Molecular Simulation Study of the Adsorption and Diffusion Properties of Terephthalic Acid in Various Metal Organic Frameworks
| Autor: | H. Hassani Bidaroni, Ali Bigdeli, Ahmad Khoshgard, Somayeh Tourani, Farhad Khorasheh |
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| Rok vydání: | 2019 |
| Předmět: |
Terephthalic acid
Polymers and Plastics Diffusion Metal ions in aqueous solution Inorganic chemistry 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Metal Molecular dynamics chemistry.chemical_compound Adsorption chemistry visual_art Materials Chemistry visual_art.visual_art_medium Molecule Metal-organic framework 0210 nano-technology |
| Zdroj: | Journal of Inorganic and Organometallic Polymers and Materials. 30:1643-1652 |
| ISSN: | 1574-1451 1574-1443 |
| DOI: | 10.1007/s10904-019-01323-9 |
| Popis: | Adsorption and diffusion of terephthalic acid (TPA) molecules in metal organic frameworks of MIL-101(Cr), MIL-100(Cr), Cu-BTC, DUT-23(Cu), UIO-66 and UMCM-2 from water are investigated by using molecular simulation at ambient temperature and pressure. The simulation results indicated that UMCM-2 and UIO-66 have the greatest (1894.19 mg/g) and the lowest (199.67 mg/g) TPA adsorption, respectively, and diffusion coefficients of TPA in MIL-101(Cr) (12.10 × 10−10 m2/s) and UMCM-2 (9.70 × 10−10 m2/s) are higher than the others. Also, MIL-101(Cr) is modified with other metal ions such as Al, Fe, Mn and V, due to having the highest diffusion coefficient and acceptable adsorption amount of TPA, and then their adsorption and diffusion properties for TPA molecules are investigated. According to simulation results, the adsorption and diffusion of TPA is changed by changing metal cations in MIL-101(M) structure and MIL-101(A1) structure is the best absorbent with the TPA adsorption and diffusion coefficient 1869.78 mg/g and 15.51 × 10−10 m2/s, respectively. |
| Databáze: | OpenAIRE |
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