Study of the glass transition temperature and the mechanical properties of PET/modified silica nanocomposite by molecular dynamics simulation

Wang, Yuhua; Wang, Weihua; Zhang, Zhiqiang; Xu, Liancai; Li, Ping

doi:10.1016/j.eurpolymj.2015.11.038

Cited by 133 publications

(57 citation statements)

References 33 publications

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“…One of the best ways to reinforce mechanisms in polymer matrices is to transfer the shear stresses in the nanoparticle-matrix interface and to nucleate a 3D nanostructured network. It reduces the mobility of the polymer bonds, thus leading to changes in the elastic modulus of the nanocomposite [70,71]. Table1 illustrates the mechanical properties of HDPE and nanocomposites i.e.…”

Section: Characterizationmentioning

confidence: 99%

Experimental design of Al ₂ O ₃ /MWCNT/HDPE hybrid nanocomposites for hip joint replacement

et al. 2020

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Fracture in the hip joint is a major and quite common health issue, particularly for the elderly. The loads exploited by the lower limbs are very acute and severe; in the femur, they can be several folds higher than the whole weight of the body. Nanotechnology and nanocomposites offer great potential in biomedical applications. The organic materials are more biocompatible. Mechanical properties like strength and hardness are challenging parameters which control the selection of a joint. HDPE in its pure form has been successfully used as a prosthetic foot (external) but failed as an implant material due to limited mechanical properties. High-density polyethylene thermoplastic polymer (HDPE) and multi-walled carbon nanotubes (MWCNT)/Nano-Alumina is selected as a potential material for a biomedical implant and its mechanical properties and biocompatibility have been discussed. HDPE/MWCNT/Alumina (Al 2 O 3) nanocomposites have not been explored yet for prosthetic implants. These nanocomposites were prepared in this investigation in different compositions. Prepared material has been physiochemically characterized to check the morphology and the structure. MWCNTs enhanced hardness and elastic modulus of the HDPE. Optimization of the material composition revealed that hybrid composite with structure (2.4% Al 2 O 3 and 0.6% MWCNT) exhibits better mechanical properties compared to other ratios with 3% MWCNTs and 5% MWCNTs. Thermal gravimetric analysis (TGA) dedicates that the percentage of crystallization has been increased to 6% after adding MWCNT to HDPE. The moisture absorption decreased to 90% with 5% MWCNT. Experimental results of Colorimetric assay (MTT) of a normal human epithelial cell line (1-BJ1) over Al 2 O 3 /MWCNT@HDPE showed <20% cytotoxic activity, proving its acceptance for medical use. HDPE/MWCNT/Al 2 O 3 nanocomposites emerged as a candidate material for artificial joints.

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Section: Characterizationmentioning

confidence: 99%

Experimental design of Al ₂ O ₃ /MWCNT/HDPE hybrid nanocomposites for hip joint replacement

et al. 2020

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“…The results indicate that chain segmental dynamics is slower at the PE/graphene interface than the bulk one. Wang et al have performed the mechanical properties of PET/silica composites by MD simulations in detail [39]. The simulation results shown that nanocomposites have the higher mechanical properties in comparison with those in pure PET system, ascribing a stronger interaction between the modified silica and polymer chains.…”

Section: Introductionmentioning

confidence: 99%

Surface Modification Design for Improving the Strength and Water Vapor Permeability of Waterborne Polymer/SiO2 Composites: Molecular Simulation and Experimental Analyses

Liu³

et al. 2020

Polymers

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Polymer-based nanocomposites properties are greatly affected by interfacial interaction. Polyacrylate nanocomposites have been widely studied, but few studies have been conducted on their interface mechanism. Therefore, there was an urgent demand for providing a thorough understanding of the polymethyl acrylate/SiO2 (PMA/SiO2) nanocomposites to obtain the desired macro-performance. In this paper, a methodology, which combined molecular dynamics simulation with experimental researches, was established to expound the effect of the surface structure of SiO2 particles which were treated with KH550, KH560 or KH570 (KH550-SiO2, KH560-SiO2 and KH570-SiO2) on the mechanical characteristic and water vapor permeability of polymethyl acrylate/SiO2 nanocomposites. The polymethyl acrylate/SiO2 nanocomposites were analyzed in binding energy and mean square displacement. The results indicate that PMA/KH570-SiO2 had the highest tensile strength, while PMA/KH550-SiO2 had the highest elongation at break at the same filler content; KH550-SiO2 spheres can significantly improve water vapor permeability of polyacrylate film.

