed onto the clusters compared to the bulk liquid. The isosteric heat versus loading reaches a minimum and then increases again as the number of interactions with neighbouring molecules increases, and finally reaches the heat of liquefaction when the very large clusters approach liquid-like behaviour.

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Section: Fluid-basal Plane Interaction Energymentioning

confidence: 73%

Adsorption of water and methanol on highly graphitized thermal carbon black: The effects of functional group and temperature on the isosteric heat at low loadings

Klomkliang

Kaewmanee

Saimoey

et al. 2016

Carbon

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“…[23][24][25][26][27][28] A recent Grand Canonical Monte Carlo (GCMC) simulation in the liquid phase (273-373 K) produced a monolayer consisting of mostly flat lying molecules. 29 It is worth noting that in the latter publication including a quadrupole interaction in the calculation was shown to be of crucial importance. However, this is not surprising in view of the alternating structure of the benzene crystal that is mainly due to dominant quadrupole interactions.…”

Section: Introductionmentioning

confidence: 96%

The structure of deuterated benzene films adsorbed on the graphite (0001) basal plane: what happens below and above the monolayer coverage?

Bahn

Hedgeland

Jardine

et al. 2014

Phys. Chem. Chem. Phys.

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An exact description of the interactions in aromatic carbon systems is a key condition for the design of carbon based nanomaterials. In this paper we investigate the binding and adsorbate structure of the simplest prototype system in this class - the single aromatic ring molecule benzene on graphite. We have collected neutron diffraction data of the ordered phase of deuterated benzene, C6D6, adsorbed on the graphite (0001) basal plane surface. We examined relative coverages from 0.15 up to 1.3 monolayers (ML) in a temperature range of 80 to 250 K. The results confirm the flat lying commensurate (√7 × √7)R19.1° monolayer with lattice constants a = b = 6.5 Å at coverages of less than 1 ML. For this structure we observe a progressive melting well below the desorption temperature. At higher coverages we do neither observe an ordered second layer nor a densification of the structure by upright tilting of first layer molecules, as generally assumed up to now. Instead, we see the formation of clusters with a bulk crystalline structure for coverages only weakly exceeding 1 ML.

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“…for certain other adsorbed molecules, including Xe, CF 4 , SF 6 , and benzene [22][23][24][25][26][27][28]. Ultramicropores, which have a pore size of less than 0.7 nm, have stronger adsorption potential, and highly restricted spaces, even for light molecules.…”

Section: Introductionmentioning

confidence: 99%

Evaluation of carbon nanopores using large molecular probes in grand canonical Monte Carlo simulations and experiments

Ohba

Yamamoto

Takase

et al. 2015

Carbon

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Multilayer adsorption of benzene on graphitised thermal carbon black—The importance of quadrupole and explicit hydrogen in the potential model

Cited by 17 publications

References 31 publications

Adsorption of water and methanol on highly graphitized thermal carbon black: The effects of functional group and temperature on the isosteric heat at low loadings

Adsorption of water and methanol on highly graphitized thermal carbon black: The effects of functional group and temperature on the isosteric heat at low loadings

The structure of deuterated benzene films adsorbed on the graphite (0001) basal plane: what happens below and above the monolayer coverage?

Evaluation of carbon nanopores using large molecular probes in grand canonical Monte Carlo simulations and experiments

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