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The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N(2) separations
The separation of CO/N(2) mixtures is a challenging problem in the petrochemical sector due to the very similar physical properties of these two molecules, such as size, molecular weight and boiling point. To solve this and other challenging gas separations, one requires a holistic approach. The com...
Autores principales: | , , , , , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8457378/ https://www.ncbi.nlm.nih.gov/pubmed/34667572 http://dx.doi.org/10.1039/d1sc01588e |
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author | Rampal, Nakul Ajenifuja, Abdulmalik Tao, Andi Balzer, Christopher Cummings, Matthew S. Evans, Arwyn Bueno-Perez, Rocio Law, David J. Bolton, Leslie W. Petit, Camille Siperstein, Flor Attfield, Martin P. Jobson, Megan Moghadam, Peyman Z. Fairen-Jimenez, David |
author_facet | Rampal, Nakul Ajenifuja, Abdulmalik Tao, Andi Balzer, Christopher Cummings, Matthew S. Evans, Arwyn Bueno-Perez, Rocio Law, David J. Bolton, Leslie W. Petit, Camille Siperstein, Flor Attfield, Martin P. Jobson, Megan Moghadam, Peyman Z. Fairen-Jimenez, David |
author_sort | Rampal, Nakul |
collection | PubMed |
description | The separation of CO/N(2) mixtures is a challenging problem in the petrochemical sector due to the very similar physical properties of these two molecules, such as size, molecular weight and boiling point. To solve this and other challenging gas separations, one requires a holistic approach. The complexity of a screening exercise for adsorption-based separations arises from the multitude of existing porous materials, including metal–organic frameworks. Besides, the multivariate nature of the performance criteria that needs to be considered when designing an optimal adsorbent and a separation process – i.e. an optimal material requires fulfillment of several criteria simultaneously – makes the screening challenging. To address this, we have developed a multi-scale approach combining high-throughput molecular simulation screening, data mining and advanced visualization, as well as process system modelling, backed up by experimental validation. We have applied our recent advances in the engineering of porous materials' morphology to develop advanced monolithic structures. These conformed, shaped monoliths can be used readily in industrial applications, bringing a valuable strategy for the development of advanced materials. This toolbox is flexible enough to be applied to multiple adsorption-based gas separation applications. |
format | Online Article Text |
id | pubmed-8457378 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-84573782021-10-18 The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N(2) separations Rampal, Nakul Ajenifuja, Abdulmalik Tao, Andi Balzer, Christopher Cummings, Matthew S. Evans, Arwyn Bueno-Perez, Rocio Law, David J. Bolton, Leslie W. Petit, Camille Siperstein, Flor Attfield, Martin P. Jobson, Megan Moghadam, Peyman Z. Fairen-Jimenez, David Chem Sci Chemistry The separation of CO/N(2) mixtures is a challenging problem in the petrochemical sector due to the very similar physical properties of these two molecules, such as size, molecular weight and boiling point. To solve this and other challenging gas separations, one requires a holistic approach. The complexity of a screening exercise for adsorption-based separations arises from the multitude of existing porous materials, including metal–organic frameworks. Besides, the multivariate nature of the performance criteria that needs to be considered when designing an optimal adsorbent and a separation process – i.e. an optimal material requires fulfillment of several criteria simultaneously – makes the screening challenging. To address this, we have developed a multi-scale approach combining high-throughput molecular simulation screening, data mining and advanced visualization, as well as process system modelling, backed up by experimental validation. We have applied our recent advances in the engineering of porous materials' morphology to develop advanced monolithic structures. These conformed, shaped monoliths can be used readily in industrial applications, bringing a valuable strategy for the development of advanced materials. This toolbox is flexible enough to be applied to multiple adsorption-based gas separation applications. The Royal Society of Chemistry 2021-08-11 /pmc/articles/PMC8457378/ /pubmed/34667572 http://dx.doi.org/10.1039/d1sc01588e Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/ |
spellingShingle | Chemistry Rampal, Nakul Ajenifuja, Abdulmalik Tao, Andi Balzer, Christopher Cummings, Matthew S. Evans, Arwyn Bueno-Perez, Rocio Law, David J. Bolton, Leslie W. Petit, Camille Siperstein, Flor Attfield, Martin P. Jobson, Megan Moghadam, Peyman Z. Fairen-Jimenez, David The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N(2) separations |
title | The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N(2) separations |
title_full | The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N(2) separations |
title_fullStr | The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N(2) separations |
title_full_unstemmed | The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N(2) separations |
title_short | The development of a comprehensive toolbox based on multi-level, high-throughput screening of MOFs for CO/N(2) separations |
title_sort | development of a comprehensive toolbox based on multi-level, high-throughput screening of mofs for co/n(2) separations |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8457378/ https://www.ncbi.nlm.nih.gov/pubmed/34667572 http://dx.doi.org/10.1039/d1sc01588e |
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