Table 1 Total system energy, and adsorption energy between H2S, SO2, CO2 and NO2 gas in reaction with MIL-100(Fe) before and after molecular dynamics simulation.

From: Molecular dynamics insights into the adsorption mechanism of acidic gases over iron based metal organic frameworks

system

Adsorption Energy (Kcal/mol)

Total Energy (Kcal/mol)

MIL-100(Fe)/H2S

−49.28

−100.78

MIL-100(Fe)/SO2

−26.89

−87.83

MIL-100(Fe)/CO2

−15.35

−57.40

MIL100-(Fe)/NO2

−18.40

−67.97

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