Molecular dynamics simulation of the interfacial bonding properties between graphene oxide and calcium silicate hydrate

Wang, Pan; Qiao, Gang; Guo, Yupeng; Zhang, Yue; Hou, Dongshuai; Jin, Zuquan; Zhang, Jinrui; Wang, Muhan; Hu, Xiaoxia

doi:10.1016/j.conbuildmat.2020.119927

Cited by 62 publications

(33 citation statements)

References 47 publications

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“…Although the experimental methods provided insights into the bond strength between the microcapsule healing agent and the surface of the cementitious matrix, the results still faced the challenge that the investigation was only conducted on the macroscale, where the underlying mechanism on a molecular level was still constrained. Therefore, molecular dynamics (MD) simulation technology, which has been applied in the characterisation of the microstructure and microscale properties of cement-based materials, could offer an opportunity to study the binding behaviour of epoxy resin and cementitious materials [ 13 , 14 ].…”

Section: Introductionmentioning

confidence: 99%

Interfacial Binding Energy between Calcium-Silicate-Hydrates and Epoxy Resin: A Molecular Dynamics Study

et al. 2021

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Microcapsules encapsulated within epoxy as a curing agent have been successfully applied in self-healing materials, in which the healing performance significantly depends on the binding behaviour of the epoxy curing agent with the cement matrix. In this paper, the binding energy was investigated by molecular dynamics simulation, which could overcome the shortcomings of traditional microscopic experimental methods. In addition to the construction of different molecular models of epoxy, curing agents, and dilutants, seven models were established to investigate the effects of chain length, curing agent, and epoxy resin chain direction on the interfacial binding energy. The results showed that an increase of chain length exhibited had limited effect on the binding energy, while the curing agent and the direction of the epoxy significantly affected the interfacial binding energy. Among different factors, the curing agent tetrethylenepentamine exhibited the highest value of interfacial binding energy by an increment of 31.03 kcal/mol, indicating a better binding ability of the microcapsule core and the cement matrix. This study provides a microscopic insight into the interface behaviour between the microcapsule core and the cement matrix.

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Section: Introductionmentioning

confidence: 99%

Interfacial Binding Energy between Calcium-Silicate-Hydrates and Epoxy Resin: A Molecular Dynamics Study

et al. 2021

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“…Based on these experimental observations and measurements, it is inferred that well-dispersed GN-related 2D nanomaterials in coatings can act as physical barriers to extend the paths for corrosion medium diffusion because of the relatively high aspect ratio and the good impermeability. , As far as we know, although the interfacial interactions between GN or GN-related 2D nanomaterials and coating matrixes play an important role in controlling the corrosion resistance of the composite coatings, detailed analyses such as the intermolecular interactions between GN and coating matrixes are still experimentally missing, especially on a molecular level. Apart from experiments, molecular dynamics (MD) simulation is an important tool to investigate the interfacial behavior with atomic resolution, − which can make up for the deficiency of experimental studies. − For example, Li et al used MD simulations to characterize multilayer GN flake-reinforced epoxy resins . These MD studies on interfacial interactions between GN and polymers, although started, are still far from adequate.…”

Section: Introductionmentioning

confidence: 99%

Structures of Graphene-Reinforced Epoxy Coatings and the Dynamic Diffusion of Guest Water: A Molecular Dynamics Study

Wen

Zhang

et al. 2020

Ind. Eng. Chem. Res.

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Recently, increasing research interest has been initiated to investigate graphene (GN)- or graphene oxide (GO)-reinforced epoxy coatings for corrosion protection. However, hardly any study has been devoted to studying their anticorrosion mechanism at a molecular level. In this work, molecular dynamics simulations were first conducted to investigate the structural properties of GN and GO nanoflake-reinforced epoxy coatings under different temperatures. The results show that the introduced GN or GO flakes can effectively improve the compactness of the epoxy coatings, while high temperature will enhance the porosity of the composite coatings. Furthermore, compared with GN-reinforced coating, more compacted coating is obtained for the GO-reinforced epoxy coating because of the stronger interfacial binding forces originating from the hydrogen bonds and van der Waals and electrostatic interactions between the polar groups in the GO flake and epoxy molecules. As a typical corrosion medium, dynamic diffusion of guest water in the composite coatings was also simulated to estimate the effects of the added GO or GN flakes on corrosion protection. The results show that the added GN or GO flakes can act as a physical barrier for water diffusion, while the GO flake can further adsorb the guest water and restrain its movement. Finally, a jump-diffusion model of water in epoxy coating is unraveled. The results obtained in this work deepen our understanding of the anticorrosion mechanism of GN- and GO-reinforced epoxy coatings.

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“…As illustrated in Figure 3c, there are commonly two kinds of chemical interactions contributing to the interface adhesion: one is the ionic bonds between the calcium of C-S-H and the oxygen of functional groups attached on GO sheet, and the other is hydrogen bonds between water molecules in C-S-H and hydroxyl groups of GO [59]. Based on the molecular dynamics (MD) simulations, Wang et al [60] further discovered that the hydroxyl groups exhibited a higher strength of interfacial bonding than carboxyl groups with C-S-H, mainly attributed to formation of more chemical bonds with higher stability at COOH/C-S-H interface. In addition, the presence of hydroxyl groups also increases the surface roughness of GO and activates the mechanical interlocking mechanism (Figure 3c), thus accounting for a stronger interfacial frictional resistance.…”

Section: Interfacial Bonding Effectmentioning

confidence: 99%

Application of Graphene in Fiber-Reinforced Cementitious Composites: A Review

Qureshi

Wang

2021

Energies

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Graphene with fascinating properties has been deemed as an excellent reinforcement for cementitious composites, enabling construction materials to be smarter, stronger, and more durable. However, some challenges such as dispersion issues and high costs, hinder the direct incorporation of graphene-based reinforcement fillers into cementitious composites for industrial production. The combination of graphene with conventional fibers to reinforce cement hence appears as a more promising pathway especially towards the commercialization of graphene for cementitious materials. In this review paper, a critical and synthetical overview on recent research findings of the implementation of graphene in fiber-reinforced cementitious composites was conducted. The preparation and characterization methods of hybrid graphene-fiber fillers are first introduced. Mechanical reinforcing mechanisms are subsequently summarized, highlighting the main contribution of nucleation effect, filling effect, interfacial bonding effect, and toughening effect. The review further presents in detail the enhancements of multifunctional properties of graphene-fiber reinforced cementitious composites, involving the interfacial properties, mechanical properties, durability, electrical conductivity, and electromagnetic interference shielding. The main challenges and future prospects are finally discussed to provide constructive ideas and guidance to assist with relevant studies in future.

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Molecular dynamics simulation of the interfacial bonding properties between graphene oxide and calcium silicate hydrate

Cited by 62 publications

References 47 publications

Interfacial Binding Energy between Calcium-Silicate-Hydrates and Epoxy Resin: A Molecular Dynamics Study

Interfacial Binding Energy between Calcium-Silicate-Hydrates and Epoxy Resin: A Molecular Dynamics Study

Structures of Graphene-Reinforced Epoxy Coatings and the Dynamic Diffusion of Guest Water: A Molecular Dynamics Study

Application of Graphene in Fiber-Reinforced Cementitious Composites: A Review

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