A molecular dynamics study of calcium silicate hydrates-aggregate interfacial interactions and influence of moisture

Zhou, Yang; Peng, Zechuan; Huang, Jiale; Huang, Xiaoming; Miao, Changwen

doi:10.1007/s11771-021-4582-4

Cited by 26 publications

(8 citation statements)

References 52 publications

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“…The bonding performance of the C-S-H/SiO 2 systems is typically assessed through the interaction energy between the C-S-H and the aggregate [13]. The interaction energy detailed formulae are as follows:…”

Section: Analysis Of Interaction Energymentioning

confidence: 99%

“…This approach derived its underpinnings from the supposition that the water susceptibility is positively correlated to the dry adhesion work, and negatively correlated to the debonding work. On this basis, Xu et al [33] and Zhou et al [13] evaluated the bonding performance among C-S-Hs with the aggregate, demonstrating the effectiveness of this method on the microscopic scale. The ER can be computed by Equation ( 3), the adhesion work among C-S-H with the aggregate is computed with Equation ( 4), and the work of debonding due to the addition of water to it can be calculated according to Equation (5).…”

Section: Analysis Of Interaction Energymentioning

confidence: 99%

“…Yang et al [12] revealed the weakening mechanism for the adhesive performance at the interface of C-S-H and epoxy resin in a thermal environment from a nanoscale perspective, and found that an increased temperature decreases interfacial interactions. Zhou et al [13] worked with the atomic interaction mechanism of the common aggregate calcite/silica and C-S-H, and discussed the influence of moisture on the interactions. From the above studies, it is clear that most research works have focused on C-S-H/carbon-based nanomaterial interfaces and C-S-H/polymer interfaces, while only a few studies have examined and considered the effects of the interfacial water molecule content on the adhesive properties of C-S-H/aggregate interfaces.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Influence Mechanism of the Interfacial Water Content on Adhesive Behavior in Calcium Silicate Hydrate−Silicon Dioxide Systems: Molecular Dynamics Simulations

Huang

Yang

2023

Applied Sciences

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The performance indicators of concrete are mainly determined by the interface characteristics between cement hydration slurry and aggregates. In this study, molecular dynamics technology was used to evaluate the effect of the interfacial water content on the evolution of the interface structure, interaction energy, and mechanical properties of calcium silicate hydrate (C-S-H) and silicon dioxide (SiO2) systems, and the weakening mechanism of the C-S-H/SiO2 interface in a humid environment was revealed. The results showed that all stress–strain curves of C-S-H/SiO2 were divided into the elastic stage and the failure stage. As the interfacial water layer thickened, the molecular weight of the water invading the C-S-H gradually increased, and the desorption of Ca2+ ions in the surface region became significant, while the amount of Ca2+ ions entering the water-layer region increased. The interaction energy of the C-S-H/SiO2 progressively became larger, and the energy ratio (ER) significantly decreased; the tensile strength σc and residual strength σr of C-S-H/SiO2 both showed a downward trend. In summary, a lower water content had a limited impact on the interfacial bonding strength, while the weakening effect enhanced with an increase in the interfacial water content. This phenomenon was also demonstrated in concrete interfacial bond strength experiments.

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Section: Analysis Of Interaction Energymentioning

confidence: 99%

Section: Analysis Of Interaction Energymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Influence Mechanism of the Interfacial Water Content on Adhesive Behavior in Calcium Silicate Hydrate−Silicon Dioxide Systems: Molecular Dynamics Simulations

Huang

Yang

2023

Applied Sciences

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“…The radial distribution function represents the probability of seeking out atom B away from atom A at a distance r, calculated using Equation (1) [44].…”

Section: Force Fields and Simulation Detailsmentioning

confidence: 99%

“…It is necessary to study the in situ interaction on the molecular scale to inhibit the eroded solution's percolation in gel capillary channels. In such a scenario, molecular simulations have been employed to reveal the structure [35][36][37][38] mechanical properties [39][40][41][42] and interfacial interaction of cement-based materials [43][44][45]. Meanwhile, molecular dynamics can also simulate the fluid percolation phenomenon in the C-S-H channel [46,47] and adjust the percolation rate of concrete pores by designing a corresponding transport inhibitor agent to prevent erosion ions from entering the concrete through the pores, further improving the durability of concrete and reducing the corrosion maintenance cost.…”

Section: Introductionmentioning

confidence: 99%

Mechanisms and Critical Technologies of Transport Inhibitor Agent (TIA) throughout C-S-H Nano-Channels

Luo

Huang

2022

Materials

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The critical issue of the durability of marine concrete lies in the continuous penetration and rapid enrichment of corrosive ions. Here a new ion transfer inhibitor, as TIA, with calcium silicate hydrate (C-S-H) interfacial affinity and hydrophobicity is proposed through insights from molecular dynamics into the percolation behavior of the ion solution in C-S-H nano-channels and combined with molecular design concepts. One side of the TIA can be adsorbed on the surface of the cement matrix and can form clusters of corrosive ions to block the gel pores so as to resist the ion solution percolation process. Its other side is structured as a hydrophobic carbon chain, similar to a door hinge, which can stick to the matrix surface smoothly before the erosion solution is percolated. It can then change into a perpendicular chain shape to reduce the percolation channel’s diameter and thereby inhibit the percolation when ions meet the inhibitor. Therefore, once the erosion solution contacts TIA, it can quickly chelate with calcium ions and erosion ions at the interface to form clusters and compact pores. In addition, the water absorption, chloride migration coefficient, and chloride content of concrete samples decreased significantly after adding TIA, proving that TIA can effectively enhance the durability of cement-based materials. The structure–activity relationship of ion transfer that is proposed can provide new ideas for solving the critical problems of durability of cement-based materials and polymer molecular design.

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Effect of nickel-coated carbon nanotubes on the tensile behaviors of ultra-high performance concrete (UHPC): insights from experiments and molecular dynamic simulations

Wang,

Qiu

et al. 2023

J Mater Sci

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A molecular dynamics study of calcium silicate hydrates-aggregate interfacial interactions and influence of moisture

Cited by 26 publications

References 52 publications

Influence Mechanism of the Interfacial Water Content on Adhesive Behavior in Calcium Silicate Hydrate−Silicon Dioxide Systems: Molecular Dynamics Simulations

Influence Mechanism of the Interfacial Water Content on Adhesive Behavior in Calcium Silicate Hydrate−Silicon Dioxide Systems: Molecular Dynamics Simulations

Mechanisms and Critical Technologies of Transport Inhibitor Agent (TIA) throughout C-S-H Nano-Channels

Effect of nickel-coated carbon nanotubes on the tensile behaviors of ultra-high performance concrete (UHPC): insights from experiments and molecular dynamic simulations

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