Zohreh Ahadi
Department of Science and Engineering, Abhar branch, Islamic Azad University, Abhar, Iran.
[ 1 ] - Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory
The present paper aims to investigate the role of open metal site metal-organic frameworks (MOFs) on hydrogen adsorptivity using periodic boundary condition (PBC) density functional theory (DFT). Hence, MIL-47-M (M = V and Fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. Four different chemical sites were identified in every cluster sect...
[ 2 ] - Dynamics and Separation-based Adsorption of Binary Mixtures of CH4, CO2 and H2S on MIL-47: GCMC and MD Studies
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. Th...
[ 3 ] - Separation-Based Adsorption of H2 from Binary Mixtures inside Single, Double, Triple Walled Boron-Nitride Nanotubes: A Grand- Canonical Monte-Carlo Study
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) ...
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