Introducing “MEW2” Software: A Tool to Analyze MQ-NMR Experiments for Elastomers
Low-field time-domain proton Nuclear Magnetic Resonance (NMR) spectroscopy is an attractive and powerful tool for studying the structure and dynamics of elastomers. The existence of crosslinks and other topological constraints in rubber matrices (entanglements and filler–rubber interactions, among o...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-10-01
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| Series: | Polymers |
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| Online Access: | https://www.mdpi.com/2073-4360/15/20/4058 |
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| author | Fernando M. Salamanca Zenen Zepeda-Rodríguez Laura Diñeiro Marina M. Escrivá Rebeca Herrero Rodrigo Navarro Juan L. Valentín |
| author_facet | Fernando M. Salamanca Zenen Zepeda-Rodríguez Laura Diñeiro Marina M. Escrivá Rebeca Herrero Rodrigo Navarro Juan L. Valentín |
| author_sort | Fernando M. Salamanca |
| collection | DOAJ |
| description | Low-field time-domain proton Nuclear Magnetic Resonance (NMR) spectroscopy is an attractive and powerful tool for studying the structure and dynamics of elastomers. The existence of crosslinks and other topological constraints in rubber matrices (entanglements and filler–rubber interactions, among others) renders the fast segmental fluctuations of the polymeric chains non-isotropic, obtaining nonzero residual dipolar couplings, which is the main observable of MQ-NMR experiments. A new software, Multiple quantum nuclear magnetic resonance analyzer for Elastomeric Networks v2 (MEW2), provides a new tool to facilitate the study of the molecular structure of elastomeric materials. This program quantitatively analyzes two different sets of experimental data obtained in the same experiment, which are dominated by multiple-quantum coherence and polymer dynamics. The proper quantification of non-coupled network defects (dangling chain ends, loops, etc.) allows the analyzer to normalize the multiple quantum intensity, obtaining a build-up curve that contains the structural information without any influence from the rubber dynamics. Finally, it provides the spatial distribution of crosslinks using a fast Tikhonov regularization process based on a statistical criterion. As a general trend, this study provides an automatic solution to a tedious procedure of analysis, demonstrating a new tool that accelerates the calculations of network structure using <sup>1</sup>H MQ-NMR low-field time-domain experiments for elastomeric compounds. |
| first_indexed | 2024-03-10T20:56:44Z |
| format | Article |
| id | doaj.art-83058e221a2d4c4495e2c9806445d4f8 |
| institution | Directory Open Access Journal |
| issn | 2073-4360 |
| language | English |
| last_indexed | 2024-03-10T20:56:44Z |
| publishDate | 2023-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Polymers |
| spelling | doaj.art-83058e221a2d4c4495e2c9806445d4f82023-11-19T17:50:33ZengMDPI AGPolymers2073-43602023-10-011520405810.3390/polym15204058Introducing “MEW2” Software: A Tool to Analyze MQ-NMR Experiments for ElastomersFernando M. Salamanca0Zenen Zepeda-Rodríguez1Laura Diñeiro2Marina M. Escrivá3Rebeca Herrero4Rodrigo Navarro5Juan L. Valentín6Instituto de Ciencia y Tecnología de Polímeros (ICTP-CSIC), Juan de la Cierva 3, 28006 Madrid, SpainInstituto de Ciencia y Tecnología de Polímeros (ICTP-CSIC), Juan de la Cierva 3, 28006 Madrid, SpainInstituto de Ciencia y Tecnología de Polímeros (ICTP-CSIC), Juan de la Cierva 3, 28006 Madrid, SpainInstituto de Ciencia y Tecnología de Polímeros (ICTP-CSIC), Juan de la Cierva 3, 28006 Madrid, SpainInstituto de Ciencia y Tecnología de Polímeros (ICTP-CSIC), Juan de la Cierva 3, 28006 Madrid, SpainInstituto de Ciencia y Tecnología de Polímeros (ICTP-CSIC), Juan de la Cierva 3, 28006 Madrid, SpainInstituto de Ciencia y Tecnología de Polímeros (ICTP-CSIC), Juan de la Cierva 3, 28006 Madrid, SpainLow-field time-domain proton Nuclear Magnetic Resonance (NMR) spectroscopy is an attractive and powerful tool for studying the structure and dynamics of elastomers. The existence of crosslinks and other topological constraints in rubber matrices (entanglements and filler–rubber interactions, among others) renders the fast segmental fluctuations of the polymeric chains non-isotropic, obtaining nonzero residual dipolar couplings, which is the main observable of MQ-NMR experiments. A new software, Multiple quantum nuclear magnetic resonance analyzer for Elastomeric Networks v2 (MEW2), provides a new tool to facilitate the study of the molecular structure of elastomeric materials. This program quantitatively analyzes two different sets of experimental data obtained in the same experiment, which are dominated by multiple-quantum coherence and polymer dynamics. The proper quantification of non-coupled network defects (dangling chain ends, loops, etc.) allows the analyzer to normalize the multiple quantum intensity, obtaining a build-up curve that contains the structural information without any influence from the rubber dynamics. Finally, it provides the spatial distribution of crosslinks using a fast Tikhonov regularization process based on a statistical criterion. As a general trend, this study provides an automatic solution to a tedious procedure of analysis, demonstrating a new tool that accelerates the calculations of network structure using <sup>1</sup>H MQ-NMR low-field time-domain experiments for elastomeric compounds.https://www.mdpi.com/2073-4360/15/20/4058rubber networksoftwareautomatizationlow-field NMR spectroscopyMQ-NMRvulcanization |
| spellingShingle | Fernando M. Salamanca Zenen Zepeda-Rodríguez Laura Diñeiro Marina M. Escrivá Rebeca Herrero Rodrigo Navarro Juan L. Valentín Introducing “MEW2” Software: A Tool to Analyze MQ-NMR Experiments for Elastomers Polymers rubber network software automatization low-field NMR spectroscopy MQ-NMR vulcanization |
| title | Introducing “MEW2” Software: A Tool to Analyze MQ-NMR Experiments for Elastomers |
| title_full | Introducing “MEW2” Software: A Tool to Analyze MQ-NMR Experiments for Elastomers |
| title_fullStr | Introducing “MEW2” Software: A Tool to Analyze MQ-NMR Experiments for Elastomers |
| title_full_unstemmed | Introducing “MEW2” Software: A Tool to Analyze MQ-NMR Experiments for Elastomers |
| title_short | Introducing “MEW2” Software: A Tool to Analyze MQ-NMR Experiments for Elastomers |
| title_sort | introducing mew2 software a tool to analyze mq nmr experiments for elastomers |
| topic | rubber network software automatization low-field NMR spectroscopy MQ-NMR vulcanization |
| url | https://www.mdpi.com/2073-4360/15/20/4058 |
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