High-throughput molecular simulations of metal organic frameworks for co2 separation: opportunities and challenges

Name: High-throughput molecular simulations of metal organic frameworks for co2 separation: opportunities and challenges
Author: Fındıkçı, İlknur Eruçar, Keskin, S.

İsim	High-throughput molecular simulations of metal organic frameworks for co2 separation: opportunities and challenges
Yazar	Fındıkçı, İlknur Eruçar, Keskin, S.
Basım Tarihi:	2018-02-02
Basım Yeri	- Frontiers Media
Konu	Metal organic framework, Molecular simulation, CO2 separation, Selectivity, Adsorption
Tür	Süreli Yayın
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	2296-8016
Kayıt Numarası	8e9ae6ab-52cd-413c-b8e0-929a9744045a
Lokasyon	Mechanical Engineering
Tarih	2018-02-02
Notlar	European Research Council (ERC) under the European Union's Horizon research and innovation programme (ERC)
Örnek Metin	Metal organic frameworks (MOFs) have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and organic ligands. The most important advantage of MOFs over well-known porous materials is the possibility to generate multiple materials with varying structural properties and chemical functionalities by changing the combination of metal centers and organic linkers during the synthesis. This leads to a large diversity of materials with various pore sizes and shapes that can be efficiently used for CO2 separations. Since the number of synthesized MOFs has already reached to several thousand, experimental investigation of each MOF at the lab-scale is not practical. High-throughput computational screening of MOFs is a great opportunity to identify the best materials for CO2 separation and to gain molecular-level insights into the structure-performance relationships. This type of knowledge can be used to design new materials with the desired structural features that can lead to extraordinarily high CO2 selectivities. In this mini-review, we focused on developments in high-throughput molecular simulations of MOFs for CO2 separations. After reviewing the current studies on this topic, we discussed the opportunities and challenges in the field and addressed the potential future developments.
Editör	Cao, D.
DOI	10.3389/fmats.2018.00004
Cilt	5

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High-throughput molecular simulations of metal organic frameworks for co2 separation: opportunities and challenges

Yazar Fındıkçı, İlknur Eruçar, Keskin, S.

Basım Tarihi 2018-02-02

Basım Yeri - Frontiers Media

Konu Metal organic framework, Molecular simulation, CO2 separation, Selectivity, Adsorption

Tür Süreli Yayın

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 2296-8016

Kayıt Numarası 8e9ae6ab-52cd-413c-b8e0-929a9744045a

Lokasyon Mechanical Engineering

Tarih 2018-02-02

Notlar European Research Council (ERC) under the European Union's Horizon research and innovation programme (ERC)

Örnek Metin Metal organic frameworks (MOFs) have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and organic ligands. The most important advantage of MOFs over well-known porous materials is the possibility to generate multiple materials with varying structural properties and chemical functionalities by changing the combination of metal centers and organic linkers during the synthesis. This leads to a large diversity of materials with various pore sizes and shapes that can be efficiently used for CO2 separations. Since the number of synthesized MOFs has already reached to several thousand, experimental investigation of each MOF at the lab-scale is not practical. High-throughput computational screening of MOFs is a great opportunity to identify the best materials for CO2 separation and to gain molecular-level insights into the structure-performance relationships. This type of knowledge can be used to design new materials with the desired structural features that can lead to extraordinarily high CO2 selectivities. In this mini-review, we focused on developments in high-throughput molecular simulations of MOFs for CO2 separations. After reviewing the current studies on this topic, we discussed the opportunities and challenges in the field and addressed the potential future developments.

Editör Cao, D.

DOI 10.3389/fmats.2018.00004

Cilt 5