Zeolitik-İmidazolat İskelet Yapılarının Adsorpsiyon ve Difüzyon-bazlı Soy-gaz Karışımı Ayırma Potansiyellerinin Hesapsal Yöntemlerle İncelenmesi

Yıl 2019, Cilt: 8 Sayı: 3, 1009 - 1018, 30.09.2019

Yeliz Gürdal Durğun

https://doi.org/10.17798/bitlisfen.527828

Cited By: 1

Öz

Zeolitik-imidazolat
iskelet yapılarının (ZIF), yüksek kimyasal ve termal stabiliteye
sahip olmalarının yanısıra ayarlanabilir gözenek boyutları,
yüksek gözeneklilikleri ve geniş yüzey alanına sahip olmaları;
ZIF’ler için gaz ayırma ve saflaştırma gibi yeni ve ilgi çekici
bir uygulama alanı oluşturmuştur. ZIF'lerin sentez gazları
saflaştırma performanslarını araştıran çok sayıda çalışma
olmasına rağmen, soy-gaz ayırma performansları hakkında çok az
bilgi birikimi mevcuttur. Bu nedenle, çalışmamızda ZIF-6, ZIF-60,
ZIF-65 ve ZIF-79'un adsorpsiyon ve difüzyona dayalı Xe/Kr ve Xe/Ar
ayırma performanslarının hesaplamalı yöntemlerle araştırılması
amaçlanmıştır. Tek bileşenli ve karışım gaz adsorpsiyonları,
Xe adsorpsiyon seçiciliği, gaz geçirgenliği ve Xe geçirgenlik
seçiciliği araştırdığımız ZIF'ler için tahmin edilmiştir.
Sonuçlarımız, ZIF-79'un adsorpsiyona dayalı Xe ayrımı için
ideal olmasına rağmen, ZIF-60'ın Xe'nin membran bazlı ayırımı
için umut vaadeden bir aday olarak kabul edilebileceğini
göstermektedir.

Anahtar Kelimeler

GCMC, klasik moleküler dinamik, adsorpsiyon, difüzyon

Computational Assessment of Zeolitic-Imidazolate Frameworks (ZIFs) for Adsorption and Diffusion Based Separation of Noble Gas Mixtures

Öz

Zeolite imidazolate frameworks (ZIFs) possess exceptional chemical
and thermal stabilities together with tunable pore sizes, high
porosities, and large surface areas which opens new and exciting
application areas of ZIFs, such as gas separation and purification.
Although, there have been significant number of studies investigating
syngas separation performances of ZIFs, currently very little is know
about their noble gas separation performances. We, therefore,
computationally investigate adsorption and membrane oriented Xe/Kr
and Xe/Ar separation performances of ZIF-6, ZIF-60, ZIF-65, and
ZIF-79. Single component and mixture gas uptakes, Xe adsorption
selectivities, gas permeabilities, and Xe permeation selectivities
are predicted for all ZIFs under consideration. Our results suggest
that while ZIF-79 is ideal for adsorption-based Xe separation,
ZIF-60 can be considered as a promising candidate for membrane
oriented separation of Xe.

Anahtar Kelimeler

GCMC, classical MD, adsorption, diffusion

Kaynakça

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