Composition effects on thermodynamic properties and interfacial structure in styrene-butadiene rubber: A combined experimental and simulation study

Ruifang, Shi; Ma, Jule; Songb, Xianyu; Zhan, Bicai; Xu, Xiaofei; Zhao, Teng; He, Jionghao

doi:10.1016/j.ces.2023.118750

Cited by 3 publications

(2 citation statements)

References 47 publications

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“…Figure b shows the order parameter of bond vectors in the PBT main chains. The order parameter is defined by , .25ex2ex S = 3 2 false⟨ cos 2 0.25em θ false⟩ − 1 2 where ⟨ · ⟩ denotes the ensemble average. θ is the angle between the bond vectors and the AP surface; see the inset schematic in Figure b.…”

Section: Resultsmentioning

confidence: 99%

Promoting Cross-Link Reaction of Polymers by the Matrix–Filler Interface Effect: Role of Coupling Agents and Intermediate Linkers

Huang,

Wang,

Wang

et al. 2024

J. Phys. Chem. B

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The matrix−filler interface effect plays an important role in determining the structural stability and mechanical properties of polymer composite materials, which remain ambiguous and need to be studied. The network-forming dynamics of poly(3,3-bis (azidomethyl) oxetane−tetrahydrofuran) (PBT) at the ammonium perchlorate (AP) surface was studied by using atomistic molecular dynamics simulation, considering the additives of curing agent toluene diisocyanate (TDI), cross-linker trimethylolpropane (TMP), and coupling agent triethanolamine (TEA). The presence of the AP surface promotes chain cross-link reaction, which is attributed to the increased production of intermediate linkers formed by TDI, TMP, and TEA. The intermediate linker has three reactive sites that can react with PBT main chains to form a cross-linked structure. Owing to the strong interaction with the AP surface, the coupling agent TEA plays a dominant role in forming the intermediate linker. At the early stage of network forming (reaction ratio r < 30%), the AP surface adsorbs TEA, which leads to a maximum contact density to PBT. As r increases to 60%, the density of intermediate linkers near the AP surface reaches a maximum value. Consequently, the chain cross-link reactions between the intermediate linker and PBT main chains are enhanced as r > 60%. This work explains the micromechanism of the promotion of chain cross-link reaction by the interface effect and provides important insights on designing polymer materials with high mechanical properties.

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Section: Resultsmentioning

confidence: 99%

Promoting Cross-Link Reaction of Polymers by the Matrix–Filler Interface Effect: Role of Coupling Agents and Intermediate Linkers

Huang,

Wang,

Wang

et al. 2024

J. Phys. Chem. B

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“…Various simulation studies are reviewed on modeling, calculating, and analyzing enhanced elasticity, tensile, and fracture properties of carbon nanotubes and graphene sheet/polymer composites. Shi et al 6 studied the thermodynamic properties of SBR through molecular dynamics (MD) simulation combined with experimental methods. Studies have shown that lower styrene content makes SBR have better thermal stability, and the inclusion of styrene/vinyl limits the movement of polymer chains.…”

Section: Introductionmentioning

confidence: 99%

Study on micromolecular mechanical properties of C-atom reinforced SBR polymer composites

Chen,

Liu,

Fan

et al. 2024

Sci Rep

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A three-layer microscopic model with Fe atoms as the top and bottom layer and SBR polymer composites as the middle layer and SBR polymer composite was established and studied. By adding C atoms as reinforcement, the stability and elastic modulus and frictional coefficient changes of SBR polymer composites before and after adding C atoms were studied. In this study, the molecular dynamics method was used to change of elastic modulus was observed by stretching, compression and shear of the SBR polymer composite; The simulation shows that after adding C atom the elastic modulus of SBR polymer composite increased, the friction coefficient of polymer composite upper and lower decreases and the relative atomsic concentration, temperature, velocity, overall temperature average, kinetic energy, total energy and MSD in the thickness direction are reduced after adding C atoms. The stability of SBR polymer composites is enhanced, and the deformation under shear is weakened. In addition, it is found that the binding energy between SBR polymer composites and Fe atoms is reduced after adding C atoms.The stability of SBR polymer composites is improved during use. This work provides a method for studying the properties of rubber composites by studying the enhancement of the stability of SBR polymer composites from the microscopic point of view.

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Contrastive loss with dynamic margin for rubber-recipe physical-property prediction

Park,

Kim,

Park

et al. 2024

Engineering Optimization

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Composition effects on thermodynamic properties and interfacial structure in styrene-butadiene rubber: A combined experimental and simulation study

Cited by 3 publications

References 47 publications

Promoting Cross-Link Reaction of Polymers by the Matrix–Filler Interface Effect: Role of Coupling Agents and Intermediate Linkers

Promoting Cross-Link Reaction of Polymers by the Matrix–Filler Interface Effect: Role of Coupling Agents and Intermediate Linkers

Study on micromolecular mechanical properties of C-atom reinforced SBR polymer composites

Contrastive loss with dynamic margin for rubber-recipe physical-property prediction

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