Theoretical investigation of epoxy detachment from C-S-H interface under aggressive environment

Wang, Pan; Yang, Qingrui; Wang, Muhan; Hou, Dongshuai; Jin, Zuquan; Wang, Penggang; Zhang, Jun

doi:10.1016/j.conbuildmat.2020.120232

Cited by 64 publications

(11 citation statements)

References 50 publications

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“…3 confirms the screening effect of ions as a result of their high population near the surface which in turn impedes the appearance of BA within 1-nm thick interface. In line with this observation, theoretical investigation by Wang et al revealed the weaker attachment of epoxy onto concrete (hydrated calcium silicate) substrates in saline environments than deionized or dried conditions 83 . They noticed the weakened H-bonding network between adsorbed epoxy molecules and solid surface in response to the intruding water molecules.…”

Section: Resultsmentioning

confidence: 76%

Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding

Koleini

Badizad

Mahani

et al. 2021

Sci Rep

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This paper resolve the salinity-dependent interactions of polar components of crude oil at calcite-brine interface in atomic resolution. Molecular dynamics simulations carried out on the present study showed that ordered water monolayers develop immediate to a calcite substrate in contact with a saline solution. Carboxylic compounds, herein represented by benzoic acid (BA), penetrate into those hydration layers and directly linking to the calcite surface. Through a mechanism termed screening effect, development of hydrogen bonding between –COOH functional groups of BA and carbonate groups is inhibited by formation of a positively-charged Na+ layer over CaCO3 surface. Contrary to the common perception, a sodium-depleted solution potentially intensifies surface adsorption of polar hydrocarbons onto carbonate substrates; thus, shifting wetting characteristic to hydrophobic condition. In the context of enhanced oil recovery, an ion-engineered waterflooding would be more effective than injecting a solely diluted saltwater.

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Section: Resultsmentioning

confidence: 76%

Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding

Koleini

Badizad

Mahani

et al. 2021

Sci Rep

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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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“…The surface of the nanodroplet is fitted by the pink line curve, and the contact angle is defined as the angle between the surface line and the tangent of the pink line at the triple point. To describe the change in the nanodroplets with simulation time accurately, the values of mass centroid height 39 and contact angle of nanodroplet 16,37 at different times are shown in Fig. 4(c).…”

Section: Resultsmentioning

confidence: 99%

“…In addition, the ClayFF force field enables the entire solid–liquid system to reach equilibrium quickly with high accuracy. 36–38…”

Section: Methodsmentioning

confidence: 99%

Understanding the wetting discrepancy in calcium alumino silicate hydrate induced by Al/Si ratio

Hou

Zheng

Duan

et al. 2022

Phys. Chem. Chem. Phys.

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Theoretical investigation of epoxy detachment from C-S-H interface under aggressive environment

Cited by 64 publications

References 50 publications

Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding

Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding

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

Understanding the wetting discrepancy in calcium alumino silicate hydrate induced by Al/Si ratio

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