Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores
| Autor: | Sadanandam Namsani, Aman Sharma, Jayant K. Singh |
|---|---|
| Rok vydání: | 2014 |
| Předmět: |
Chemistry
General Chemical Engineering Diffusion Inorganic chemistry Thermodynamics General Chemistry Condensed Matter Physics Methane Nanopore Molecular dynamics chemistry.chemical_compound Adsorption Montmorillonite Modeling and Simulation Molecule General Materials Science Layer (electronics) Information Systems |
| Zdroj: | Molecular Simulation. 41:414-422 |
| ISSN: | 1029-0435 0892-7022 |
| Popis: | We studied the structural and dynamical properties of methane and ethane in montmorillonite (MMT) slit pore of sizes 10, 20 and 30 A using grand canonical Monte Carlo and classical molecular dynamics (MD) simulations. The isotherm, at 298.15 K, is generated for pressures up to 60 bar. The molecules preferentially adsorb at the surface as indicated by the density profile. In case of methane, we observe only a single layer, at the pore wall, whose density increases with increasing pressure. However, ethane also displays a second layer, though of low density in case of pore widths 20 and 30 A. In-plane self-diffusion coefficient, D‖, of methane and ethane is of the order of 10− 6 m2/s. At low pressure, D‖ increases significantly with the pore size. However, D‖ decreases rapidly with increasing pressure. Furthermore, the effect of pore size on D‖ diminishes at high pressure. Ideal adsorbed solution theory is used to understand the adsorption behaviour of the binary mixture of methane (80%) and ethane (20%) ... |
| Databáze: | OpenAIRE |
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