Prediction of carbon dioxide permeability in carbon slit pores

Simulation of Pore Width and Pore Charge Effects on Selectivities of CO2 vs. H2 from a Syngas-like Mixture in Carbon Mesopores

“…The pore width had no effect on these coefficients. These self-diffusion coefficients of CO 2 are in the range 10 -7 m 2 /s, similar to those along a graphite surface [17], and much faster than in micro pores ( <10 Å) where values have been reported in the range 10 -9 m 2 /s [11]. The self-diffusion coefficient of H 2 is also comparable to that along a graphite surface [17].…”

“…Several experimental and simulation studies have been devoted to the understanding of adsorption of single component CO 2 or H 2 on carbon based material such as activated carbon and graphite [6][7][8][9][10][11][12][13]. Adsorption and diffusion of single component H 2 on graphite have also been measured experimentally [10,14].…”

Fast mass transport of oil and supercritical carbon dioxide through organic nanopores in shale

“…Lim et al [38] examined the performance of a one-site CO 2 model and five three-site CO 2 models, and reported that the one-site model may overestimate the adsorption isotherms of CO 2 in carbon slit pores and underpredict its diffusivity. Therefore, the three-site linear model used by Nguyen et al [39], which provides the best agreement with experimental data [38], are recommended for future studies. For the interactions between different species, we calculated the LJ potential parameters through the Lorentz-Berthelot combining rules.…”

“…Lim et al [38,66] predicted methane and carbon dioxide permeability in carbonaceous slit from adsorption isotherms and diffusivities obtained through grand canonical Monte Carlo (GCMC) simulation and equilibrium molecular dynamics (EMD), respectively. They suggested that the permeability computed for slitshaped pores with apertures ranging 0.65-0.75 nm far exceed that measured for practical membrane systems and the reason should be attributed to pore mouth constrictions and distortions in the porous carbon.…”

Adsorption and separation of CO2/CH4 mixtures using nanoporous adsorbents by molecular simulation

“…Lim predicted adsorption isotherms and diffusivities of CO 2 in the slit pore by GCMC and found the permeability within the slit pore is more strongly influenced by adsorption isotherms than by diffusion [6]. Vanin studied the adsorption of methane in carbon pores with rectangular, square, triangular, and circular cross sections by the Monte Carlo method in a grand canonical ensemble to research the forming of monolayer of methane molecules in different structure pores [7].…”