I want to study the behavior of H-ZSM5 and Cu-Zsm5 catalysts in SCR of NOx using molecular simulation. The plan is to investigate diffusion and adsorption phenomena. Is anyone familiar with this topic? I'm wondering about the feasibility of this study.
Tnx for the reply. As u may know diffusion and adsorption are two steps of the catalytic processes. I thought that I could study the mentioned catalysts' behavior in the reaction from these views. U mean it will not be logical to investigate sorption and diffusion for these catalysts?
Sheida,
I don't know about your material in special, but yes, you could use MD or as Javad said, Monte Carlo simulations. You should pay attention to the time and space scales. How long does those phenomea usually take to be completed? The MD simulations normally go up to milliseconds.
Kind Regards
Danilo
Danilo,
I performed 100 Ps NPT runs in pressure of 0.0001 GPa, then 150 Ps NVT for equibliration, and finally 1 Ns NVE run. the results of the last simulation are utilized for analyzing of MSD.
Danilo & Javad,
I appreciate ur cmnts; however, Indeed I got knew that I've applied MD & MC simulation for studying diffusion and adsorption. Nevertheless, the question is about the accuracy or logically of the study.
I performed some runs for diff. and sorption of the catalysts in which the results show larger diffusion value for Cu-ZSM5 compared to H-ZSM5. I 'm wondering if I could relate this result to the catalyst performance in SCR of NOx which is higher for Cu-ZSM or not?
Furthermore, I should be noted that the diffusion values are somewhat large (about 3000-10000 squared Angstrom per Picosecond).
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