A New Approach of Mathematical Analysis of Structure of Graphene as a Potential Material for Composites

Jaroniek, M.; Czechowski, L.; Kaczmarek, Ł.; Warga, Tomasz; Kubiak, Tomasz

doi:10.3390/ma12233918

Cited by 8 publications

(6 citation statements)

References 48 publications

(75 reference statements)

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“…Hence, in order to ensure proper silanization when adding HAp, it is necessary to consider its amount and morphology, as well as to increase the amount of pre-adhesive (silanizing) agents modifying the surface, as demonstrated previously [ 52 ]. Another solution that may improve the mechanical properties is to introduce additives that block the propagation of composite matrix cracking (e.g., graphene), which should also improve the properties of dental composites [ 53 ].…”

Section: Discussionmentioning

confidence: 99%

An Evaluation of the Mechanical Properties of a Hybrid Composite Containing Hydroxyapatite

et al. 2023

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There is currently a lack of scientific reports on the use of composites based on UDMA resin containing HAp in conservative dentistry. The aim of this study was therefore to determine the effect of hydroxyapatite content on the properties of a hybrid composite used in conservative dentistry. This paper compares a commercial hybrid composite with experimental composites treated with 2% by weight (b/w), 5% b/w, and 8% b/w hydroxyapatite. The composites were subjected to bending strength, compression, and diametrical compression tests, as well as those for impact strength, hardness, and tribological wear. The obtained results were subjected to statistical analysis. Increased hydroxyapatite was found to weaken the mechanical properties; however, 2% b/w and 5% b/w hydroxyapatite powder was found to achieve acceptable results. The statistical analysis showed no significant differences. HAp is an effective treatment for composites when applied at a low concentration. Further research is needed to identify an appropriate size of HAp particles that can be introduced into a composite to adequately activate the surface and modification its composition.

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Section: Discussionmentioning

confidence: 99%

An Evaluation of the Mechanical Properties of a Hybrid Composite Containing Hydroxyapatite

et al. 2023

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“…All models are constructed based on a (6 × 6) graphene supercell with metal and nitrogen dopants. The supercell has dimensions of 14.76 Å × 14.76 Å × 15 Å, which is in line with previous reports . A Monkhorst–Pack 2 × 2 × 1 k -point mesh is applied for integrating the Brillouin zone.…”

Section: Methodsmentioning

confidence: 99%

“…The supercell has dimensions of 14.76 Å × 14.76 Å × 15 Å, which is in line with previous reports. 38 A Monkhorst−Pack 2 × 2 × 1 k-point mesh is applied for integrating the Brillouin zone. The cutoff energy is set to 400 eV.…”

Section: Computational Detailsmentioning

confidence: 99%

Machine-Learning-Accelerated Screening of Double-Atom/Cluster Electrocatalysts for the Oxygen Reduction Reaction

Luo,

Du,

et al. 2023

J. Phys. Chem. C

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Carbon-based double-atom/nanocluster electrocatalysts usually demonstrate high reactivity toward the oxygen reduction reaction (ORR). However, experimental screening of optimized double-atom- and nanocluster-based ORR catalysts is often expensive and time-consuming. In this work, density functional theory (DFT) calculation is combined with the machine learning (ML) method to accelerate the screening and prediction of high-performance double-atom and nanocluster-based ORR catalysts. A database consisting of 330 ORR intermediate adsorption energies on 110 catalyst models is constructed by DFT calculations, which allows a quick ML screening of 1200 candidate ORR catalysts. The reliability of the ML model is evaluated by the R-square score (R2) and mean absolute error methods. A set of 25 potential active double-atom and nanocluster-based ORR catalysts are selected. On the basis of this ML screening, the binding energy, Bader charge transfer, and ORR reaction kinetics of the ML-predicted catalysts are considered further. The carbon-based Fe–Ce double-atom catalyst is predicted to be the best-performing ORR catalyst in the sample space. The adsorption energy-based DFT–ML framework provides an attractive approach to accelerate the screening of efficient double-atom- or cluster-based ORR electrocatalysts.

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“…It was shown that the appropriate selection of silane for the appropriate fraction of the filler improved the mechanical properties of the composite [35]. An alternative may also be the introduction of other additives, which could improve the properties of dental composites by blocking the propagation of composite matrix cracking (e.g., graphene) [36]. However, it should be borne in mind that adding more than 5% of silane to composites causes the surface to become rougher and nonhomogeneous [37,38], which can significantly reduce the wear resistance.…”

Section: Wear Resistance Testmentioning

confidence: 99%

Evaluation of the Effect of the Addition of Hydroxyapatite on Selected Mechanical and Tribological Properties of a Flow-Type Composite

et al. 2022

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(1) Background: The aim of the study was to determine the effect of modification with sintered hydroxyapatite (HAp) on selected mechanical and tribological properties of a flow-type composite. (2) Methods: Samples in the shapes of cuboidal beams (n = 120) and cylinders (n = 120) with the proper dimensions were prepared from a standard flow-type composite and others with the addition of 2% wt., 5% wt., and 8% wt. sintered hydroxyapatite. The bending strength, compression strength, diametral compression strength, impact resistance, hardness, and tribological properties were compared. (3) Results: In all cases, it was established that an increase in the amount of HAp caused a reduction in the bending, compression, and diametral compression strength. Increasing the amount of added HAp also reduced the impact strength, hardness, and wear resistance. However, the differences were statistically insignificant. (4) Conclusions: The addition of hydroxyapatite to a flow-type composite material worsened its mechanical and tribological properties; however, the obtained values were acceptable with 2% wt. and 5% wt. HAp.

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A New Approach of Mathematical Analysis of Structure of Graphene as a Potential Material for Composites

Cited by 8 publications

References 48 publications

An Evaluation of the Mechanical Properties of a Hybrid Composite Containing Hydroxyapatite

An Evaluation of the Mechanical Properties of a Hybrid Composite Containing Hydroxyapatite

Machine-Learning-Accelerated Screening of Double-Atom/Cluster Electrocatalysts for the Oxygen Reduction Reaction

Evaluation of the Effect of the Addition of Hydroxyapatite on Selected Mechanical and Tribological Properties of a Flow-Type Composite

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