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Temperature dependence of the interfacial bonding characteristics of silica/styrene butadiene rubber composites: a molecular dynamics simulation study.

ABSTRACT: Based on our previous studies on the modification of in-chain styrene butadiene rubber (SBR) using 3-mercaptopropionic acid as well as its composites filled with silica, we further constructed two types of models (amorphous and layered) to investigate the temperature dependence of the interfacial bonding characteristics of silica/SBR composites via molecular dynamics (MD) simulation. The competing effects of rubber-rubber interactions and filler-rubber interactions were identified, and the relationship between the competing effects and the temperature was determined. Besides this, the effect of temperature on the mobility and distribution of SBR chains on the surface of silica was investigated. It was found that the stronger the interfacial interactions, the less sensitive the motion of SBR chains to temperature. Finally, the number and length of hydrogen bonds as a function of temperature were analyzed. These simulated results deepened the understanding of interface temperature dependence of the silica/SBR composites and gave a molecular level explanation for the existence of an optimum modifier content (14.2 wt%) that is temperature independent.

SUBMITTER: Luo Y

PROVIDER: S-EPMC9076183 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature

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Temperature dependence of the interfacial bonding characteristics of silica/styrene butadiene rubber composites: a molecular dynamics simulation study.

Luo Yanlong Y Liu Haobei H Xiang Bo B Chen Xianling X Yang Wei W Luo Zhenyang Z

RSC advances 20191203 68

Based on our previous studies on the modification of in-chain styrene butadiene rubber (SBR) using 3-mercaptopropionic acid as well as its composites filled with silica, we further constructed two types of models (amorphous and layered) to investigate the temperature dependence of the interfacial bonding characteristics of silica/SBR composites <i>via</i> molecular dynamics (MD) simulation. The competing effects of rubber-rubber interactions and filler-rubber interactions were identified, and th ...[more]

PMID: 35541406

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Project description:Styrene-butadiene rubber (SBR) is a synthetic polymer primarily used in the tire industry, due to its good collaborative properties with additives and fillers. In the present work, we aim to synthesize an SBR composite reinforced with graphene oxide filler to be made biodegradable. In composite preparation, we fabricated styrene-butadiene rubber/graphene oxide/collagen (SBR/GO/COL) composites by adding a biodegradable biomolecule of elastin collagen fillers at 1.5 wt% and 2.5 wt%. Those prepared SBR/GO/COL composites, along with pure SBR and SBR/GO as control samples, were characterized using advanced analysis techniques, and their biodegradability was also evaluated. From microscopy examination results, the morphology of pure SBR had been improved after the addition of GO for SBR/GO composite by revealing a compact structure with a smoother surface. As for the SBR/GO/1.5COL sample, the 1.5 wt% COL filler was found to be effectively embedded in the SBR/GO matrix. However, the 2.5 wt% COL amount led to the formation of an aggregated structure in the SBR/GO/2.5COL sample due to the unreacted interface between COL filler and SBR/GO. The porosity had also been improved for SBR/GO/1.5COL sample, imparting it with a surface area suitable for tires in the automobile industry. From elemental analysis, the presence of nitrogen was detected for the collagen-filled SBR composite, proving the successful incorporation of collagen fibrils. The physicochemical analysis also detected a trace of graphene oxide and collagen functional groups in the SBR composite. In addition, the thermal analysis revealed those collagen-filled composites had stable heat tolerance behavior, which is suitably used in extreme weather conditions. Moreover, the SBR/GO/1.5COL sample exhibited good characteristics in both mechanical and biodegradable properties. Thus, the product of SBR/GO/1.5COL could be regarded as a promising composite for green tires in the auto industry in the future.

Dataset Information

Temperature dependence of the interfacial bonding characteristics of silica/styrene butadiene rubber composites: a molecular dynamics simulation study.

Publications

Temperature dependence of the interfacial bonding characteristics of silica/styrene butadiene rubber composites: a molecular dynamics simulation study.

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