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Theoretical study of CH4 intercalation in sI clathrate hydrates for energy storage
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DOI：10.1016/j.fluid.2026.114751.png)
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Abstract
En 中文
• DFT calculations are compared with previous Monte Carlo simulations. • One methane molecule per cavity is the most stable configuration found. • New electronic densities of states for the clathrate hydrate are calculated. • Favourable interaction energies of methane in the structure are found. • Agreement between Monte Carlo based surface adsorption model and DFT.
Keywords:
DFT calculations
Monte Carlo simulations
clathrate hydrates
methane intercalation
electronic density of states
Journal
IF:
2.7
Papers:
339
Citations:
1.5W
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Cited Papers