scholarly journals Integrated Material and Process Evaluation of Metal-Organic Frameworks Database for Energy-efficient SF6/N2 Separation

2021 ◽  
Author(s):  
Jaehoon Cha ◽  
Seongbin Ga ◽  
Seung-Joon LEE ◽  
Soomyung Nam ◽  
Youn-Sang Bae ◽  
...  
Keyword(s):  
Process Simulation ◽  
Energy Efficient ◽  
Adsorption Process ◽  
Metal Organic Frameworks ◽  
Pump Efficiency ◽  
High Performing ◽  
Multi Scale ◽  
Purity Level ◽  
Metal Organic ◽  
Gcmc Simulations

<p> In this work, we proposed multi-scale screening, which employs both molecular and process-level models, to identify high-performing MOFs for energy-efficient separation of SF$_6$ from SF$_6$ and N$_2$ mixture. Grand canonical Monte Carlo (GCMC) simulations were combined with ideal adsorption process simulation to computationally screen 14,000 metal-organic frameworks (MOFs) for adsorptive separation of SF$_6$ \/ N$_2$. More than 150 high-performing MOFs were identified based on the results from GCMC simulations at the pressure and vacuum swing conditions, and subsequently evaluated using the ideal adsorption process simulation. High-performing MOFs selected for the VSA conditions are able to achieve the 90 \% target purity level of SF$_6$ but none of the selected MOFs for PSA conditions could. Cascade PSA configuration was proposed and adopted to improve the purity level of the separated SF$_6$. Cascade PSA configuration was also adopted to improve the purity. In the pump efficiency scenarios of 80, 20, and 10 \%, the VSA and cascade PSA cases were compared, which concluded 10 \% scenario prefers the PSA case whereas the VSA case is favored in the others. Top-performing MOFs identified from the multi-scale computational approach were found to be able to produce 90\% purity SF$_6$ with 0.10 - 0.4 and 0.5 - 1.4 MJ per kg of SF$_6$ for VSA and PSA, respectively.<br></p>

scholarly journals Integrated Material and Process Evaluation of Metal-Organic Frameworks Database for Energy-efficient SF6/N2 Separation

2021 ◽  
Author(s):  
Jaehoon Cha ◽  
Seongbin Ga ◽  
Seung-Joon LEE ◽  
Soomyung Nam ◽  
Youn-Sang Bae ◽  
...  
Keyword(s):  
Process Simulation ◽  
Energy Efficient ◽  
Adsorption Process ◽  
Metal Organic Frameworks ◽  
Pump Efficiency ◽  
High Performing ◽  
Multi Scale ◽  
Purity Level ◽  
Metal Organic ◽  
Gcmc Simulations

<p> In this work, we proposed multi-scale screening, which employs both molecular and process-level models, to identify high-performing MOFs for energy-efficient separation of SF6 from SF<sub>6</sub> and N<sub>2</sub> mixture. Grand canonical Monte Carlo (GCMC) simulations were combined with ideal adsorption process simulation to computationally screen 14,000 metal-organic frameworks (MOFs) for adsorptive separation of SF6/N<sub>2</sub>. More than 150 high-performing MOFs were identified based on the results from GCMC simulations at the pressure and vacuum swing conditions, and subsequently evaluated using the ideal adsorption process simulation. High-performing MOFs selected for the VSA conditions are able to achieve the 90% target purity level of SF6 but none of the selected MOFs for PSA conditions could. Cascade PSA configuration was proposed and adopted to improve the purity level of the separated SF6. Cascade PSA configuration was also adopted to improve the purity. In the pump efficiency scenarios of 80, 20, and 10%, the VSA and cascade PSA cases were compared, which concluded 10% scenario prefers the PSA case whereas the VSA case is favored in the others. Top-performing MOFs identified from the multi-scale computational approach were found to be able to produce 90% purity SF<sub>6</sub> with 0.10 - 0.4 and 0.5 - 1.4 MJ per kg of SF6 for VSA and PSA, respectively.</p>

scholarly journals Integrated Material and Process Evaluation of Metal-Organic Frameworks Database for Energy-efficient SF6/N2 Separation

2021 ◽  
Author(s):  
Jaehoon Cha ◽  
Seongbin Ga ◽  
Seung-Joon LEE ◽  
Soomyung Nam ◽  
Youn-Sang Bae ◽  
...  
Keyword(s):  
Process Simulation ◽  
Energy Efficient ◽  
Adsorption Process ◽  
Metal Organic Frameworks ◽  
Pump Efficiency ◽  
High Performing ◽  
Multi Scale ◽  
Purity Level ◽  
Metal Organic ◽  
Gcmc Simulations

<p> In this work, we proposed multi-scale screening, which employs both molecular and process-level models, to identify high-performing MOFs for energy-efficient separation of SF$_6$ from SF$_6$ and N$_2$ mixture. Grand canonical Monte Carlo (GCMC) simulations were combined with ideal adsorption process simulation to computationally screen 14,000 metal-organic frameworks (MOFs) for adsorptive separation of SF$_6$ \/ N$_2$. More than 150 high-performing MOFs were identified based on the results from GCMC simulations at the pressure and vacuum swing conditions, and subsequently evaluated using the ideal adsorption process simulation. High-performing MOFs selected for the VSA conditions are able to achieve the 90 \% target purity level of SF$_6$ but none of the selected MOFs for PSA conditions could. Cascade PSA configuration was proposed and adopted to improve the purity level of the separated SF$_6$. Cascade PSA configuration was also adopted to improve the purity. In the pump efficiency scenarios of 80, 20, and 10 \%, the VSA and cascade PSA cases were compared, which concluded 10 \% scenario prefers the PSA case whereas the VSA case is favored in the others. Top-performing MOFs identified from the multi-scale computational approach were found to be able to produce 90\% purity SF$_6$ with 0.10 - 0.4 and 0.5 - 1.4 MJ per kg of SF$_6$ for VSA and PSA, respectively.<br></p>

scholarly journals Integrated Material and Process Evaluation of Metal-Organic Frameworks Database for Energy-efficient SF6/N2 Separation

2021 ◽  
Author(s):  
Jaehoon Cha ◽  
Seongbin Ga ◽  
Seung-Joon LEE ◽  
Soomyung Nam ◽  
Youn-Sang Bae ◽  
...  
Keyword(s):  
Energy Efficient ◽  
Adsorption Process ◽  
Metal Organic Frameworks ◽  
Experimental Isotherm ◽  
High Performing ◽  
Multi Scale ◽  
Purity Level ◽  
Metal Organic ◽  
Gcmc Simulations ◽  
Process Level

<p>In this work, we proposed multi-scale screening, which employs both molecular and process-level models, to identify high-performing MOFs for energy-efficient separation of SF$_6$ and N$_2$ mixture. Grand canonical Monte Carlo (GCMC) simulations were combined with ideal adsorption process simulation to computationally screen 14,000 metal-organic frameworks (MOFs) for adsorptive separation of SF$_6$ \/ N$_2$. More than 150 high-performing MOFs were identified based on the GCMC simulations at the pressure and vacuum swing conditions, and subsequently evaluated using the ideal adsorption process simulation. High-performing MOFs selected for the VSA conditions are able to achieve the 90 \% target purity level of SF$_6$, but none of the selected MOFs for PSA conditions could. Cascade PSA configuration was proposed and adopted to improve the purity level of the separated SF$_6$. Cascade PSA configuration was also adopted to improve the purity. In the pump efficiency scenarios of 80, 20, and 10 \%, the VSA and cascade PSA cases were compared. Top-performing MOFs identified from the multi-scale computational approach were found to be able to produce 90\% purity SF$_6$ with 0.10 - 0.4 and 0.5 - 1.4 MJ per kg of SF$_6$ for VSA and PSA, respectively. We used experimental isotherm data available in the literature to evaluate the process-level performance of top-performing materials (HKUST-1, UiO-67) along with other materials (MIL-100(Fe), UiO-66, and zeolite-13X) with experimental isotherm data. We found that there is a reasonable agreement between using simulated and experimental isotherm data.<br></p>

scholarly journals Hexane isomers separation on an isoreticular series of microporous Zr carboxylate metal organic frameworks

2020 ◽  
Vol 8 (34) ◽  
pp. 17780-17789
Author(s):  
Adriano Henrique ◽  
Tanmoy Maity ◽  
Hengli Zhao ◽  
Pedro F. Brântuas ◽  
Alírio E. Rodrigues ◽  
...  
Keyword(s):  
High Selectivity ◽  
Metal Organic Frameworks ◽  
Degree Of Branching ◽  
Molecular Separation ◽  
Metal Organic ◽  
Gcmc Simulations

The microporous MOF MIL-140B can separate hexane isomers according to the degree of branching, linear >mono-branched >di-branched, with a remarkably high selectivity up to 10 at 343 K. GCMC simulations confirm the origins of the molecular separation.

Multi-scale crystal engineering of metal organic frameworks

2016 ◽  
Vol 307 ◽  
pp. 147-187 ◽  
Author(s):  
Beatriz Seoane ◽  
Sonia Castellanos ◽  
Alla Dikhtiarenko ◽  
Freek Kapteijn ◽  
Jorge Gascon
Keyword(s):  
Crystal Engineering ◽  
Metal Organic Frameworks ◽  
Multi Scale ◽  
Metal Organic

ChemInform Abstract: Multi-Scale Crystal Engineering of Metal Organic Frameworks

ChemInform ◽  
2016 ◽  
Vol 47 (8) ◽  
pp. no-no
Author(s):  
Beatriz Seoane ◽  
Sonia Castellanos ◽  
Alla Dikhtiarenko ◽  
Freek Kapteijn ◽  
Jorge Gascon
Keyword(s):  
Crystal Engineering ◽  
Metal Organic Frameworks ◽  
Multi Scale ◽  
Metal Organic

Integrated material and process evaluation of metal-organic frameworks database for energy-efficient SF6/N2 separation

2021 ◽  
pp. 131787
Author(s):  
Jaehoon Cha ◽  
Seongbin Ga ◽  
Seung-jun Lee ◽  
Soomyung Nam ◽  
Youn-Sang Bae ◽  
...  
Keyword(s):  
Process Evaluation ◽  
Energy Efficient ◽  
Metal Organic Frameworks ◽  
Metal Organic

Structure- and porosity-tunable, thermally reactive metal organic frameworks for high-performance Ni-rich layered oxide cathode materials with multi-scale pores

2019 ◽  
Vol 7 (25) ◽  
pp. 15190-15197
Author(s):  
Jun-Ho Park ◽  
Kwangjin Park ◽  
Dongwook Han ◽  
Dong-Hee Yeon ◽  
Heechul Jung ◽  
...  
Keyword(s):  
Cathode Materials ◽  
High Performance ◽  
Metal Organic Framework ◽  
Metal Organic Frameworks ◽  
Reactive Metal ◽  
Layered Oxide ◽  
Multi Scale ◽  
Oxide Cathode ◽  
Metal Organic ◽  
First Time

We describe for the first time molecular rearrangements in a highly stable and porous Ni-rich layered oxide cathode material (LiNi0.80Co0.15Mn0.05O2, Ni-rich NCM) using a thermally reactive, Co-embedded metal–organic framework (MOF).

scholarly journals Rapid Room-Temperature Preparation of Hierarchically Porous Metal–Organic Frameworks for Efficient Uranium Removal from Aqueous Solutions

Nanomaterials ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 1539 ◽  
Author(s):  
Chongxiong Duan ◽  
Yi Zhang ◽  
Jiexin Li ◽  
Le Kang ◽  
Yawei Xie ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Aqueous Solutions ◽  
Adsorption Process ◽  
Metal Organic Frameworks ◽  
Porous Metal ◽  
Hierarchically Porous ◽  
Environment And Health ◽  
Effective Removal ◽  
Metal Organic ◽  
Enhanced Adsorption

The effective removal of uranium from an aqueous solution is a highly valuable process for the environment and health. In this study, we developed a facile and rapid method to synthesize hierarchically porous Cu-BTC (RT-Cu-BTC) using a cooperative template strategy. The as-synthesized RT-Cu-BTC exhibited hierarchically porous structure and excellent thermostability, as revealed by X-ray powder diffraction, Fourier-transform infrared spectroscopy, scanning electron microscopy, and thermogravimetric analysis. Compared with conventional metal–organic frameworks (MOFs) and zeolites, the obtained RT-Cu-BTC exhibited enhanced adsorption capacity (839.7 mg·g−1) and high removal efficiency (99.8%) in the capture of uranium (VI) from aqueous solutions. Furthermore, the conditions such as adsorbent dose, contact time, and temperature in adsorption of uranium (VI) by RT-Cu-BTC were investigated in detail. The thermodynamics data demonstrated the spontaneous and endothermic nature of the uranium (VI) adsorption process. The Langmuir isotherm and pseudo-second-order models could better reflect the adsorption process of uranium (VI) onto RT-Cu-BTC. In addition, the as-synthesized RT-Cu-BTC showed excellent stability in removing uranium (VI) from an aqueous solution. This work provides a facile and rapid approach for fabricating hierarchically porous MOFs to realize a highly efficient removal of uranium (VI) from aqueous systems.

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