Tailoring and probing particle–polymer interactions in PMMA/silica nanocomposites

Qu, Meng; Meth, Jeffrey S.; Blackman, Gregory S.; Cohen, Gordon M.; Sharp, Kenneth G.; Vliet, Krystyn J. Van

doi:10.1039/c1sm05668a

Cited by 25 publications

(24 citation statements)

References 45 publications

(61 reference statements)

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“…At the same time, ABWs acted as seeds for the grain growth of nanoZrO2 to form large elongated grains around the whiskers, thus resulting in a good grain mircostructure [27][28][29] . Due to the enormous specific surface area, high surface energy, and active chemical properties, nanoparticles have a strong tendency to aggregate and decrease particle-polymer interactions, thus lowering the reinforcement of PMMA 9,30) . In the present study, the strategy to modulate the dispersion of fillers and particle-polymer interactions was to surface-treat nanoZrO 2 and ABWs with a silane coupling agent (γ-MPTS).…”

Section: Discussionmentioning

confidence: 99%

Hybrid effects of zirconia nanoparticles with aluminum borate whiskers on mechanical properties of denture base resin PMMA

Zhang

Huang

et al. 2014

Dent. Mater. J.

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The aim of this study was to investigate the hybrid effects of ZrO 2 nanoparticles (nano-ZrO 2 ) and aluminum borate whiskers (ABWs) on flexural strength and surface hardness of denture base resin, polymethyl methacrylate (PMMA). Both nano-ZrO 2 and ABWs were modified by silane coupling agent (Z6030) before being mixed with PMMA. Various amounts of silanized nano-ZrO 2 and ABWs were mixed with PMMA to prepare ZrO 2 -ABW/PMMA composites. Flexural strength and surface hardness were evaluated using threepoint bending test and Vickers hardness test respectively. Fractured surfaces were also observed by scanning electron microscopy (SEM). The mechanical behaviors of silanized ZrO 2 -ABW/PMMA composites were significantly improved. Flexural strength reached a maximum value of 108.01±5.54 MPa when 2 wt% of nano-ZrO 2 was mixed with ABWs at a ZrO 2 /ABW ratio of 1:2, amounting to an increase of 52% when compared with pure PMMA. Surface hardness achieved a maximum value of 22.50±0.86 MPa when 3 wt% of nano-ZrO 2 was mixed with ABWs at the same ZrO 2 /ABW ratio, which was an increase of 27% when compared with pure PMMA.

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Section: Discussionmentioning

confidence: 99%

Hybrid effects of zirconia nanoparticles with aluminum borate whiskers on mechanical properties of denture base resin PMMA

Zhang

Huang

et al. 2014

Dent. Mater. J.

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“…1,2 Nature also takes advantage of this general approach with exquisite enzymatic control of biomineralization to form many types of condensed biosilicas. 3 Hydrated silica NPs are also widely used as fillers to enhance the physical and mechanical properties of other materials (e.g., cement-based materials, 4 coatings, 5 and polymers 6 ). Understanding interactions between silica and water at the nanometre and sub-nanometre scale has also led to fundamental insights into the formation of mesoporous zeolites, 7 geological weathering of silicate minerals, 8 and the aqueous corrosion of silica-based materials.…”

Section: Introductionmentioning

confidence: 99%

Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields

Escatllar

Ugliengo

Bromley

2017

The Journal of Chemical Physics

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We analyze the performance of the FFSiOH force field and two parameterisations of the ReaxFF force field for modeling hydroxylated nanoscale silica (SiO). Such nanosystems are fundamental in numerous aspects of geochemistry and astrochemistry and also play a key role during the hydrothermal synthesis of technologically important nanoporous silicas (e.g., catalysts, absorbents, and coatings). We consider four aspects: structure, relative energies, vibrational spectra, and hydroxylation energies, and compare the results with those from density functional calculations employing a newly defined dataset (HND: Hydroxylated Nanosilica Dataset). The HND consists of three sets of (SiO)(HO) nanoparticles (NPs), each with a different degree of hydroxylation and each containing between 23 and 26 distinct isomers and conformers. We also make all HND reference data openly available. We further consider hydroxylated silica NPs of composition (SiO)(HO) with M = 4, 8, 16, and 24 and infinite surface slabs of amorphous silica, both with variable hydroxylation. For energetics, both ReaxFF and FFSiOH perform well for NPs with an intermediate degree of hydroxylation. For increased hydroxylation, the performance of FFSiOH begins to significantly decline. Conversely, for the lower degree of hydroxylation both parameterisations of ReaxFF do not perform well. For vibrational frequencies, FFSiOH performs particularly well and significantly better than ReaxFF. This feature also opens the door to inexpensively calculating Gibbs free energies of the hydroxylated nanosilica systems in order to efficiently correct density functional theory calculated electronic energies. We also show how some small changes to FFSiOH could improve its performance for higher degrees of hydroxylation.

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“…For the case with a small particle concentration (c ¼ 0:1) and interphase thickness (t=r p ¼ 0:1), the influence is the smallest, but is still significant. For example, when we consider the case with an interphase stiffness of l i ¼ 10l m ¼ 10 MPa (a similar modulus to that observed experimentally [10]), at a strain of 0.4 the global response is approximately 25% greater than in the case when no interphase is considered, as illustrated in Fig. 14(a).…”

Section: Uniaxial Tensionmentioning

confidence: 57%

“…Recent experiments by Qu et al [10,11], used atomic force microscopy to conduct in situ imaging of particle-elastomer interactions. They demonstrated that the macroscopic properties (in particular, the stiffness and scratch resistance) of the composite can be tailored, by selectively designing the surface chemistry of the particles.…”

Section: Introductionmentioning

confidence: 98%

Computational homogenization of the debonding of particle reinforced composites: The role of interphases in interfaces

Spring

Paulino

2015

Computational Materials Science

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Tailoring and probing particle–polymer interactions in PMMA/silica nanocomposites

Cited by 25 publications

References 45 publications

Hybrid effects of zirconia nanoparticles with aluminum borate whiskers on mechanical properties of denture base resin PMMA

Hybrid effects of zirconia nanoparticles with aluminum borate whiskers on mechanical properties of denture base resin PMMA

Modeling hydroxylated nanosilica: Testing the performance of ReaxFF and FFSiOH force fields

Computational homogenization of the debonding of particle reinforced composites: The role of interphases in interfaces

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