Virtual Porous Carbons

Terzyk, Artur P.; Furmaniak, Sylwester; Gauden, Piotr A.; Harris, Peter; Kowalczyk, Piotr

doi:10.1016/b978-0-08-097744-7.00003-x

Cited by 26 publications

(47 citation statements)

References 135 publications

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“…Obtained in this way VPCs models are not "flexible", either, i.e. systematic modification of their properties (like porosity) is practically impossible [3]. Also other simulation methods (based mainly on minimization of carbon structure energy and different force fields) are still used to generate new VPCs -see for example [30][31][32].…”

Section: Introductionmentioning

confidence: 99%

“…HRMC methods seem to be the most sophisticated way to generate realistic VPCs. However, they have some drawbacks [3]. For the given carbon it is possible to generate an infinitive number of replicas that are not unique.…”

Section: Introductionmentioning

confidence: 99%

“…The systematic changes in the series are caused by the changes in density of carbon atoms in the simulation box in the range 0.5-1.3 g/cm 3 . The porosity of VPCs is characterised by a simple geometric method proposed by Bhattacharya and Gubbins (BG) [48].…”

Section: Introductionmentioning

confidence: 99%

“…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%

“…The VPCs based on above mentioned Harris model were successfully used in numerous papers of the author and the co-workers for modelling the adsorption properties of activated carbons [3,[33][34][35][36][37][38][39][40][41][42][43]. Harris et al [15][16][17][18][19][20][21] proposed their model basing on the studies of typical non-graphitizing microporous carbons using high-resolution transmission electron microscopy (HRTEM).…”

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: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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Cure kinetics and mechanical properties of carbonized chicken feather reinforced styrene butadiene rubber composites

Saranya

Rajesh

Mathew

2023

J of Applied Polymer Sci

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Polymers are part and parcel of our life and society due to the immense applications resulting from their unique properties. High performing products based on bio feed stocks have gained special attention compared to non‐renewable resources. In the present research work, carbon black (CCF) prepared from waste chicken feathers has been used as reinforcement in styrene butadiene rubber (SBR). Cure kinetics of SBR‐CCF composites and their mechanical properties have been evaluated with respect to loading of filler and concentration of dicumyl peroxide crosslinking agent. The cure reaction of all compounds obeys first order kinetics and the rate constants increase with filler loading as well as temperature. A decrease in energy of activation of cure has been noted with increase of loading of CCF filler, which assists for an increase in the rate of production of articles using the filled SBR compounds. The improvement in tensile properties with CCF has been supported by the fractography of the composites and by the crosslink density values obtained using equilibrium swelling method. The performance of the developed composites points to their applications in the area of car‐tire industry, tread rubber sector and structural applications such as drive and shaft couplings.

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First‐principles study on the CH₄ adsorption performance of Mn‐modified N‐doped graphdiyne

Chen

Zhao

Chen

et al. 2023

Int J of Quantum Chemistry

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NGDY has high‐N atom doping rate, many active sites, large pore size, outstanding thermal stability, and excellent lithium‐ion storage properties. The mixed adsorption of the Mn‐modified NGDY (Mn‐NGDY) system has been studied with the first principles approach, which shows the effects and the mechanism of action about the modified Mn atom and H2 molecules on the adsorption of CH4. From the results, more electrons are transferred from the Mn atom to the neighboring six‐membered ring, making the Mn atom positively charged and forming a strong Coulomb interaction with the substrate. There is Coulomb interaction between the first two methane molecules and Mn atoms, and CH4 molecules have strong polarization phenomenon under this interaction, which causes the surrounding CH4 molecules of the first layer (The CH4 molecules around the first two CH4 molecules) inducing polarization along the XY plane (parallel substrate), and the surrounding CH4 molecules of the second layer inducing polarization along the Z‐axis direction, which improve the adsorption properties of other CH4 molecules. In the first layer, the interaction forces of the adsorbed CH4 molecules region mainly come from the interaction forces between CH4 and the substrate, and the interaction forces between CH4 molecules dominate in the adsorption of second layer. Polarization of H2 molecules along the Z‐axis direction causes the formation of a weak negative center above it, which promotes the adsorption of CH4 molecules above it. For the 2Mn‐NGDY system, a maximum of 72 CH4 molecules and 4 H2 molecules can be adsorbed simultaneously on both sides, when the average adsorption energy and adsorption amount reach −0.169 eV and 73.41 wt%.

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Virtual Porous Carbons

Cited by 26 publications

References 135 publications

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

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

Cure kinetics and mechanical properties of carbonized chicken feather reinforced styrene butadiene rubber composites

First‐principles study on the CH₄ adsorption performance of Mn‐modified N‐doped graphdiyne

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Virtual Porous Carbons

Cited by 26 publications

References 135 publications

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

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

Cure kinetics and mechanical properties of carbonized chicken feather reinforced styrene butadiene rubber composites

First‐principles study on the CH4 adsorption performance of Mn‐modified N‐doped graphdiyne

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First‐principles study on the CH₄ adsorption performance of Mn‐modified N‐doped graphdiyne