Interfacial and mechanical properties of liquid crystalline elastomer nanocomposites with grafted Au nanoparticles: A molecular dynamics study

Kim, Hong-Deok; Choi, Joonmyung

doi:10.1016/j.polymer.2021.123525

Cited by 18 publications

(6 citation statements)

References 56 publications

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“…In all cases, the unit cell density after the NPT ensemble was in the 1.07-1.08 g/cc range, which was confirmed to converge under conditions similar to the typical values observed experimentally [16][17][18]. Note that these modeling procedures and crosslinking mechanisms for polymer microstructures used in this study can also be found in our previous works [19][20][21]. One key aspect of interest in the present study was the dependence of the physical properties on the crosslink density of the BC.…”

Section: Bc Microstructuressupporting

confidence: 86%

Computational Study on Interfacial Interactions between Polymethyl Methacrylate-Based Bone Cement and Hydroxyapatite in Nanoscale

Kim

Goh

Lee³

et al. 2021

Applied Sciences

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Polymethyl methacrylate (PMMA)-based bone cement (BC) is a key material in joint replacement surgery that transfers external forces from the implant to the bone while allowing their robust binding. To quantitatively evaluate the effect of polymerization on the thermomechanical properties of the BC and on the interaction characteristics with the bone ceramic hydroxyapatite (HAp), molecular dynamics simulations were performed. The mechanical stiffness of the BC material under external loading increased gradually with the crosslinking reaction occurrence, indicating increasing load transfer between the constituent molecules. In addition, as the individual Methyl Methacrylate (MMA) segments were interconnected in the system, the freedom of the molecular network was largely suppressed, resulting in more thermally stable structures. Furthermore, the pull-out tests using HAp/BC bilayer models under different constraints (BC at 40% and 85%) revealed the cohesive characteristics of the BC with the bone scaffold in molecular detail. The stiffness and the fracture energy increased by 32% and 98%, respectively, with the crosslink density increasing.

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Section: Bc Microstructuressupporting

confidence: 86%

Computational Study on Interfacial Interactions between Polymethyl Methacrylate-Based Bone Cement and Hydroxyapatite in Nanoscale

Kim

Goh

Lee³

et al. 2021

Applied Sciences

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“…In addition, the advantage of the resultant morphology is that the etched microstructure is still a part of the matrix material, which is typical of a preparation strategy based on reducing material ( Figure 5 b). This is obviously different from the reported preparation strategy by adding material ( Figure 5 c), such as deposition [ 26 ], coating [ 27 ] and grafting [ 28 ]. For the strategy of adding material, the interface bonding between the substrate and microstructure is poor.…”

Section: Resultsmentioning

confidence: 58%

Improving the Corrosion Resistance of Aluminum Alloy by Creating a Superhydrophobic Surface Structure through a Two-Step Process of Etching Followed by Polymer Modification

Tian

Liang

et al. 2022

Polymers

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A multifunctional aviation aluminum alloy with good superhydrophobicity and corrosion resistance was prepared by a two-step process of etching followed by polymer modification. Meanwhile, micro- and nanostructures formed on the processed sample. Compared with bare sample, the static liquid contact angle on the as-prepared sample was increased by 100.8°. Further polarization tests showed that the corrosion potential of such a sample increased, and the corrosion current density decreased obviously, thus suggesting that the corrosion resistance of the modified sample was significantly improved. The same conclusion was confirmed by subsequent impedance testing. The work is of great economic value and practical significance to enhance the corrosion resistance of aviation actuator materials and also lays a foundation for future hydrophobic application research in aeronautical engineering.

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“…The linear structure of the flexible part absorbs a substantial portion of the applied internal energy because it is easily deformed by external loads. 47 This has a buffering effect that prevents load transfer to the stiff part. Therefore, the amount of deformation energy associated with the stiff part is maintained at a constant value, independent of the cross-linking state.…”

Section: Resultsmentioning

confidence: 99%

“…In the cross-linked DGEBA chains, the deformation energy of the flexible part significantly increased, whereas the deformation energy value of the stiff part was nearly equal to that of the free and dangling chains. The linear structure of the flexible part absorbs a substantial portion of the applied internal energy because it is easily deformed by external loads . This has a buffering effect that prevents load transfer to the stiff part.…”

Section: Resultsmentioning

confidence: 99%

Subcontinuum Interpretation of Mechanical Behavior for Cross-Linked Epoxy Networks

Kim

Choi

2022

Macromolecules

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The origin of the mechanical properties of highly cross-linked epoxy networks was theoretically investigated from a subcontinuum perspective. By use of all-atom molecular dynamics (MD) simulations, the macromolecular network of epoxy formed during the cross-linking reactions was classified into subgroups according to their bonding relationship. The deformation energy density applied to the entire system under mechanical loading is expressed by the contribution of each subgroup. The load transfer capabilities according to the chemical bonding state between resin and hardener were then quantified at the atomic level. On the basis of the results, an analytic blending model was established that can predict mechanical properties of the cross-linked epoxy according to its chemical composition and associated network topology. It was confirmed that the proposed model successfully predicts the mechanical properties of materials for the range of composition ratios that can be considered in actual synthesis as well as an indepth analysis of the individual molecular components.

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Interfacial and mechanical properties of liquid crystalline elastomer nanocomposites with grafted Au nanoparticles: A molecular dynamics study

Cited by 18 publications

References 56 publications

Computational Study on Interfacial Interactions between Polymethyl Methacrylate-Based Bone Cement and Hydroxyapatite in Nanoscale

Computational Study on Interfacial Interactions between Polymethyl Methacrylate-Based Bone Cement and Hydroxyapatite in Nanoscale

Improving the Corrosion Resistance of Aluminum Alloy by Creating a Superhydrophobic Surface Structure through a Two-Step Process of Etching Followed by Polymer Modification

Subcontinuum Interpretation of Mechanical Behavior for Cross-Linked Epoxy Networks

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