Cargando…
The Effect of Cross-Linking Type on EPDM Elastomer Dynamics and Mechanical Properties: A Molecular Dynamics Simulation Study
The cross-linking structure of the Ethylene-propylene-diene monomer (EPDM) is made up of a number of cross-linking types, including carbon atoms from the main chain or monomer and ether crosslinks formed during degradation. Through molecular dynamic simulations, the contribution of each type of cros...
Autores principales: | , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9003086/ https://www.ncbi.nlm.nih.gov/pubmed/35406181 http://dx.doi.org/10.3390/polym14071308 |
_version_ | 1784686047883427840 |
---|---|
author | Wang, Yajian Liu, Huifang Li, Pengpeng Wang, Linbing |
author_facet | Wang, Yajian Liu, Huifang Li, Pengpeng Wang, Linbing |
author_sort | Wang, Yajian |
collection | PubMed |
description | The cross-linking structure of the Ethylene-propylene-diene monomer (EPDM) is made up of a number of cross-linking types, including carbon atoms from the main chain or monomer and ether crosslinks formed during degradation. Through molecular dynamic simulations, the contribution of each type of cross-linked structure to the dynamics and mechanical properties of EPDM, the study’s focus, were investigated. Cross-linking between the tertiary carbons of two main chains, cross-linking at the monomer’s unsaturated position, ether cross-linking after oxidation, and other combinations of target cross-linked carbon atoms from different positions, totaling eight types of cross-linked types, were mixed with EPDM free chains in a 1:1 ratio to form eight types of cross-linked EPDMs. These varieties of cross-linked EPDMs were then compared to an uncross-linked EPDM in terms of density, radius of gyration, free volume, mean square displacement, and uniaxial tensile stress-strain curves. It was found that the cross-linking was always proven to have a favorable influence on mechanical characteristics; however, the relaxation inhibition effect varied. The cross-linking between the diene monomer at the C9 position resulted in a more flexible molecular shape and was more than double the free volume of the uncross-linked EPDM, resulting in an improved diffusion ability. The ether cross-linking produced by the oxidation of the side chain cross-linking improved the positive contribution to stiffness and enhanced the inhibitory impact on diffusion properties, whereas the main chain cross-linking had the opposite effect. The research presented in this study leads to a better knowledge of the microscopic aspects underlying EPDM performance. |
format | Online Article Text |
id | pubmed-9003086 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-90030862022-04-13 The Effect of Cross-Linking Type on EPDM Elastomer Dynamics and Mechanical Properties: A Molecular Dynamics Simulation Study Wang, Yajian Liu, Huifang Li, Pengpeng Wang, Linbing Polymers (Basel) Article The cross-linking structure of the Ethylene-propylene-diene monomer (EPDM) is made up of a number of cross-linking types, including carbon atoms from the main chain or monomer and ether crosslinks formed during degradation. Through molecular dynamic simulations, the contribution of each type of cross-linked structure to the dynamics and mechanical properties of EPDM, the study’s focus, were investigated. Cross-linking between the tertiary carbons of two main chains, cross-linking at the monomer’s unsaturated position, ether cross-linking after oxidation, and other combinations of target cross-linked carbon atoms from different positions, totaling eight types of cross-linked types, were mixed with EPDM free chains in a 1:1 ratio to form eight types of cross-linked EPDMs. These varieties of cross-linked EPDMs were then compared to an uncross-linked EPDM in terms of density, radius of gyration, free volume, mean square displacement, and uniaxial tensile stress-strain curves. It was found that the cross-linking was always proven to have a favorable influence on mechanical characteristics; however, the relaxation inhibition effect varied. The cross-linking between the diene monomer at the C9 position resulted in a more flexible molecular shape and was more than double the free volume of the uncross-linked EPDM, resulting in an improved diffusion ability. The ether cross-linking produced by the oxidation of the side chain cross-linking improved the positive contribution to stiffness and enhanced the inhibitory impact on diffusion properties, whereas the main chain cross-linking had the opposite effect. The research presented in this study leads to a better knowledge of the microscopic aspects underlying EPDM performance. MDPI 2022-03-24 /pmc/articles/PMC9003086/ /pubmed/35406181 http://dx.doi.org/10.3390/polym14071308 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/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 (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Wang, Yajian Liu, Huifang Li, Pengpeng Wang, Linbing The Effect of Cross-Linking Type on EPDM Elastomer Dynamics and Mechanical Properties: A Molecular Dynamics Simulation Study |
title | The Effect of Cross-Linking Type on EPDM Elastomer Dynamics and Mechanical Properties: A Molecular Dynamics Simulation Study |
title_full | The Effect of Cross-Linking Type on EPDM Elastomer Dynamics and Mechanical Properties: A Molecular Dynamics Simulation Study |
title_fullStr | The Effect of Cross-Linking Type on EPDM Elastomer Dynamics and Mechanical Properties: A Molecular Dynamics Simulation Study |
title_full_unstemmed | The Effect of Cross-Linking Type on EPDM Elastomer Dynamics and Mechanical Properties: A Molecular Dynamics Simulation Study |
title_short | The Effect of Cross-Linking Type on EPDM Elastomer Dynamics and Mechanical Properties: A Molecular Dynamics Simulation Study |
title_sort | effect of cross-linking type on epdm elastomer dynamics and mechanical properties: a molecular dynamics simulation study |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9003086/ https://www.ncbi.nlm.nih.gov/pubmed/35406181 http://dx.doi.org/10.3390/polym14071308 |
work_keys_str_mv | AT wangyajian theeffectofcrosslinkingtypeonepdmelastomerdynamicsandmechanicalpropertiesamoleculardynamicssimulationstudy AT liuhuifang theeffectofcrosslinkingtypeonepdmelastomerdynamicsandmechanicalpropertiesamoleculardynamicssimulationstudy AT lipengpeng theeffectofcrosslinkingtypeonepdmelastomerdynamicsandmechanicalpropertiesamoleculardynamicssimulationstudy AT wanglinbing theeffectofcrosslinkingtypeonepdmelastomerdynamicsandmechanicalpropertiesamoleculardynamicssimulationstudy AT wangyajian effectofcrosslinkingtypeonepdmelastomerdynamicsandmechanicalpropertiesamoleculardynamicssimulationstudy AT liuhuifang effectofcrosslinkingtypeonepdmelastomerdynamicsandmechanicalpropertiesamoleculardynamicssimulationstudy AT lipengpeng effectofcrosslinkingtypeonepdmelastomerdynamicsandmechanicalpropertiesamoleculardynamicssimulationstudy AT wanglinbing effectofcrosslinkingtypeonepdmelastomerdynamicsandmechanicalpropertiesamoleculardynamicssimulationstudy |