Virtual porous carbons: what they are and what they can be used for

Biggs, Mark J.; Buts, A.

doi:10.1080/08927020600836242

Cited by 62 publications

(48 citation statements)

References 65 publications

(108 reference statements)

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“…For example, if the desired PSD is localized only to the periphery of a carbon particle [11,12], a rapid degradation in its performance would be likely as it wears during use. Molecular and other models derived from properties of macroscopic volumes of a carbon [13,14] are also less meaningful if spatial variation in the pore structure exists.…”

Section: Introductionmentioning

confidence: 99%

Control of the pore size distribution and its spatial homogeneity in particulate activated carbon

Sedghi

Madani

et al. 2014

Carbon

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There are circumstances where it is desirable to achieve a particular, optimal, pore size distribution (PSD) in a carbon, including in the molecular sieving, gas storage, CO 2 -capture and electrochemical energy storage.Activation protocols that cycle a carbon a number of times between a lowtemperature oxygen chemisorption process and a higher temperature pyrolysis process have been proposed as a means of yielding such desired PSDs. However, it is shown here that for PFA-based char particles of ~100 μ m in size, only the super-micropores are substantially developed under such an activation protocol, with the ultra-micropores being substantially un-touched. It is also shown that a typical CO 2 -activation process yields similar control over PSD development. As this process is nearly 15 times faster than the cyclic-O 2 protocol and yields larger pore volumes and areas for a given level of conversion, it is to be preferred unless spatial homogeneous porosity within the particles is also desired. If such homogeneity is desired, it is shown here that CO 2 activation should continue to be used but at a rate of around one-tenth the typical; this slow rate also has the advantage of producing pore volumes and areas substantially greater than those obtained using the other activation protocols.

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Section: Introductionmentioning

confidence: 99%

Control of the pore size distribution and its spatial homogeneity in particulate activated carbon

Sedghi

Madani

et al. 2014

Carbon

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“…It is used "to describe computer-based molecular models of nanoporous carbons that go beyond the ubiquitous slit pore model and seek to engage with the geometric, topological and chemical heterogeneity that characterises almost every form of nanoporous carbon" [1]. Different VPC models were proposed [1][2][3]. The most popular VPC models were proposed by Biggs et al [1,[4][5][6][7], Do et al [8][9][10][11][12][13][14], and Harris et al [15][16][17][18][19][20][21].…”

Section: Introductionmentioning

confidence: 99%

“…Different VPC models were proposed [1][2][3]. The most popular VPC models were proposed by Biggs et al [1,[4][5][6][7], Do et al [8][9][10][11][12][13][14], and Harris et al [15][16][17][18][19][20][21]. VPCs are also generated using a combination of experimental diffraction data and Monte Carlo simulations (reverse Monte Carlo (RMC) or hybrid reverse Monte Carlo (HRMC) techniques) -see for example [22][23][24][25][26][27][28][29].…”

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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“…Based on the knowledge gained from experiments, simulation methods have been widely developed to model and characterize the nanostructures of carbon [33][34][35][36][37][38][39][40][41]. There are mainly two types of modeling approaches to build structures of nanoporous carbon materials, namely reconstruction methods and mimetic methods.…”

Section: Introductionmentioning

confidence: 99%