The paper shows, by molecular simulations, that a CNT (9,9) carbon nanotube allows very efficient separation of nitrogen oxides (NO ) from N, 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 NO and NO, 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 at = 298 K, an adsorption/reaction selectivity between NO and N can reach values up to 3 × 10.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8280629 | PMC |
| http://dx.doi.org/10.1021/acsomega.1c01459 | DOI Listing |
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