Cargando…

Optical Analysis of the Internal Void Structure in Polymer Membranes for Gas Separation

Global warming by greenhouse gas emissions is one of the main threats of our modern society, and efficient CO(2) capture processes are needed to solve this problem. Membrane separation processes have been identified among the most promising technologies for CO(2) capture, and these require the devel...

Descripción completa

Detalles Bibliográficos
Autores principales: Muzzi, Chiara, Fuoco, Alessio, Monteleone, Marcello, Esposito, Elisa, Jansen, Johannes C., Tocci, Elena
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7694385/
https://www.ncbi.nlm.nih.gov/pubmed/33167364
http://dx.doi.org/10.3390/membranes10110328
_version_ 1783614965406498816
author Muzzi, Chiara
Fuoco, Alessio
Monteleone, Marcello
Esposito, Elisa
Jansen, Johannes C.
Tocci, Elena
author_facet Muzzi, Chiara
Fuoco, Alessio
Monteleone, Marcello
Esposito, Elisa
Jansen, Johannes C.
Tocci, Elena
author_sort Muzzi, Chiara
collection PubMed
description Global warming by greenhouse gas emissions is one of the main threats of our modern society, and efficient CO(2) capture processes are needed to solve this problem. Membrane separation processes have been identified among the most promising technologies for CO(2) capture, and these require the development of highly efficient membrane materials which, in turn, requires detailed understanding of their operation mechanism. In the last decades, molecular modeling studies have become an extremely powerful tool to understand and anticipate the gas transport properties of polymeric membranes. This work presents a study on the correlation of the structural features of different membrane materials, analyzed by means of molecular dynamics simulation, and their gas diffusivity/selectivity. We propose a simplified method to determine the void size distribution via an automatic image recognition tool, along with a consolidated Connolly probe sensing of space, without the need of demanding computational procedures. Based on a picture of the void shape and width, automatic image recognition tests the dimensions of the void elements, reducing them to ellipses. Comparison of the minor axis of the obtained ellipses with the diameters of the gases yields a qualitative estimation of non-accessible paths in the geometrical arrangement of polymeric chains. A second tool, the Connolly probe sensing of space, gives more details on the complexity of voids. The combination of the two proposed tools can be used for a qualitative and rapid screening of material models and for an estimation of the trend in their diffusivity selectivity. The main differences in the structural features of three different classes of polymers are investigated in this work (glassy polymers, superglassy perfluoropolymers and high free volume polymers of intrinsic microporosity), and the results show how the proposed computationally less demanding analysis can be linked with their selectivities.
format Online
Article
Text
id pubmed-7694385
institution National Center for Biotechnology Information
language English
publishDate 2020
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-76943852020-11-28 Optical Analysis of the Internal Void Structure in Polymer Membranes for Gas Separation Muzzi, Chiara Fuoco, Alessio Monteleone, Marcello Esposito, Elisa Jansen, Johannes C. Tocci, Elena Membranes (Basel) Article Global warming by greenhouse gas emissions is one of the main threats of our modern society, and efficient CO(2) capture processes are needed to solve this problem. Membrane separation processes have been identified among the most promising technologies for CO(2) capture, and these require the development of highly efficient membrane materials which, in turn, requires detailed understanding of their operation mechanism. In the last decades, molecular modeling studies have become an extremely powerful tool to understand and anticipate the gas transport properties of polymeric membranes. This work presents a study on the correlation of the structural features of different membrane materials, analyzed by means of molecular dynamics simulation, and their gas diffusivity/selectivity. We propose a simplified method to determine the void size distribution via an automatic image recognition tool, along with a consolidated Connolly probe sensing of space, without the need of demanding computational procedures. Based on a picture of the void shape and width, automatic image recognition tests the dimensions of the void elements, reducing them to ellipses. Comparison of the minor axis of the obtained ellipses with the diameters of the gases yields a qualitative estimation of non-accessible paths in the geometrical arrangement of polymeric chains. A second tool, the Connolly probe sensing of space, gives more details on the complexity of voids. The combination of the two proposed tools can be used for a qualitative and rapid screening of material models and for an estimation of the trend in their diffusivity selectivity. The main differences in the structural features of three different classes of polymers are investigated in this work (glassy polymers, superglassy perfluoropolymers and high free volume polymers of intrinsic microporosity), and the results show how the proposed computationally less demanding analysis can be linked with their selectivities. MDPI 2020-11-05 /pmc/articles/PMC7694385/ /pubmed/33167364 http://dx.doi.org/10.3390/membranes10110328 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Muzzi, Chiara
Fuoco, Alessio
Monteleone, Marcello
Esposito, Elisa
Jansen, Johannes C.
Tocci, Elena
Optical Analysis of the Internal Void Structure in Polymer Membranes for Gas Separation
title Optical Analysis of the Internal Void Structure in Polymer Membranes for Gas Separation
title_full Optical Analysis of the Internal Void Structure in Polymer Membranes for Gas Separation
title_fullStr Optical Analysis of the Internal Void Structure in Polymer Membranes for Gas Separation
title_full_unstemmed Optical Analysis of the Internal Void Structure in Polymer Membranes for Gas Separation
title_short Optical Analysis of the Internal Void Structure in Polymer Membranes for Gas Separation
title_sort optical analysis of the internal void structure in polymer membranes for gas separation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7694385/
https://www.ncbi.nlm.nih.gov/pubmed/33167364
http://dx.doi.org/10.3390/membranes10110328
work_keys_str_mv AT muzzichiara opticalanalysisoftheinternalvoidstructureinpolymermembranesforgasseparation
AT fuocoalessio opticalanalysisoftheinternalvoidstructureinpolymermembranesforgasseparation
AT monteleonemarcello opticalanalysisoftheinternalvoidstructureinpolymermembranesforgasseparation
AT espositoelisa opticalanalysisoftheinternalvoidstructureinpolymermembranesforgasseparation
AT jansenjohannesc opticalanalysisoftheinternalvoidstructureinpolymermembranesforgasseparation
AT toccielena opticalanalysisoftheinternalvoidstructureinpolymermembranesforgasseparation