Simulating the changes in carbon structure during the burn-off process

Furmaniak, Sylwester; Terzyk, Artur P.; Gauden, Piotr A.; Marks, Nigel A.; Powles, Rebecca C.; Kowalczyk, Piotr

doi:10.1016/j.jcis.2011.04.003

Cited by 19 publications

(19 citation statements)

References 30 publications

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“…During the calculation, for each structure the uniform grid (100 × 100 × 100) of points was generated in the box. For each point (located in a pore), the largest sphere containing this point and situated in the pore was found in an iterative way (for details see for example [37,46]). Its diameter corresponds with the size of the pore containing the point.…”

Section: Porosity Of Vpcsmentioning

confidence: 99%

“…the probabilities of finding the pores having the given effective diameter (d ef f ) − P (d ef f )). The integral curves connected with the histograms were also calculated [46]:…”

Section: Porosity Of Vpcsmentioning

confidence: 99%

“…The obtained histograms were also used to calculate the average size of the pores accessible for argon atoms (d ef f,acc,av ) [46]:…”

Section: Porosity Of Vpcsmentioning

confidence: 99%

“…For the obtained VPCs the ring statistics were also computed using the shortest-path algorithm of Franzblau [51]. During the calculations, bonds were determined by a cut-off distance of 0.185 nm [46] and the rings up to 8-member ones were considered.…”

Section: Porosity Of Vpcsmentioning

confidence: 99%

“…The obtained in this way structures contain folded fullerene-like fragments with different degrees of curvature, but they are interconnected [30,46]. The employment of EDIP potential during MD simulations is quite sophisticated because it requires the calculation of the derivatives of complex formulas in order to determine the forces.…”

Section: Introductionmentioning

confidence: 99%

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New Virtual Porous Carbons Based on Carbon EDIP Potential and Monte Carlo Simulations

Furmaniak¹

2013

CMST

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Using simple Metropolis Monte Carlo simulations, the series of virtual porous carbons (VPCs) is generated. During the computations, the carbon EDIP potential is employed. Structures in the series have systematically changing porosity due to the differences in the carbon density. The obtained VPCs are similar to the model proposed by Harris et al., but they do not show its main drawback, because they contain curved fullerene-like sheets, which are interconnected and form one three-dimensional structure. The porosity of VPCs is characterised using a simple geometrical method proposed by Bhattacharya and Gubbins. In order to confirm the reality of the obtained new model carbons and their usefulness for modelling of adsorption phenomena, Monte Carlo simulations of argon adsorption on them are performed. The obtained isotherms are analysed using standard adsorption methods like αs-plots, adsorption potential distributions curves and Dubinin-Astakhov model. The results reveal a close relationship between the systematic changes in the porosity and the adsorption properties. The observed regularities correspond with experimental observations and theoretical studies.

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Section: Porosity Of Vpcsmentioning

confidence: 99%

“…the probabilities of finding the pores having the given effective diameter (d ef f ) − P (d ef f )). The integral curves connected with the histograms were also calculated [46]:…”

Section: Porosity Of Vpcsmentioning

confidence: 99%

“…The obtained histograms were also used to calculate the average size of the pores accessible for argon atoms (d ef f,acc,av ) [46]:…”

Section: Porosity Of Vpcsmentioning

confidence: 99%

Section: Porosity Of Vpcsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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