Biocompatible MOFs for storage and separation of O2: A molecular simulation study

Name: Biocompatible MOFs for storage and separation of O2: A molecular simulation study
Author: Gülçay, Ezgi, Fındıkçı, İlknur Eruçar

İsim	Biocompatible MOFs for storage and separation of O2: A molecular simulation study
Yazar	Gülçay, Ezgi, Fındıkçı, İlknur Eruçar
Basım Tarihi:	2019-02-27
Basım Yeri	- American Chemical Society
Tür	Süreli Yayın
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	0888-5885
Kayıt Numarası	bc5ca565-0fd0-4daf-8a1b-4a5ac3ac8509
Lokasyon	Mechanical Engineering
Tarih	2019-02-27
Notlar	TÜBİTAK
Örnek Metin	Metal organic frameworks (MOFs) are great candidates for capturing 02 due to their highly porous structures and tunable physical and chemical properties. In this study, we assessed the performance of 1525 biocompatible MOFs which have endogenous linkers and nontoxic metal centers for adsorption-based and membrane-based O-2 separation and also for high-pressure O-2 storage. We initially computed Henry's constants of O-2 and N-2 at zero coverage and 298 K by performing Grand Canonical Monte Carlo (GCMC) simulations and estimated infinite dilution adsorption selectivities for O-2/N-2 mixture. We performed binary mixture GCMC simulations for the top 15 candidates at various pressures and 298 K and compared mixture adsorption selectivities with those obtained from infinite dilution. We then estimated O-2 working capacities of 315 biocompatible MOFs obtained at 298 K and 140 bar for storage and 5 bar for release pressures. Our results showed that 15 biocompatible MOFs outperform gravimetric O-2 working capacities of the traditional adsorbent materials such as activated carbon and NaX and some common MOFs such as NU-125 and UMCM-152 at 298 K. We finally calculated O-2 and N-2 permeabilities and membrane selectivities of 45 promising MOF candidates for O-2/N-2 separation. Seventeen biocompatible MOF membranes were identified to exceed the Robeson's upper bound established for polymers. This computational study will be useful to identify the promising biocompatible MOFs for storage and separation of O-2. The bio-MOF library constructed in this study will also guide both experimental and computational studies for design and development of biocompatible MOFs for various medical applications.
DOI	10.1021/acs.iecr.8b04084
Cilt	58

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Biocompatible MOFs for storage and separation of O2: A molecular simulation study

Yazar Gülçay, Ezgi, Fındıkçı, İlknur Eruçar

Basım Tarihi 2019-02-27

Basım Yeri - American Chemical Society

Tür Süreli Yayın

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 0888-5885

Kayıt Numarası bc5ca565-0fd0-4daf-8a1b-4a5ac3ac8509

Lokasyon Mechanical Engineering

Tarih 2019-02-27

Notlar TÜBİTAK

Örnek Metin Metal organic frameworks (MOFs) are great candidates for capturing 02 due to their highly porous structures and tunable physical and chemical properties. In this study, we assessed the performance of 1525 biocompatible MOFs which have endogenous linkers and nontoxic metal centers for adsorption-based and membrane-based O-2 separation and also for high-pressure O-2 storage. We initially computed Henry's constants of O-2 and N-2 at zero coverage and 298 K by performing Grand Canonical Monte Carlo (GCMC) simulations and estimated infinite dilution adsorption selectivities for O-2/N-2 mixture. We performed binary mixture GCMC simulations for the top 15 candidates at various pressures and 298 K and compared mixture adsorption selectivities with those obtained from infinite dilution. We then estimated O-2 working capacities of 315 biocompatible MOFs obtained at 298 K and 140 bar for storage and 5 bar for release pressures. Our results showed that 15 biocompatible MOFs outperform gravimetric O-2 working capacities of the traditional adsorbent materials such as activated carbon and NaX and some common MOFs such as NU-125 and UMCM-152 at 298 K. We finally calculated O-2 and N-2 permeabilities and membrane selectivities of 45 promising MOF candidates for O-2/N-2 separation. Seventeen biocompatible MOF membranes were identified to exceed the Robeson's upper bound established for polymers. This computational study will be useful to identify the promising biocompatible MOFs for storage and separation of O-2. The bio-MOF library constructed in this study will also guide both experimental and computational studies for design and development of biocompatible MOFs for various medical applications.

DOI 10.1021/acs.iecr.8b04084

Cilt 58