2003
DOI: 10.1260/026361703769645753
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Pore Characterization of Carbonaceous Materials by DFT and GCMC Simulations: A Review

Abstract: ABSTRACT:A review is given of the pore characterization of carbonaceous materials, including activated carbon, carbon fibres, carbon nanotubes, etc., using adsorption techniques. Since the pores of carbon media are mostly of molecular dimensions, the appropriate modern tools for the analysis of adsorption isotherms are grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT). These techniques are presented and applications of such tools in the derivation of pore-size distribution high… Show more

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Cited by 154 publications
(86 citation statements)
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“…The molecular parameters for CO 2 proposed by Harris and Yung [8] are shown in Table 1 while the collision diameter (σ N-N ) and energy well depth (ε N-N /k) for nitrogen are 3.615 Å and 101.5 K, respectively. The interaction energy between sites i and j on two molecules (φij) is calculated using the Lennard-Jones 12-6 equation [9].…”
Section: Fluid Modelmentioning
confidence: 99%
See 1 more Smart Citation
“…The molecular parameters for CO 2 proposed by Harris and Yung [8] are shown in Table 1 while the collision diameter (σ N-N ) and energy well depth (ε N-N /k) for nitrogen are 3.615 Å and 101.5 K, respectively. The interaction energy between sites i and j on two molecules (φij) is calculated using the Lennard-Jones 12-6 equation [9].…”
Section: Fluid Modelmentioning
confidence: 99%
“…They are assumed to be either infinite slit pores [2]- [3] or infinite cylindrical pores [4]. However, the infinite pore model is too ideal to reflect the adsorption behavior of activated carbon whose length is finite [5] and it contains functional groups on the basal graphene layers [6].…”
Section: Introductionmentioning
confidence: 99%
“…For a detailed analysis see [19]. Over the last three decades a vast number of papers have been published describing the development, modification, and application of adsorption integral equation methods for PSD determination (For a review see [20] or [21]). An advantage these methods have over the classical approaches is their applicability across both micropore and mesopore ranges.…”
Section: Introductionmentioning
confidence: 99%
“…In addition to this, pore connectivity is not considered in PSD determination models, effect of functional groups and their distribution on the surface is ignored and interaction between neighbouring pores is neglected. Hence, calculated PSD must be regarded as "effective pore size distribution" [2]. Despite the above shortcomings and simplifying assumptions, adsorption based PSD determination methods are still considered powerful tools for PSD determination.…”
Section: Introductionmentioning
confidence: 99%
“…The density functional theory correlates the whole system energy (Grand Potential Energy or GPE) as a function of particle density distribution within the system. The particular density distribution of particles that minimizes the GPE is considered to be the equilibrium density distribution [2]. DFT calculations require considerably less computational time than MD or MC methods, and yields equivalent equilibrium predictions.…”
Section: Introductionmentioning
confidence: 99%