Tailoring zirconium-based metal organic frameworks for enhancing hydrophilic/hydrophobic characteristics: simulation and experimental investigation
This article focuses on Grand Canonical Monte Carlo (GCMC) simulation to tailor zirconium-based metal organic frameworks (MOFs) such as UiO-66 (Zr) and MOF-801(Zr). The hydrophilic functional group such as amine (–NH2), hydroxyl (–OH) and pyridine (-C5H5N) and the hydrophobic functional group such a...
| Main Authors: | , |
|---|---|
| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2022
|
| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/159945 |
| _version_ | 1826109522383470592 |
|---|---|
| author | Han, Bo Chakraborty, Anutosh |
| author2 | School of Mechanical and Aerospace Engineering |
| author_facet | School of Mechanical and Aerospace Engineering Han, Bo Chakraborty, Anutosh |
| author_sort | Han, Bo |
| collection | NTU |
| description | This article focuses on Grand Canonical Monte Carlo (GCMC) simulation to tailor zirconium-based metal organic frameworks (MOFs) such as UiO-66 (Zr) and MOF-801(Zr). The hydrophilic functional group such as amine (–NH2), hydroxyl (–OH) and pyridine (-C5H5N) and the hydrophobic functional group such as methyl (–CH3) are studied by GCMC simulation. The water adsorption on these functionalized MOFs is calculated within a wide temperature range (25–80 °C) and pressures up to the saturated condition. Based on simulation, the functional MOFs are synthesized and characterized. Water adsorption isotherms are measured experimentally for a wide range of pressures and temperatures. The water adsorption phenomena captured by GCMC simulation are compared with experimental data within acceptable error ranges. The trends of isosteric heat of adsorption (Qst) are also evaluated by GCMC simulation techniques, and these results are compared with Qst calculated by isotherms data and Clausius-Clapeyron equation. The present findings show that the GCMC simulation can be applied to design and develop functionalized MOFs for characterizing and controlling both the hydrophobic/hydrophilic behaviors (especially at low pressure region) with water adsorption. Based on GCMC simulation, the suitable MOFs are designed and optimized for various heat transformation applications. |
| first_indexed | 2024-10-01T02:19:36Z |
| format | Journal Article |
| id | ntu-10356/159945 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T02:19:36Z |
| publishDate | 2022 |
| record_format | dspace |
| spelling | ntu-10356/1599452022-07-06T03:08:03Z Tailoring zirconium-based metal organic frameworks for enhancing hydrophilic/hydrophobic characteristics: simulation and experimental investigation Han, Bo Chakraborty, Anutosh School of Mechanical and Aerospace Engineering Engineering::Mechanical engineering Adsorption GCMC Simulation This article focuses on Grand Canonical Monte Carlo (GCMC) simulation to tailor zirconium-based metal organic frameworks (MOFs) such as UiO-66 (Zr) and MOF-801(Zr). The hydrophilic functional group such as amine (–NH2), hydroxyl (–OH) and pyridine (-C5H5N) and the hydrophobic functional group such as methyl (–CH3) are studied by GCMC simulation. The water adsorption on these functionalized MOFs is calculated within a wide temperature range (25–80 °C) and pressures up to the saturated condition. Based on simulation, the functional MOFs are synthesized and characterized. Water adsorption isotherms are measured experimentally for a wide range of pressures and temperatures. The water adsorption phenomena captured by GCMC simulation are compared with experimental data within acceptable error ranges. The trends of isosteric heat of adsorption (Qst) are also evaluated by GCMC simulation techniques, and these results are compared with Qst calculated by isotherms data and Clausius-Clapeyron equation. The present findings show that the GCMC simulation can be applied to design and develop functionalized MOFs for characterizing and controlling both the hydrophobic/hydrophilic behaviors (especially at low pressure region) with water adsorption. Based on GCMC simulation, the suitable MOFs are designed and optimized for various heat transformation applications. Ministry of Education (MOE) The authors acknowledge the financing support from Ministry of Education (MOE), Singapore (grant reference no. RG 98/17). 2022-07-06T03:08:03Z 2022-07-06T03:08:03Z 2021 Journal Article Han, B. & Chakraborty, A. (2021). Tailoring zirconium-based metal organic frameworks for enhancing hydrophilic/hydrophobic characteristics: simulation and experimental investigation. Journal of Molecular Liquids, 341, 117381-. https://dx.doi.org/10.1016/j.molliq.2021.117381 0167-7322 https://hdl.handle.net/10356/159945 10.1016/j.molliq.2021.117381 2-s2.0-85114129970 341 117381 en RG 98/17 Journal of Molecular Liquids © 2021 Elsevier B.V. All rights reserved |
| spellingShingle | Engineering::Mechanical engineering Adsorption GCMC Simulation Han, Bo Chakraborty, Anutosh Tailoring zirconium-based metal organic frameworks for enhancing hydrophilic/hydrophobic characteristics: simulation and experimental investigation |
| title | Tailoring zirconium-based metal organic frameworks for enhancing hydrophilic/hydrophobic characteristics: simulation and experimental investigation |
| title_full | Tailoring zirconium-based metal organic frameworks for enhancing hydrophilic/hydrophobic characteristics: simulation and experimental investigation |
| title_fullStr | Tailoring zirconium-based metal organic frameworks for enhancing hydrophilic/hydrophobic characteristics: simulation and experimental investigation |
| title_full_unstemmed | Tailoring zirconium-based metal organic frameworks for enhancing hydrophilic/hydrophobic characteristics: simulation and experimental investigation |
| title_short | Tailoring zirconium-based metal organic frameworks for enhancing hydrophilic/hydrophobic characteristics: simulation and experimental investigation |
| title_sort | tailoring zirconium based metal organic frameworks for enhancing hydrophilic hydrophobic characteristics simulation and experimental investigation |
| topic | Engineering::Mechanical engineering Adsorption GCMC Simulation |
| url | https://hdl.handle.net/10356/159945 |
| work_keys_str_mv | AT hanbo tailoringzirconiumbasedmetalorganicframeworksforenhancinghydrophilichydrophobiccharacteristicssimulationandexperimentalinvestigation AT chakrabortyanutosh tailoringzirconiumbasedmetalorganicframeworksforenhancinghydrophilichydrophobiccharacteristicssimulationandexperimentalinvestigation |