The Effect of Cross-Linking Type on EPDM Elastomer Dynamics and Mechanical Properties: A Molecular Dynamics Simulation Study
| dc.contributor.author | Wang, Yajian | en |
| dc.contributor.author | Liu, Huifang | en |
| dc.contributor.author | Li, Pengpeng | en |
| dc.contributor.author | Wang, Linbing | en |
| dc.date.accessioned | 2022-03-28T14:04:21Z | en |
| dc.date.available | 2022-03-28T14:04:21Z | en |
| dc.date.issued | 2022-03-24 | en |
| dc.date.updated | 2022-03-24T14:46:47Z | en |
| dc.description.abstract | 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. | en |
| dc.description.version | Published version | en |
| dc.format.mimetype | application/pdf | en |
| dc.identifier.citation | Wang, Y.; Liu, H.; Li, P.; Wang, L. The Effect of Cross-Linking Type on EPDM Elastomer Dynamics and Mechanical Properties: A Molecular Dynamics Simulation Study. Polymers 2022, 14, 1308. | en |
| dc.identifier.doi | https://doi.org/10.3390/polym14071308 | en |
| dc.identifier.uri | http://hdl.handle.net/10919/109460 | en |
| dc.language.iso | en | en |
| dc.publisher | MDPI | en |
| dc.rights | Creative Commons Attribution 4.0 International | en |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | en |
| dc.subject | EPDM | en |
| dc.subject | cross-linking | en |
| dc.subject | MD simulation | en |
| dc.subject | free volume | en |
| dc.subject | radius of gyration | en |
| dc.title | The Effect of Cross-Linking Type on EPDM Elastomer Dynamics and Mechanical Properties: A Molecular Dynamics Simulation Study | en |
| dc.title.serial | Polymers | en |
| dc.type | Article - Refereed | en |
| dc.type.dcmitype | Text | en |