Abstract
The effect of partial charges on guest-molecules in hydrates of structure I and II have been examined for H2S, CO2 and SO2 using Monte Carlo-simulations. The simulations indicate that Langmuir-constants for molecules with an average positive charge exposed towards the cavity-walls increases when compared to the corresponding models without charges. The opposite result is observed for molecules with a average negative charge exposed to the cavity-walls. Guest-guestinteractions increases the Langmuir-constants for both types but the effect is relatively larger for H2S than CO2 and SO2
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