Hi there,

At the moment i am dealing with gas/vapour adsorbents (preconcentrators) for trace substances in the air. This is necessary due to the fact that a lot of substances cannot be detected (by e.g. GCMS) as long as their concentration unterruns the ppb/ppq region. The basic idea is to tailor an adsorbent that allows the specific adsorbtion (physisorption) of a substance (by shape complementarity or non-covalent interactions) and its release after a heating ramp. This heating will release the accumulated substance on the adsorbent.

I want to carry out some adsorption modelling of vapour traces (e.g. Xylenes and Nitrobenzenes) on different metal organic frameworks (MOFs). If the method proves to be good, i want to use it in order to screen a MOF library with respect to vapour adsorption. The question arising is: How do i put this dilution fact into an atomistic model. In the literature, they simply employed the sorption module to calculate henry constants and adsorption isotherms in order to determine sorption trends for these trace materials. However, this model does not accomodate for the fact that there are other competing substances (like nitrogen, cabon dioxide or water) in the air. Does anybody know, how one could combine MD and GCMC in order to describe the specific contentration factor of such sorbent materials?

Thank you in advance!

Literature:

(1) Greathouse, J. a; Ockwig, N. W.; Criscenti, L. J.; Guilinger, T. R.; Pohl, P.; Allendorf, M. D. Physical chemistry chemical physics : PCCP 2010, 12, 12621-9.

(2) Xiong, R.; Odbadrakh, K.; Michalkova, A.; Luna, J. P.; Petrova, T.; Keffer, D. J.; Nicholson, D. M.; Fuentes-Cabrera, M. a.; Lewis, J. P.; Leszczynski, J. Sensors and Actuators B: Chemical 2010, 148, 459-468.

(3) Wilmer, C. E.; Leaf, M.; Lee, C. Y.; Farha, O. K.; Hauser, B. G.; Hupp, J. T.; Snurr, R. Q. Nature Chemistry 2011, 1-7.