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The paper shows, by molecular simulations, that a CNT (9,9) carbon nanotube allows very efficient separation of nitrogen oxides (NO  x  ) from N 2 , that has in good approximation properties of the complete air mixture. Gibbs ensemble Monte Carlo simulations are used to describe the adsorption. The permanent chemical reaction between N 2 O 4 and NO 2 , which occurs simultaneously to adsorption, is treated by the reactive Monte Carlo simulation. A very high selectivity has been found. For a low pressure and a T = 298 K, an adsorption/reaction selectivity between NO  x  and N 2 can reach values up to 3 × 10 3 .

acs omega

Adsorption and the Chemical Reaction N2O4 ↔ 2NO2 in the Presence of N2 in a Gas Phase Connected with a Carbon Nanotube