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Grand canonical Monte Carlo simulations of pore structure influence on methane adsorption in micro-porous carbons with applications to coal and shale systems
| Content Provider | Semantic Scholar |
|---|---|
| Author | Yao, Wenhui Li, Jingsheng Li, Aifen Sun, Yang Zhang, Hai Songa, Wenhui Yaoa, Jun Mab, Jingsheng Lic, Yang Suna, Hai |
| Copyright Year | 2017 |
| Abstract | 12 Coal and shale are strong heterogeneous anisotropic media involving nanoscale 13 pore size and variance of microstructure. The complexity of methane adsorption is 14 expressed both in diverse chemical properties and confined pore structures. In this study, 15 Grand canonical Monte Carlo simulations were carried out to assess the influence of 16 pore structure on methane adsorption at temperature 318 K, 333 K and pressure up to 17 20 MPa. The pore radii of physical carbon-based model range from 0.55 nm to 1.15 nm 18 at the step of 0.1 nm. Simulated results indicate that the excess adsorption isotherms 19 and maximum excess adsorption density are notably different for different pore 20 structures. The triangle pore exhibits largest value of maximum excess adsorption 21 density followed by the slit pore, circle pore and square pore. The maximum excess 22 adsorption density is larger than 6×103 mol/m3 at simulated temperatures for triangle 23 pore with pore radius less than 1 nm. The excess adsorption amount first increases with 24 the increase of pressure and then decreases when the pressure is larger than 7.5 MPa 25 for slit pore and 5 MPa for the circle pore, triangle pore and square pore. The excess 26 adsorption amount for circle pore and square pore drops down to to negative value when 27 the pressure is larger than 12.5 MPa while the excess adsorption amount stays above 28 zero across simulated pressure for the slit pore and triangle pore. The adsorption 29 isotherms of micro-porous carbons were obtained by superposition of simulated 30 adsorption isotherms based on the pore size distribution and were compared with coal 31 samples experimental data gathered from the same temperature. The experimental 32 isotherm is more close to slit pore excess isotherm and predicted excess isotherms based 33 on circle pore and square pore under-estimate excess adsorption capacity. 34 |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://pureapps2.hw.ac.uk/ws/portalfiles/portal/16069929/Grand_canonical_Monte_Carlo_simulations_of_pore_structure_influence_on_methane_adsorption_in_micro_porous_carbons_with_applications_to_coal_and_shale_systems_1_.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
