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

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

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.

Keywords:

GCMC, classical MD, adsorption, diffusion,

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