DFT simulations find that CO2 guests in sI hydrates align parallel to large-cage hexagonal faces under pressure and rotate to spread energy changes, unlike rigid methane, producing distinct mechanical properties.
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Atomistic Modeling of Methane and Carbon Dioxide Structure I Gas Hydrates Under Pressure: Guest Effects and Properties
DFT simulations find that CO2 guests in sI hydrates align parallel to large-cage hexagonal faces under pressure and rotate to spread energy changes, unlike rigid methane, producing distinct mechanical properties.