Introducing “MEW2” Software: A Tool to Analyze MQ-NMR Experiments for Elastomers

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...

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Bibliographic Details
Published in:Polymers Vol. 15; no. 20; p. 4058
Main Authors: Salamanca, Fernando M., Zepeda-Rodríguez, Zenen, Diñeiro, Laura, Escrivá, Marina M., Herrero, Rebeca, Navarro, Rodrigo, Valentín, Juan L.
Format: Journal Article
Language:English
Published: Basel MDPI AG 01-10-2023
MDPI
Subjects:
Automation
automatization
Coherence
Couplings
Crosslinked polymers
Crosslinking
Dynamic structural analysis
Elastomers
Experiments
low-field NMR spectroscopy
Molecular structure
Molecular weight
MQ-NMR
NMR spectroscopy
Polymer melts
Product introduction
Quantum phenomena
Regularization
Rubber
rubber network
Software
Spatial distribution
Time domain analysis
vulcanization
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Summary: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 1H MQ-NMR low-field time-domain experiments for elastomeric compounds.
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content type line 23
ISSN:2073-4360
2073-4360
DOI:10.3390/polym15204058