Molecular dynamics study on sodium chloride solution transport through the Calcium-Silicate-Hydrate nanocone channel

Hou, Dongshuai; Zheng, Heping; Wang, Pan; Wan, Xiaomei; Yin, Bing; Wang, Muhan; Zhang, Jinrui

doi:10.1016/j.conbuildmat.2022.128068

Cited by 30 publications

(4 citation statements)

References 50 publications

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“…First, the radial distribution function (RDF) curves between the atoms/ions of different molecular systems and the C-S-H interface were calculated. As shown in Figure 17a [54], there are obvious characteristic peaks within 2.45 Å between the CMS molecules and the C-S-H interface; these peaks are attributed to the interactions between the oxygen atoms in the organic molecules and the hydrogen atoms in the hydroxyl groups on the C-S-H surface. The peak value indicates that hydrogen bonds can be formed between them.…”

Section: Local Structure Analysismentioning

confidence: 99%

Comparative Study of the Performance of Underwater Concrete between Anionic and Nonionic Anti-Washout Admixtures

Song,

Zheng,

et al. 2024

Buildings

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An investigation was carried out to study the influence of two types of anti-washout admixtures (AWAs) on the performance of underwater concrete, specifically, workability and washout resistance. The tested AWAs were hydroxypropyl methylcellulose (HPMC) and polyacrylamide (PAM) as nonionic AWAs and carboxymethyl starch (CMS) and polyanionic cellulose (PAC) as anionic AWAs. Rheological properties (slump and slump flow), washout resistance, and compressive strength were measured to evaluate the properties of the fresh and hardened concrete. The results indicate that anionic AWAs are more effective at improving workability and strength than nonionic AWAs in anti-washout underwater concrete. When the nonionic AWA dosage exceeded 0.3% (W/C = 0.45), the fluidity and air content were negatively impacted. Additionally, nonionic AWAs more readily alter the morphological structure of cement paste, affecting cement particle hydration and underwater concrete properties. Regarding the mechanical properties, compared with those of concrete without AWAs and with nonionic AWAs, the 28-day compressive strength of concrete with anionic AWAs reached 37 MPa, an increase of 151% and 131%, respectively. Compared with nonionic AWAs, concrete with anionic AWAs is more stable.

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Section: Local Structure Analysismentioning

confidence: 99%

Comparative Study of the Performance of Underwater Concrete between Anionic and Nonionic Anti-Washout Admixtures

Song,

Zheng,

et al. 2024

Buildings

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“…The lack of understanding in this area is a significant obstacle to effectively using nanoparticles in concrete technology. In recent decades, the technology of and molecular dynamics (MD) simulations have been utilized for the examination of concrete materials, [29][30][31][32][33][34] proving valuable in the exploration of the characteristics of graphene oxide and oxide functionalized materials. 35,36 These studies have yielded useful knowledge about the behavior of nanomaterials in different situations and have established the basis for our research on the lubrication of the CSH-GO interface.…”

Section: Introductionmentioning

confidence: 99%

The mechanism of fluidity improvement of cement slurry by graphene oxide: a study on nanofriction

Ji,

Hou,

Wang

et al. 2024

Phys. Chem. Chem. Phys.

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“…In recent years, molecular dynamics (MD) simulation is becoming a powerful method to observe the nanoscale information and nanosurface of materials. − Now, the MD method is being utilized in metal passivation behavior research for atomic characterization . For instance, Xu et al used the MD method to simulate the pull-out test and uniaxial tensile test to evaluate the bond strength of C–S–H and γ-FeOOH.…”

Section: Introductionmentioning

confidence: 99%

Atomistic Insights into the Deposition of Corrosion Products on the Surfaces of Steels and Passivation Films

et al. 2023

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The deposition of corrosion products on the surface of the steel is a key step for understanding the generation of corrosion products. To clarify the molecular mechanism for corrosion product deposition, the reactive molecular dynamics were utilized to study the deposition process of ferric hydroxide (Fe(OH)3) on iron and passivation film substrates. It is shown that the deposition phenomenon mainly occurs on the iron surface, while the surface of the passivation film cannot adsorb Fe(OH)3. Further analysis indicates that the interaction between hydroxyl groups in γ-FeOOH and Fe(OH)3 is very weak, which is unfavorable to the deposition of Fe(OH)3. Moreover, the degree of ordered water in the two systems is affected slightly by deposition but the oxygen in water corrodes Fe(OH)3, breaking its Fe–O bonds, which is more obvious in the Fe system due to its instability. This work has revealed the nanoscale deposition process of corrosion products on the passivation film in a solution environment by reproducing the bonding and breaking of atoms at the molecular level, which is a case in point to the conclusion of the protection of steel bars by passivation film.

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Molecular dynamics study on sodium chloride solution transport through the Calcium-Silicate-Hydrate nanocone channel

Cited by 30 publications

References 50 publications

Comparative Study of the Performance of Underwater Concrete between Anionic and Nonionic Anti-Washout Admixtures

Comparative Study of the Performance of Underwater Concrete between Anionic and Nonionic Anti-Washout Admixtures

The mechanism of fluidity improvement of cement slurry by graphene oxide: a study on nanofriction

Atomistic Insights into the Deposition of Corrosion Products on the Surfaces of Steels and Passivation Films

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