Fundamental studies of methyl iodide adsorption in DABCO impregnated activated carbons

Carmelo Herdes, Claudia Prosenjak, Silvia Román, Erich A. Müller

Research output: Contribution to journalArticlepeer-review

15 Citations (SciVal)


Methyl iodide capture from a water vapor stream using 1,4-diazabicyclo[2.2. 2]octane (DABCO)-impregnated activated carbons is, for the first time, fundamentally described here on the atomic level by means of both molecular dynamics and grand canonical Monte Carlo simulations. A molecular dynamics annealing strategy was adopted to mimic the DABCO experimental impregnation procedure in a selected slitlike carbon pore. Predictions, restricted to the micropore region, are made about the adsorption isotherms of methyl iodide, water, and nitrogen on both impregnated and bare activated carbon models. Experimental and simulated nitrogen adsorption isotherms are compared for the validation of the impregnation strategy. Selectivity analyses of the preferential adsorption toward methyl iodide over water are also reported. These simulated adsorption isotherms sum up to previous experimental studies to provide an enhanced picture for this adsorption system of widespread use at nuclear plant HVAC facilities for the capture of radioactive iodine compounds.

Original languageEnglish
Pages (from-to)6849-6855
Number of pages7
Issue number23
Publication statusPublished - 11 Jun 2013


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