Molecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from air

Name: Molecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from air
Author: Gülçay, Ezgi, Fındıkçı, İlknur Eruçar

İsim	Molecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from air
Yazar	Gülçay, Ezgi, Fındıkçı, İlknur Eruçar
Basım Tarihi:	2019-01
Basım Yeri	- Elsevier
Konu	Molecular simulation, Carbon tetrachloride, Adsorption, Metal organic framework, Covalent organic framework
Tür	Süreli Yayın
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	1093-3263
Kayıt Numarası	28cb38d5-21cd-4239-a481-acc89b2c00df
Lokasyon	Natural and Mathematical Sciences
Tarih	2019-01
Örnek Metin	Covalent organic frameworks (COFs), metal organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs) have been widely studied gas separation applications due to their large surface areas, high pore volumes, tunable pore sizes and chemical stabilities. In this study, separation performances of 153 COFs, 14 IRMOFs and 8 ZIFs were assessed for efficient removal of carbon tetrachloride (CCl4) from CCl4/Ar, CCl4/N-2, CCl4/O-2 mixtures at 298 K and infinite dilution. The top performing three materials in each group, namely, borazine-linked polymer (BLP-2H-AA), IRMOF-11 and ZIF-6 were identified. Single-component, binary mixture and quaternary mixture adsorption isotherms of argon (Ar), CCl4, nitrogen (N-2) and oxygen (O-2) in these materials were computed at 298 K and various total pressures from 10(-3) to 1.5 x 10(4) kPa. Mixture adsorption selectivities and separation potentials were then calculated and the effect of relative humidity on the performance of adsorption-based CCl4 separation was examined. Single-component and quaternary mixture diffusion coefficients of Ar, CCl4, N-2 and O-2 were finally computed. Our results showed that ZIF-6 exhibits the highest adsorption selectivity and the highest separation potential for CCl4/Ar, CCl4/N-2 and CCl4/O-2 mixtures, followed by IRMOF-11 and BLP-2H-AA. Results of this computational study will be highly useful to identify the promising materials for removal of CCl4 from air.
DOI	10.1016/j.jmgm.2018.10.006
Cilt	86

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Molecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from air

Yazar Gülçay, Ezgi, Fındıkçı, İlknur Eruçar

Basım Tarihi 2019-01

Basım Yeri - Elsevier

Konu Molecular simulation, Carbon tetrachloride, Adsorption, Metal organic framework, Covalent organic framework

Tür Süreli Yayın

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 1093-3263

Kayıt Numarası 28cb38d5-21cd-4239-a481-acc89b2c00df

Lokasyon Natural and Mathematical Sciences

Tarih 2019-01

Örnek Metin Covalent organic frameworks (COFs), metal organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs) have been widely studied gas separation applications due to their large surface areas, high pore volumes, tunable pore sizes and chemical stabilities. In this study, separation performances of 153 COFs, 14 IRMOFs and 8 ZIFs were assessed for efficient removal of carbon tetrachloride (CCl4) from CCl4/Ar, CCl4/N-2, CCl4/O-2 mixtures at 298 K and infinite dilution. The top performing three materials in each group, namely, borazine-linked polymer (BLP-2H-AA), IRMOF-11 and ZIF-6 were identified. Single-component, binary mixture and quaternary mixture adsorption isotherms of argon (Ar), CCl4, nitrogen (N-2) and oxygen (O-2) in these materials were computed at 298 K and various total pressures from 10(-3) to 1.5 x 10(4) kPa. Mixture adsorption selectivities and separation potentials were then calculated and the effect of relative humidity on the performance of adsorption-based CCl4 separation was examined. Single-component and quaternary mixture diffusion coefficients of Ar, CCl4, N-2 and O-2 were finally computed. Our results showed that ZIF-6 exhibits the highest adsorption selectivity and the highest separation potential for CCl4/Ar, CCl4/N-2 and CCl4/O-2 mixtures, followed by IRMOF-11 and BLP-2H-AA. Results of this computational study will be highly useful to identify the promising materials for removal of CCl4 from air.

DOI 10.1016/j.jmgm.2018.10.006

Cilt 86