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“…The g is a bulk phase property reflecting the molecular mobility of the amorphous phase, but molecules near surfaces may show significantly different mobility, 75 either increased 76 or decreased. 77 Thus, the increased solid surface to lactose phase ratio when increasing the Na-MMT component in the nanocomposite may increase the Tg. Also, varying size of the domains with non-intercalated lactose, which at low lactose fractions can be considerably small, can also contribute.…”

Section: The Decrease Of the Cpmentioning

confidence: 99%

Structure and Mobility of Lactose in Lactose/Sodium Montmorillonite Nanocomposites

et al. 2016

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This study aims at investigating the molecular level organization and molecular mobility in montmorillonite nanocomposites with the uncharged organic low-molecular-weight compound lactose commonly used in pharmaceutical drug delivery, food technology, and flavoring. Nanocomposites were prepared under slow and fast drying conditions, attained by drying at ambient conditions and by spray-drying, respectively. A detailed structural investigation was performed with modulated differential scanning calorimetry, powder X-ray diffraction, solidstate nuclear magnetic resonance, scanning electron microscopy, microcalorimetry, and molecular dynamic simulations. The lactose was intercalated in the sodium montmorillonite interlayer space regardless of the clay content, drying rate, or humidity exposure. Although, the spray-drying resulted in higher proportion of intercalated lactose compared with the drying under 2 ambient conditions, non-intercalated lactose was present at 20 wt% lactose content. This indicates limitations in maximum load capacity of nonionic organic substances into the montmorillonite interlayer space. Furthermore, a fraction of the intercalated lactose in the cospray-dried nanocomposites diffused out from the clay interlayer space upon humidity exposure.Also, the lactose in the nanocomposites demonstrated higher molecular mobility than that of neat amorphous lactose. This study provides a foundation for understanding functional properties of nanocomposites, such as loading capacity and physical stability.

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Study of the glass transition temperature and the mechanical properties of PET/modified silica nanocomposite by molecular dynamics simulation

Cited by 133 publications

References 33 publications

Experimental design of Al ₂ O ₃ /MWCNT/HDPE hybrid nanocomposites for hip joint replacement

Experimental design of Al ₂ O ₃ /MWCNT/HDPE hybrid nanocomposites for hip joint replacement

Surface Modification Design for Improving the Strength and Water Vapor Permeability of Waterborne Polymer/SiO2 Composites: Molecular Simulation and Experimental Analyses

Structure and Mobility of Lactose in Lactose/Sodium Montmorillonite Nanocomposites

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Study of the glass transition temperature and the mechanical properties of PET/modified silica nanocomposite by molecular dynamics simulation

Cited by 133 publications

References 33 publications

Experimental design of Al 2 O 3 /MWCNT/HDPE hybrid nanocomposites for hip joint replacement

Experimental design of Al 2 O 3 /MWCNT/HDPE hybrid nanocomposites for hip joint replacement

Surface Modification Design for Improving the Strength and Water Vapor Permeability of Waterborne Polymer/SiO2 Composites: Molecular Simulation and Experimental Analyses

Structure and Mobility of Lactose in Lactose/Sodium Montmorillonite Nanocomposites

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Experimental design of Al ₂ O ₃ /MWCNT/HDPE hybrid nanocomposites for hip joint replacement

Experimental design of Al ₂ O ₃ /MWCNT/HDPE hybrid nanocomposites for hip joint replacement