A combined experimental and molecular dynamics simulation study on the miscibility of Eucommia ulmoides gum with butadiene rubber

Li, Feizhou; Lu, Zhenlin; Wang, Xinsheng; Xi, Yuntao

doi:10.1007/s10965-017-1245-0

Cited by 10 publications

(8 citation statements)

References 15 publications

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“…After ageing, the peaks at 3360.49 cm −1 , 2921.4 cm −1 , and 1732 cm −1 increased in intensity and were broadened, which indicates that several oxygen-containing groups were produced in the ageing process. These three bands appeared more prominently in the NBR/GE sample, and this could be a combination frequency of the CH + OH group, 16,19 indicating cross-linking between NBR and GE.…”

Section: Atr-ftir Analysismentioning

confidence: 92%

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Investigation of Ageing Behaviour of Nitrile-Butadiene Rubber with Added Graphene in an Accelerated Thermal Ageing Environment

Gao

Guo

2018

Kem. Ind.

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In this paper, the thermal ageing of nitrile-butadiene rubber (NBR) reinforced with different graphene (GE) concentrations has been investigated. NBR and NBR-GE composites were exposed to an accelerated thermal ageing environment produced by an air-circulating oven for seven days. The mechanical properties, chemical changes, and thermal stability of ageing samples and neat samples were evaluated. The results showed that the surface damage of NBR was severe and inhomogeneous, and the degree of ageing was most serious on the edge region of the voids, but NBR-GE composites were changed slightly before and after ageing. The tensile strength increased with the increase of GE concentration, up to a maximum value, and decreased with further increases in GE concentration. The GE embedded crosslinked network limited the segment movement of chains in the stretch direction and played a role in the composites properties, and the GE sheets (contained the functional groups of −OH, −C=O and C=C) after ageing. This behaviour may indicate greater interface adhesion between the GE and NBR. In addition, results obtained by thermogravimetric analysis (TGA) indicated that the thermal stability of NBR significantly changed with accelerated thermal ageing environment, but with addition of a certain amount of GE to NBR, the thermal stability of NBR could be improved. The NBR/GE composites exhibited good comprehensive performance with a mass fraction of GE of 10 %. Before and after the thermal ageing, the failure mechanism of NBR-GE composites appeared intergranular and ductile fracture, respectively.

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Section: Atr-ftir Analysismentioning

confidence: 92%

“…The NBR-GE preparation process refers to the study of Li Feizhou's Butadiene Rubber. 16 The prepared sheet was shaped by hot pressing using a vulcanizing machine (150 °C, 20 MPa, and 60 min), and the composites were used for the performance tests. …”

Section: Methodsmentioning

confidence: 99%

Investigation of Ageing Behaviour of Nitrile-Butadiene Rubber with Added Graphene in an Accelerated Thermal Ageing Environment

Gao

Guo

2018

Kem. Ind.

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“…The Blends simulation can be used to calculate the compatibility of binary mixtures. 18 Repeating units of NR and BR were constructed, and Blends calculations were set up to evaluate the compatibility between the two rubbers. Geometry optimisation was performed using the Dreiding force field and QEq charges.…”

Section: Blends Simulationmentioning

confidence: 99%

“…21 It has been shown that the solubility parameter (δ) and density of polymers stabilize and converge to a constant value with the increasing molecular chain length. 13,18,22 The solubility parameter (δ) and density of NR and BR at different molecular weights need to be calculated to determine the minimum size. Figure 2 shows the relationship of repeating units and the solubility parameter and density.…”

Section: Simulationmentioning

confidence: 99%

Compatibility analysis between natural rubber/polybutadiene rubber and protective waxes based on experiments and materials studio simulations

Jiang,

Li,

Yong

2024

J of Applied Polymer Sci

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Protective waxes are typically mixtures of paraffin and microcrystalline waxes that retard the aging of unsaturated rubbers and are widely used in rubber products. The wax solubility of rubber products is important for understanding the migration behavior and film formation of waxes and determining the appropriate wax content in rubber compounds. In this article, protective waxes were applied to natural rubber (NR)/polybutadiene rubber (BR) based sidewall rubber and the compatibility between NR and BR and the protective wax dissolution in these rubbers were investigated with a focus on the former investigation through Materials Studio simulations. It was found that the simulation results are strongly correlated with the wax migration test results on compounded and cured rubber at different NR/BR mass ratios. Blends and mesoscopic dynamics simulations yielded good compatibility between NR and BR and favorable blend morphology. By analyzing the solubility parameter, R value, mean square displacement and diffusion coefficient of wax chains with different lengths in the NR/BR matrix, the mechanism and reasons for the wax precipitation variation of protective waxes at varying NR/BR mass ratios were analyzed from a microstructural point of view, which provides strong theoretical support for the design of the molecular structure of protective waxes.

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“…The analysis dialogue in the blend-module allows us to examine the interaction parameter (χ), the energy mixing, and the phase diagrams. This blend-module system was validated by its calculations done in the Material studio [47,48].…”

Section: Parameters To Predict the Miscibilitymentioning

confidence: 99%

Molecular Dynamics Simulation of Polysulfone and Polystyrene-co-maleic Anhydride Blends Compatibility: A mesoscopic, Ewald Approach and Experimental Comparison

Tesha

2021

Preprint

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This work aims to use molecular modeling to envisage the compatibility of Polysulfone (PSF) and Poly (styrene-co-maleic anhydride) (PSMA) polymers blend. A blend-module was developed based on the molecular dynamics (MD) technique compared to an experimental study. Molecular dynamics simulations were achieved using the condensed phase-optimized molecular-potentials for atomistic simulation studies (COMPASS) force field with atomic-based electrostatic. The PSF/PSMA blend compatibility facets and thermodynamic Gibb’s free energy across ranges of PSF/PSMA blend compositions were calculated. In doing so, the Flory Huggins chi interaction parameter of mixing (χ) and solubility parameters (δ) were computed from 298K and on increasing temperature to predict the miscibility of the polymers blend in the amorphous cell model by atomistic simulations. It was found that the blend-system is miscible using the interaction chi parameter of Florry Huggins at a temperature above 400K. At higher time-step, mesoscopic simulations for PSF/PSMA reached equilibrium and computed free energy. Mixing energy indicated the stability of the PSF/PSMA polymer blend. The results of this work narrate to the Flory Huggins theory enthalpy of mixing for binary blend polymers at 40 and 60 % PSMA.Additionally, the kinetic phase of the miscibility/immiscibility of the PSF/PSMA blend system's miscibility/immiscibility was examined using Differential Scanning Calorimetry (DSC). The result confirms the good interaction between the two polymers through the shift of glass transition temperature (Tg) values within individual polymers Tg. It is crucial to investigate the miscibility of two different polymers for a variety of polymer applications. The MD simulation provides a powerful, accurate computational tool in the estimation of polymer compatibilities.

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A combined experimental and molecular dynamics simulation study on the miscibility of Eucommia ulmoides gum with butadiene rubber

Cited by 10 publications

References 15 publications

Investigation of Ageing Behaviour of Nitrile-Butadiene Rubber with Added Graphene in an Accelerated Thermal Ageing Environment

Investigation of Ageing Behaviour of Nitrile-Butadiene Rubber with Added Graphene in an Accelerated Thermal Ageing Environment

Compatibility analysis between natural rubber/polybutadiene rubber and protective waxes based on experiments and materials studio simulations

Molecular Dynamics Simulation of Polysulfone and Polystyrene-co-maleic Anhydride Blends Compatibility: A mesoscopic, Ewald Approach and Experimental Comparison

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