This study aimed to investigate the adsorption of CH4, CO2, H2S at temperature of 298.15 K and pressure range of 0.1 to 30 atm, and compare the results with experimental data for MIL-47 using GCMC. The maximum CH4, CO2 and H2S adsorptions were 3.6, 10.45, and 12.57 mol.kg-1, respectively. In addition, the selectivity for binary mixtures of CH4/CO2 and CH4/H2S was calculated. The results for CH4/CO2 mixtures at 10 atm showed that: 1) MIL-47 only adsorbed CO2 in a 0.05 CH4/ 0.95 CO2 mixture, and 2) by increasing the mole fraction of CH4, the selectivity toward CO2 decreased. The results for H2S/CH4 mixture at 10 atm showed that: 1) H2S was adsorbed only in mole fractions of 0.95, 0.75, and 0.50 of H2S, and 2) the observed selectivity was about 132.7 and 63.2 at H2S mole fractions of 0.25 and 0.05, respectively. The MD simulations and RDF analyses were used to investigate 0.5 CH4/0.5 CO2 and 0.75 CH4/0.25 H2S mixtures. The results showed that the adsorption mostly occurs on the metallic part of MIL-47. We found that V and O atoms were the active adsorption sites in MIL-47. H2S and CH4 showed to have the highest and lowest levels of self-diffusions, respectively. The MD simulations were used to study the self-diffusion for mixtures across all mole fractions. In the binary mixture of 0.95 CO2/0.05 CH4, the maximum self-diffusion was 1.49×10-12 m2s-1 for CO2. The maximum self-diffusion for H2S in the mixture of 0.05 CH4/0.95 H2S was 2.62×10-10 m2s-1. Manuscript profile

This study aimed to investigate the adsorption of CH4, CO2, H2S at a temperature of 298.15 K and pressurerange of 0.1 to 30 atm, and compare the results with experimental data for MIL-47 using GCMC. Themaximum CH4, CO2 and H2S adsorptions were 3.6, 10.45, and 12.57 mol.kg-1, respectively. In addition, theselectivity for binary mixtures of CH4/CO2 and CH4/H2S was calculated. The results for CH4/CO2 mixturesat 10 atm showed that: 1) MIL-47 only adsorbed CO2 in a 0.05 CH4/ 0.95 CO2 mixture, and 2) by increasingthe mole fraction of CH4, the selectivity toward CO2 decreased. The results for H2S/CH4 mixture at 10atm showed that: 1) H2S was adsorbed only in mole fractions of 0.95, 0.75, and 0.50 of H2S, and 2)the observed selectivity was about 132.7 and 63.2 at H2S mole fractions of 0.25 and 0.05, respectively.The MD simulations and RDF analyses were used to investigate 0.5 CH4/0.5 CO2 and 0.75 CH4/0.25 H2Smixtures. The results showed that the adsorption mostly occurs on the metallic part of MIL-47. Wefound that V and O atoms were the active adsorption sites in MIL-47. H2S and CH4 showed to have thehighest and lowest levels of self-diffusions, respectively. The MD simulations were used to study the selfdiffusionfor mixtures across all mole fractions. In the binary mixture of 0.95 CO2/0.05 CH4, the maximumself-diffusion was 1.49×10-12 m2s-1 for CO2. The maximum self-diffusion for H2S in the mixture of 0.05CH4/0.95 H2S was 2.62×10-10 m2s-1. Manuscript profile

This study investigates the separation based on adsorption of the binary gas mixture of hydrogen withbiogas (gases: CO2, CH4, O2, N2) and inert gases (gases: He, Ne, and Ar) using single-walled ((7,7), (15,15),(29,29), (44,44), (58,58) and (73,73) SWBNNTs), double-walled ((11,11)@(15,15), (7,7)@(22,22) DWBNNTs)and triple walled ((8,8)@(11,11)@(15,15) and (7,7)@(15,15)@(22,22) TWBNNTs) boron nitridenanotubes via the grand canonical Monte Carlo (GCMC) simulation. Two models, namely, spherical andsite-site models, are employed for gas. Two conditions are used for the SWBNNTs, i.e., SWBNNTs withatomic charges and SWBNNTs without atomic charges. This paper also examines the impact of nanotubediameters on binary mixture adsorption. The results indicate that considering the H2/gas separation inthe studied BNNTs, the H2 separation from He and the H2 separation from Ar have the maximum andminimum selectivity values, respectively. Also, with increasing pressure and temperature, the values ofthe H2/He selectivity in the studied BNNTs decrease. Manuscript profile