Role of Stone-Wales defects on the interfacial interactions among graphene, carbon nanotubes, and Nylon 6: A first-principles study

Jha, Sanjiv K.; Roth, Michael; Todde, Guido; Moser, Robert D.; Shukla, Manoj K.; Subramanian, Gopinath

doi:10.1063/1.5032081

Cited by 13 publications

(5 citation statements)

References 66 publications

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“…The normalized interaction energies for both polymerized and unpolymerized PA6–CNT and PA6–G nanocomposites are shown in Figure . This figure shows that the PA6 matrix has a stronger attraction to the G reinforcement than the CNT reinforcement; this result matches well with density functional theory investigations in the literature . It is important to note that the presence of the terminating hydrogen atoms in the G sheets enhances the interaction energy between the PA6 matrix and the G reinforcement, but the enhancement is slight and does not account for the significantly stronger attraction of the G reinforcement to the PA6 matrix.…”

Section: Resultssupporting

confidence: 88%

“…This figure shows that the PA6 matrix has a stronger attraction to the G reinforcement than the CNT reinforcement; this result matches well with density functional theory investigations in the literature. 28 It is important to note that the presence of the terminating hydrogen atoms in the G sheets enhances the interaction energy between the PA6 matrix and the G reinforcement, but the enhancement is slight and does not account for the significantly stronger attraction of the G reinforcement to the PA6 matrix. The slight difference in interaction energy between the PA6 matrix and the G reinforcement with and without the influence of the hydrogen atoms is shown in Figure 5.…”

Section: ■ Theoretical Methodsmentioning

confidence: 99%

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Computational Prediction of Mechanical Properties of PA6–Graphene/Carbon Nanotube Nanocomposites

et al. 2021

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Polyamide 6 (PA6) is a popular semicrystalline thermoplastic with good strength, stiffness, mechanical damping, wear resistance, and an excellent performance-to-cost ratio. Performance of PA6 materials can be improved with the inclusion of graphene (G) and carbon nanotubes (CNT). In this study, molecular dynamics (MD) simulations with INTERFACE and reactive INTERFACE force fields (IFF and IFF-R) were used to predict the mechanical response of amorphous PA6−CNT/G nanocomposites as a function of CNT/G loading. The mechanical property predictions for both PA6−CNT and PA6−G nanocomposites were largely similar for both bulk and Young's moduli despite a significantly greater interaction per atom between G and the PA6 matrix. The simulation conditions during polymerization (such as NVT vs NPT ensemble) have a significant effect on the predicted mechanical properties; the presence of voids may not have a detrimental effect on the mechanical response if the voids are evenly distributed throughout the nanocomposite. To validate the MD predictions, PA6−CNT/G thin films were prepared and tested for Young's modulus. The predicted values of Young's modulus agree moderately well with the experimental values; discrepancies can be attributed to the factors of a thin film vs a bulk solid, agglomeration, and crystallinity.

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Section: Resultssupporting

confidence: 88%

Section: ■ Theoretical Methodsmentioning

confidence: 99%

Computational Prediction of Mechanical Properties of PA6–Graphene/Carbon Nanotube Nanocomposites

et al. 2021

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“…This is contrary to the CDD isosurface presented here, where no overlapping of the isosurface between C-S-H with graphene-nanoribbon and SWCNT is visible. This charge redistribution is similar to weakly bonded nanocomposites discussed in the following papers [65][66][67].…”

Section: Electronic Redistributionsupporting

confidence: 78%

“…Another topological analysis is the ELF, which is crucial in determining the localization of bonds, electron pairs, and electronic redistribution regions [63,64]. It is, therefore, utilized in identifying chemical adsorption and studying the bonding character of nanocomposites [65,66]. The value of the ELF ranges from zero to unity, where ELF > 0.7 is defined as highly localized electrons such as core electrons, lone pairs, or bonding regions.…”

Section: Electronic Redistributionmentioning

confidence: 99%

On the nanoscale interface, electronic structure, and optical properties of nanocarbon-reinforced calcium silicate hydrates

Munio,

Domato,

Pido

et al. 2023

Phys. Scr.

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This study presents results from quantum chemical simulations of the synergetic interaction, electronic structure, and optical properties of calcium-silicate hydrates (C-S-H) reinforced by graphene-nanoribbons and single-walled carbon nanotubes (SWCNT). The calculations show that C-S-H/graphene-nanoribbon and C-S-H/SWCNT composites are stabilized by electrostatic interaction due to the charge transfer from Ca ions at the interface of C-S-H to the nearby C atoms of the graphene-nanoribbon and SWCNT. Removing Ca ions at the interface drastically decreases the strength of interaction into a weak van der Waals type. The Bader charge transfer analysis and electron distribution topology further confirm these results. Generally, the electronic states of the graphene-nanoribbon and SWCNT are shifted to lower energy in the complex. The electronic structure of graphene-nanoribbon and SWCNT is susceptible to the Ca ions-rich C-S-H environment. The composites’ overall absorption spectra can be considered superimposed of the isolated nanocarbon and C-S-H except in the lower energy region due to charge transfer and realignment of energy states. The results presented here reveal the bonding mechanism of the C-S-H with nanocarbon at the fundamental level. This work serves as a reference for the nanoengineering cement-based material with nanocarbon for the next-generation smart infrastructure.

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“…It should be noted that the highest binding energy is strongest in Figure 1e, where the interface area of cellulose and polyaniline is maximized while establishing a hydrogen bond. These values of the binding energy here are comparable to other physically bonded systems with binding energy lower than 1 eV in magnitude per unit, such as cellulose -graphene oxide, polymer -graphene, polymer -SWCNT, polyanilinegraphene, and cellulose -biphenylene [27][28][29][30][31][32]. Table 1 summarizes the binding energy, interaction distance, charge transfer, and bandgap of the studied hybrid molecular configurations in Figure 1.…”

Section: H C O Nsupporting

confidence: 72%

A Quantum Chemical Study on the Bonding Mechanism, Electronic Structure, and Optical Properties of Cellulose and Polyaniline Nanohybrid

Munio,

Pido,

Janayon

et al. 2024

MSF

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This study provides accounts of the bonding character, electronic structure, and optical properties of the cellulose–polyaniline hybrid complex using principles of quantum mechanics. The calculations revealed cellulose and polyaniline binding energy per unit ranged from -0.52 eV to -0.68 eV. The electron localization function of the complex revealed that there was no value at the interface but deformed basins, indicating a physisorption type of interaction. The highest occupied molecular orbitals and lowest molecular orbitals are mainly dominated by the polyaniline, with minor hybridization of the orbitals of the cellulose in all configurations. These results indicate that the bonding between cellulose and polyaniline is characterized as an unshared electron interaction. Generally, the density of states of the cellulose and polyaniline complex can be considered a superposition of the states of isolated subsystems—the bandgap of the complex ranges from 2.30 eV to 2.87 eV. The lowest bandgap is observed when the prototype polyaniline is placed near the cellulose hydroxy and hydroxymethyl group. Further, the optical absorption spectra are calculated using time-dependent density functional theory. The results indicate that the prominent peak of the prototype polyaniline at 3.59 eV (345.36 nm) is suppressed at the complex. Meanwhile, in the higher energy region, the optical absorption spectra can be considered a superposition of the absorption spectra of the isolated constituents. The results presented here provide new information on the cellulose–polyaniline complex's bonding mechanism and give the resulting electronic–optical properties. The results will be helpful in the development of innovative biomaterials, fibers, and multifunctional composites based on cellulose and polyaniline.

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Role of Stone-Wales defects on the interfacial interactions among graphene, carbon nanotubes, and Nylon 6: A first-principles study

Cited by 13 publications

References 66 publications

Computational Prediction of Mechanical Properties of PA6–Graphene/Carbon Nanotube Nanocomposites

Computational Prediction of Mechanical Properties of PA6–Graphene/Carbon Nanotube Nanocomposites

On the nanoscale interface, electronic structure, and optical properties of nanocarbon-reinforced calcium silicate hydrates

A Quantum Chemical Study on the Bonding Mechanism, Electronic Structure, and Optical Properties of Cellulose and Polyaniline Nanohybrid

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