Journal
MICROPOROUS AND MESOPOROUS MATERIALS
Volume 335, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.micromeso.2022.111783
Keywords
Metal organic frameworks; Hydrogen sulfide; Methane; Diffusion; Molecular dynamics simulations
Categories
Funding
- Thailand Science Research and Innovation Fund Chulalongkorn University [CU_FRB65_bcg(38)_217_62_02]
- Computational Sciences and Engineering Center (CSEc), SLRI, Thailand under Science, Research, and Innovation Fund (SRI Fund), 2021
- Department of Applied Physics, Faculty of Engineering, Rajamangala University of Technology ISAN, Khon Kaen Campus, Thailand
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This study investigated the loading dependence of self-diffusion coefficient, diffusion selectivity, and structural properties of pure CH4, H2S, and their mixtures in MIL-47(V) material using MD simulations. The preferential adsorption sites and molecular structures of gas molecules in the lattice were determined, and the diffusion behavior of gas molecules in the lattice was further studied. The findings were examined and compared to previous research.
The loading dependence of self-diffusion coefficient (D-s), diffusion selectivity (s(diff)), and structural properties of pure CH4, H2S, and their mixtures in MIL-47(V) material were investigated using Molecular Dynamics (MD) simulations. The preferential adsorption sites of gas molecules in the lattice, as well as the molecular structure of gases were determined using Radial Distribution Functions (RDFs). The diffusion behavior of gas molecules diffusing in the lattice was further investigated utilizing the 2D probability density plots and free energy profiles derived by the Histogram Sampling method. Furthermore, the findings of our computational study are examined and compared to previous research.
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