Molecular Selectivity of CH4–C2H6 Mixed Hydrates: A GCMC Study

In this paper, we report the first grand canonical Monte Carlo simulation study aiming at characterizing competitive trapping of CH4 and C2H6 molecules into clathrate hydrates under temperature conditions typical those encountered surface Titan. Various compositions fluid in contact with phase have been considered simulations, including pure methane, ethane, mixed fluids made various methane/ethane ratios. The isotherms obtained from simulations clearly show that ethane can be enclathrated lower pressures than methane molecules. addition, they provide evidence occupy both small large cages lattice, whereas a strong preference for cages, accordance experimental conclusions. However, increasing pressure may also lead to clathrates, leading possible competition between these high pressure, if are concomitantly present phase. abovementioned features could strongly influence composition phase, which might thus impoverished before starts getting trapped clathrate. conclusion depends on structure simulations.