Abstract
The adsorption of terephthalic acid (TPA) from aqueous solution by MIL-53(Cr), MIL-101(Cr) and MIL-100(Cr) metal organic frameworks is investigated by using molecular dynamic simulation at ambient temperature and pressure. The simulation results indicated that MIL-101(Cr) and MIL-53(Cr) had the highest (1585.12 mg/g) and lowest (367.45 mg/g) adsorption of TPA, respectively; and it was depended very much on the surface area as well as the porosity of the structure. Also, the adsorption mechanism of TPA in MIL-53(Cr), MIL-101(Cr), and MIL-100(Cr) was investigated. The results indicated that at the beginning of the adsorption, TPA molecules were placed next to the wall structure due to the π-π bonding between the carbon rings of structure and TPA molecule and then by hydrogen bonds and π-π bonds between the TPA molecules, the free volume inside the MOF structure is filled. In addition, the effects of metal atoms of V, Al, Fe and Cr in the MIL-53 on the adsorption and diffusion of TPA are investigated. The results show that the highest adsorption and diffusion coefficient of TPA are 438.14 mg/g and 10.06×10-10 m2/s which are belong to MIL-53(V) and MIL-53(Fe), respectively.
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