Nanoscale insight into structural characteristics and dynamic properties of C-S-H after decalcification by reactive molecular dynamics simulations

Liang, Yuanzhi

doi:10.1016/j.mtcomm.2022.104684

Cited by 2 publications

(1 citation statement)

References 41 publications

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“…The mutual effect of layered nanostructures in the simulated works was characterized by using the Reactive Force Field (ReaxFF). − The interlayer sp 3 bonded to the GO layer, and their interactions were described by Tersoff potential. , …”

Section: Computational Model and Methodsmentioning

confidence: 99%

Interlayer sp³ Bonds and Chirality at Bilayer Graphene Oxide/Calcium Silicate Hydrate Abnormally Enhance Its Interlayer Stress Transfer

Fan,

Song,

et al. 2024

ACS Omega

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Graphene oxide (GO) is an ideal reinforcing material with super design capability, which can achieve the combination of strength and toughness. However, the actual effect of GO is far below the theoretical prediction. This is mainly due to the weak interface between the nanofiller and the matrix. In this paper, a controllable method for improving interlayer stress transfer of double-layer graphene oxide/C−S−H (D-GO−CSH)layered nanostructures is proposed by using interlayer sp 3 bond and chirality. The results show that, compared with the control group, the normalized shear stress and normalized pull-out energy of the OH-sp3 model are increased by 44.93 and 49.25%, respectively, while those of the OO-sp3 model are increased by 32.26 and 31.03%, respectively. The interlayer sp 3 bonds lead to a great enhancement (more than 3 times) in normalized interlayer stress transfer of D-GO−CSH-layered nanostructures while exerting a little opposite effect (about 5%). The improvement effects induced by the interlayer sp 3 bonds are also strongly dependent on their distributions and the chirality of GO. According to the fracture mechanic theory and molecular dynamics results, the strain energy percentage difference (bond length and bond angle) of the zigzag-cen model is 34.8% lower than that of the control group model, which proves that the interlayer sp 3 bonds have a remarkably positive effect on the interlayer stress transfer of D-GO− CSH-layered nanostructures. This provides a new way to further improve the interlayer stress transfer, pull-out energy, and interlayer shear stress of D-GO−CSH-layered nanostructures.

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Section: Computational Model and Methodsmentioning

confidence: 99%

Interlayer sp³ Bonds and Chirality at Bilayer Graphene Oxide/Calcium Silicate Hydrate Abnormally Enhance Its Interlayer Stress Transfer

Fan,

Song,

et al. 2024

ACS Omega

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Interlayer stress transfer improvement in bi-layer graphene oxide /calcium silicate hydrate via CNTs

Fan

2024

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Nanoscale insight into structural characteristics and dynamic properties of C-S-H after decalcification by reactive molecular dynamics simulations

Cited by 2 publications

References 41 publications

Interlayer sp³ Bonds and Chirality at Bilayer Graphene Oxide/Calcium Silicate Hydrate Abnormally Enhance Its Interlayer Stress Transfer

Interlayer sp³ Bonds and Chirality at Bilayer Graphene Oxide/Calcium Silicate Hydrate Abnormally Enhance Its Interlayer Stress Transfer

Interlayer stress transfer improvement in bi-layer graphene oxide /calcium silicate hydrate via CNTs

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Nanoscale insight into structural characteristics and dynamic properties of C-S-H after decalcification by reactive molecular dynamics simulations

Cited by 2 publications

References 41 publications

Interlayer sp3 Bonds and Chirality at Bilayer Graphene Oxide/Calcium Silicate Hydrate Abnormally Enhance Its Interlayer Stress Transfer

Interlayer sp3 Bonds and Chirality at Bilayer Graphene Oxide/Calcium Silicate Hydrate Abnormally Enhance Its Interlayer Stress Transfer

Interlayer stress transfer improvement in bi-layer graphene oxide /calcium silicate hydrate via CNTs

Contact Info

Product

Resources

About

Interlayer sp³ Bonds and Chirality at Bilayer Graphene Oxide/Calcium Silicate Hydrate Abnormally Enhance Its Interlayer Stress Transfer

Interlayer sp³ Bonds and Chirality at Bilayer Graphene Oxide/Calcium Silicate Hydrate Abnormally Enhance Its Interlayer Stress Transfer