Molecular dynamics simulation of the interfacial interaction mechanism between functional groups on graphene-based two-dimensional matrix and calcium silicate hydrate

Zhou, Yang; Xiong, Chenchen; Peng, Zechuan; Huang, Jiale; Chang, Honglei

doi:10.1016/j.conbuildmat.2021.122804

Cited by 21 publications

(2 citation statements)

References 39 publications

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“…Graphene has excellent mechanical properties and is widely used in various engineering structures [21]. The interface characteristics of G/GO/C-S-H have been studied by Yi Yang and Yang Zhou [22,23]. MD simulations were run to learn more about the interactions between G/GO and C-S-H at the molecular level.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation and Experimental Study of Mechanical Properties of Graphene–Cement Composites

Li,

Lan,

Wang

et al. 2024

Materials

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To investigate the mechanical properties of graphene (G) and calcium silicate hydrate (C-S-H) composites in different directions, molecular dynamics (MD) simulations and experiments were used, and the effects of temperature, loading rate, and graphene defects were also investigated. The experimental results show that the addition of graphene can improve the flexural, compressive, and tensile strength of the composite. The results of molecular dynamics simulation show that the addition of graphene in x and z directions can enhance the tensile strength of G/C-S-H in three directions, while the addition of graphene in y direction can reduce the tensile strength of G/C-S-H. At the same time, the tensile strength of G/C-S-H decreases with the increase in temperature and increases with the increase in loading rate. Meanwhile, the mechanical properties of G/C-S-H can be improved using a certain concentration of monatomic vacancy defects, diatomic vacancy defects, and S-W defects.

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Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation and Experimental Study of Mechanical Properties of Graphene–Cement Composites

Li,

Lan,

Wang

et al. 2024

Materials

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“…18,19 The traditional modification methods to fabricate surface structures on 2D devices mainly depend on direct mechanical manipulation, 20 thermal annealing, 21 electron irradiation, 22 chemical treatment, 23 spotblistering, 24,25 and connecting graphene flakes with functional groups. 26 These modification techniques have limitations, such as slowness, imprecision, and uncontrollability. The controllable fabrication of complex nanostructures on 2D material surfaces is still a challenge.…”

Section: Introductionmentioning

confidence: 99%

Three-dimensional patterning of MoS₂ with ultrafast laser

Zhu,

Qiao,

Yan

et al. 2023

Nanoscale

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Resilient Si@C architecture fabricated by mechanochemical conjugation and thermal reduction for lithium storage: Simulation on interfacial state evolution

Gong,

Huang,

et al. 2024

Chemical Engineering Journal

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Molecular dynamics simulation of the interfacial interaction mechanism between functional groups on graphene-based two-dimensional matrix and calcium silicate hydrate

Cited by 21 publications

References 39 publications

Molecular Dynamics Simulation and Experimental Study of Mechanical Properties of Graphene–Cement Composites

Molecular Dynamics Simulation and Experimental Study of Mechanical Properties of Graphene–Cement Composites

Three-dimensional patterning of MoS₂ with ultrafast laser

Resilient Si@C architecture fabricated by mechanochemical conjugation and thermal reduction for lithium storage: Simulation on interfacial state evolution

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Molecular dynamics simulation of the interfacial interaction mechanism between functional groups on graphene-based two-dimensional matrix and calcium silicate hydrate

Cited by 21 publications

References 39 publications

Molecular Dynamics Simulation and Experimental Study of Mechanical Properties of Graphene–Cement Composites

Molecular Dynamics Simulation and Experimental Study of Mechanical Properties of Graphene–Cement Composites

Three-dimensional patterning of MoS2 with ultrafast laser

Resilient Si@C architecture fabricated by mechanochemical conjugation and thermal reduction for lithium storage: Simulation on interfacial state evolution

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Product

Resources

About

Three-dimensional patterning of MoS₂ with ultrafast laser