Despite the Chemical Warfare Convention of 1993, Chemical Warfare Agents are still being used by terrorist groups with most recently the incidents which occurred in the Middle East. Since World War I, CWAs have been captured by adsorption in gas masks filled with active carbons. Today’s protection devices still use active carbons, often impregnated with a mixture of nanoparticles of metal or metal oxides, which are used as specific adsorption sites for targeted highly toxic molecules. While this topic has been explored intensively using various experimental approaches, only a few papers have been reported so far computationally. Indeed there is a need to combine diverse atomistic simulation tools (force field and/or quantum based techniques) to gain a deeper understanding of the interactions that drive the adsorption phenomena in the CWA/active carbon systems and to further predict the influence of several parameters including temperature and humidity on the performances of the active carbons. This computational work will be undertaken in tandem with an experimentalist partner expert in the field of adsorption.  This project is funded by the national DGA.

To apply, please contact Prof. G. Maurin, Institut Charles Gerhardt UMR CNRS 5253, Université Montpellier, France, email : [email protected],