Industrial wastewater treatment
- Theoretical (MD simulation) and Exprimental study of adsorptive removal of a group of aromatic Volatile Organic Compounds (VOCs) from industerial waste water using MOF-199
- Effective removal of pollutants from industrial wastewater in order to restore these waters to the cycle of use and also from the environmental point of view is very important. In this study, using molecular dynamics simulation (MD), the phenomenology of molecular-level adsorption on benzene, aniline and benzonitrile contaminants was investigated by NAMD software and BTEX adsorption experiment was performed on MOF-199 nano-adsorbent. In the simulation, qualitative and quantitative analyzes for the phenomenology of the adsorption process have been used. In qualitative analysis, the implementation of equilibrium simulations in the conditions of NVT and a temperature of 298 Kelvin is 10 ns, in order to observe the free movement of pollutant molecules The MOF-199 holes are used. In quantitative analyzes, using the “statistical purturbation theory” method, PMF or the free energy profile of the movement of these molecules was calculated in 7 directions in two types of holes, which allowed the presence of molecules (in terms of size) in them. The results indicate that the adsorption site varies depending on the type of pollutant molecule. Comparison between free energy minima shows that, in the case of benzene, the best way to adsorb it in the upper hole, and for aniline, the most suitable pathway is the central hole. In the case of benzonitrile, the lowest amount of free energy occurs inside the upper hole. In experimental section, the MOF-199 was first synthesized by hydrothermal method and characterized by XRD, FE-SEM and BET analyzes. Then, a bathing test with NPT conditions in the laboratory on BTEX, which is an indicator of pollutants, was used and the HPLC technique was used for analysis, which confirmed the experimental results of both absorption and the equilibrium adsorption isotherms at 298 Kelvin ranked. According to the results, the BTEX adsorption isotherm by the MOF-199 discussed with Langmuir isotherm and Freundlich. By comparing the values of the maximum adsorption capacity (qmax) of compounds, it can be seen that the amount of MOF-199 adsorption capacity for benzene and xylene was 108. 695 (mg/g), and then for ethylbenzene and toluene, respectively, were 107.526 and 83.333 (mg/g) respectively.
- Key word: industrial waste water, BTEX, adsorption, MOF-199, molecular dynamics simulation
Thesis Submitted in Partial Fulfillment of the Requirements for the Degree of Master of Science (M.Sc.) in Nanomaterials Engineering. Materials and Energy Research Center (MERC), Iran.
- Supervisor: Dr. Ali Khanlarkhani – Dr. Mahmood Kazemzad
- Advisor: Dr.Behzad Aghabarari
- By: Masoomeh Ghiasabadi Farahani
- Submission No.: