Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening

Name: Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening
Author: Dağlar, H., Fındıkçı, İlknur Eruçar, Keskin, S.

İsim	Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening
Yazar	Dağlar, H., Fındıkçı, İlknur Eruçar, Keskin, S.
Basım Tarihi:	2021-01-15
Basım Yeri	- Elsevier
Konu	Air separation, Membrane, Metal organic framework, Molecular simulations, Selectivity
Tür	Süreli Yayın
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	0376-7388
Kayıt Numarası	9783d0cb-7e6d-4026-bfa0-c8a236303d92
Lokasyon	Mechanical Engineering
Tarih	2021-01-15
Notlar	European Union’s Horizon 2020
Örnek Metin	Air separation is one of the most challenging separations because of the very similar molecular dimensions of gas molecules. We used a high-throughput computational screening approach to identify the upper performance limits of metal organic framework (MOF) membranes and MOF/polymer mixed matrix membranes (MMMs) for O2/N2 separation. Gas permeabilities and selectivities were calculated for 5629 MOF membranes and 78,806 different types of MOF/polymer MMMs, which represent the largest number of MOF-based membranes studied to date for air separation. Our results showed that many MOF membranes exceed the upper bound established for polymer membranes due to their high permeabilities and/or selectivities. The maximum achievable O2 permeability and O2/N2 selectivity of MOF/polymer MMMs were computed as 2710.8 Barrer and 19.8, respectively. Results revealed that MOF/polymer MMMs can outperform MMMs composed of traditional fillers, such as zeolites, in terms of O2 permeability and O2/N2 selectivity. The impacts of purity of air mixture and the structural flexibility of MOFs on the gas separation performances of MMMs were also discussed. These results provide molecular-level insights into adsorption and diffusion behaviors of O2 and N2 in MOF membranes in addition to presenting structure-performance relations of MOFs that can lead to high-performance membranes and fillers for MMMs.
DOI	10.1016/j.memsci.2020.118555
Cilt	618

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Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening

Yazar Dağlar, H., Fındıkçı, İlknur Eruçar, Keskin, S.

Basım Tarihi 2021-01-15

Basım Yeri - Elsevier

Konu Air separation, Membrane, Metal organic framework, Molecular simulations, Selectivity

Tür Süreli Yayın

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 0376-7388

Kayıt Numarası 9783d0cb-7e6d-4026-bfa0-c8a236303d92

Lokasyon Mechanical Engineering

Tarih 2021-01-15

Notlar European Union’s Horizon 2020

Örnek Metin Air separation is one of the most challenging separations because of the very similar molecular dimensions of gas molecules. We used a high-throughput computational screening approach to identify the upper performance limits of metal organic framework (MOF) membranes and MOF/polymer mixed matrix membranes (MMMs) for O2/N2 separation. Gas permeabilities and selectivities were calculated for 5629 MOF membranes and 78,806 different types of MOF/polymer MMMs, which represent the largest number of MOF-based membranes studied to date for air separation. Our results showed that many MOF membranes exceed the upper bound established for polymer membranes due to their high permeabilities and/or selectivities. The maximum achievable O2 permeability and O2/N2 selectivity of MOF/polymer MMMs were computed as 2710.8 Barrer and 19.8, respectively. Results revealed that MOF/polymer MMMs can outperform MMMs composed of traditional fillers, such as zeolites, in terms of O2 permeability and O2/N2 selectivity. The impacts of purity of air mixture and the structural flexibility of MOFs on the gas separation performances of MMMs were also discussed. These results provide molecular-level insights into adsorption and diffusion behaviors of O2 and N2 in MOF membranes in addition to presenting structure-performance relations of MOFs that can lead to high-performance membranes and fillers for MMMs.

DOI 10.1016/j.memsci.2020.118555

Cilt 618