tIn the present work, the supercritical fluid extraction (SFE) process was utilized to reactivate deac-tivated NaX zeolite with bi and tri aromatic contaminants (naphthalene and anthracene). In thisdirection, different parameters including extraction static time (30–120 min), extraction pressure(80–350 bar), extraction temperature (323.15–373.15 K) and using two common and polar modifiers,methanol and dichloromethane, were investigated. The obtained results show that the optimum param-eters were extraction pressure and temperature of 350 bar and 373.15, respectively as well as statictime of 90 min to have the highest extraction value. However, modifiers did not display any sig-nificant influence on extraction efficiency. In addition, molecular dynamics simulations have beencarried out to provide an atomic description of the supercritical carbon dioxide behavior with con-taminants trapped inside NaX zeolite. The force field parameters were chosen carefully to examineself-diffusion coefficient of sorbates over a wide range of loading, temperature, and pressure. The sim-ulated self-diffusivity was found to be in a reasonable agreement with the corresponding experimentaldata which evaluate the effectiveness of proposed calculation method and force field accuracy. Allinvolved calculations were performed in time period 6 ns and repeated calculations have been doneat least two times to confirm the results and applied average values, which made the results beingreliable.

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