A pore network model for diffusion in nanoporous carbons: Validation by molecular dynamics simulation

Cai, Qiong; Buts, A.; Seaton, Nigel A.; Biggs, Mark J.

doi:10.1016/j.ces.2008.03.032

Cited by 36 publications

(30 citation statements)

References 46 publications

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“…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%

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%

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

Furmaniak¹

2013

CMST

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“…Molecular dynamics (MD) simulation (Cai et al, 2008) is used in this study to investigate 84 thermo-physical properties of anatase and rutile TiO2 nanoparticles. Simulations were 85 performed for initially spherical particles with diameter ranging from 2 to 6 nm and for 86 different temperatures in the range from 300 to 3000 K. Thermodynamic and structural 87 properties, including radial distribution functions and surface energy for anatase and rutile 88 polymorphs are reported for different particle sizes as a function of temperature.…”

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confidence: 99%

Effects of heat treatment on the atomic structure and surface energy of rutile and anatase TiO2 nanoparticles under vacuum and water environments

Okeke

Hammond

Antony

2016

Chemical Engineering Science

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10Nanomaterials have become a widely used group of materials in many chemical engineering 11 applications owing to their ability to provide an enhanced level of functional properties 12 compared to their crystalline and bulk counterparts. Here we report fundamental level 13 advancements on how the anatase and rutile phase of TiO2 nanoparticles chemo-thermally 14 respond between room temperature and the melting temperature under both vacuum and water 15 environments. The current study is based on using molecular dynamics (MD) simulations. We 16 present results on the equilibrium crystal morphology of these phases, structural and surface 17 energy of TiO2 nanoparticles in the size range of 2-6 nm under different temperatures. 18Thermodynamic and structural properties, in the form of potential energy and Radial 19Distribution Functions (RDF's) respectively, are calculated for both forms of TiO2 20 nanoparticles. The temperature associated with the melting transition increased with an 21 increase in the particle size in both the phases. The potential energy change associated with 22 the melting transition for anatase was seen to be less than that for rutile nanoparticles. Also 23 the temperature at which the RDF's began to stretch and broaden was observed to be lower for

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“…As such the network model [30][31][32] will be adopted, which, in its general form, is adequate for interpreting the derived porosity values. In this model it is assumed that pores are connected through channels and pores plus channels are referred as a network.…”

Section: Comparison Of the Resultsmentioning

confidence: 99%

A comparative study of the porosity of doped graphites by small angle neutron scattering, nitrogen adsorption and helium pycnometry

Mergia¹,

Stefanopoulos²,

Ordás³

et al. 2010

Microporous and Mesoporous Materials

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A pore network model for diffusion in nanoporous carbons: Validation by molecular dynamics simulation

Cited by 36 publications

References 46 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

Effects of heat treatment on the atomic structure and surface energy of rutile and anatase TiO2 nanoparticles under vacuum and water environments

A comparative study of the porosity of doped graphites by small angle neutron scattering, nitrogen adsorption and helium pycnometry

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