Multi-scale Approach from Atomistic to Macro for Simulation of the Elastic Properties of Cement Paste

Tavakoli, Davoud; Gao, Peng; Tarighat, Amir; Ye, Guang

doi:10.1007/s40996-019-00288-6

Cited by 7 publications

(2 citation statements)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Improving the performance of cement-based concrete materials has garnered significant research interest from the scientific community in recent years [ 1 , 2 ]. Interestingly, the modification of cement-based concretes by using nanophase materials is regarded as one of the hottest topics [ 3 , 4 , 5 , 6 , 7 , 8 , 9 ].…”

Section: Introductionmentioning

confidence: 99%

The Stabilization Mechanism of Nano-SiO2 Precursor Solution

Jie

et al. 2022

Materials

View full text Add to dashboard Cite

The issues associated with the fabrication of nano-silica (NS) mineral powder, such as high cost and agglomeration, can be effectively mitigated by using a precursor solution of NS as the external mixture of cement-based materials. Based on the liquid-phase preparation of NS mineral powder, its preparation technology was thoroughly investigated herein. The precursor solution of NS was synthesized using acid media (HCL, HNO3, HBO3, HCOOH, CH3COOH)—the acetic acid concentration was 1%~15%—and siliceous materials. (The concentration of sodium silicate was 20%~38%.) In addition, the pH value (pH4~pH8) of the precursor solution was measured using a pH detector. The indexes of NS, such as precipitation time, morphology, and distribution, were observed to formulate a preparation technique for the precursor solution of NS that possessed the best results for the precipitation of nanoparticles. From the acquired results, it was demonstrated that acetic acid solution (concentration ≤ 3%) and sodium silicate solution (concentration ≤ 25%) were mixed into a solution with pH = 6, which was the optimum mixing ratio for the precursor solution of NS. The prepared precursor solution of NS was also added to the Ca(OH)2 saturated solution, and the precursor solution became active from a stable state. Then, NS particles were precipitated in an alkaline solution and reacted with Ca(OH)2 to form calcium silicate gel, which made the solution increasingly turbid and generated many visible and uniformed flocculating substances. With time, gels were continuously produced, which then turn white. Similarly, NS particles can be precipitated when the precursor solution is added to cement paste, which reacts with the Ca(OH)2 to generate CSH gel and improve the compactness of the cement paste.

show abstract

Section: Introductionmentioning

confidence: 99%

The Stabilization Mechanism of Nano-SiO2 Precursor Solution

Jie

et al. 2022

Materials

View full text Add to dashboard Cite

show abstract

“…

…”

mentioning

confidence: 99%

Molecular dynamics investigation of the effect of interlayer cavities of the structure of calcium silicate hydrate at the atomistic scale

Tavakoli¹,

Baghban²

2022

8th European Congress on Computational Methods in Applied Sciences and Engineering

View full text Add to dashboard Cite

Calcium silicate hydrate (CSH) gel, as the most important component of hydration products, has the most significant effect on the properties of hardened cement paste [1,2]. One of the most criticalfactors affecting the mechanical properties of CSHis the interlayer cavities in the gel [3]. In this study, the effect of these cavities on Young's modulus of CSHhasbeen investigated. For this purpose, first, the atomic structure of CSHis created, and then interlayer cavities with different dimensions are created inside the structure. For modeling, first, a super cell with dimensions of 3 × 6× 1 times the unit cell of Tobermorite is prepared, and then each of these layers areplaced on both sides of the new cell, and a space is created between these two layers. This distance is basically the cavity between the layers. The cavities are made in three sizes of 0.5, 1, and 2 nm, and water is then absorbed by the Grand Canonical Monte Carlo (GCMC) method. Then the created structures are simulated using the molecular dynamics method, and finally,Young's modulus is extracted. The results confirm the effect of the interlayer cavity on reducing the Young's modulus of CSH gel.As the dimensions of the cavity increase, the amount of water absorbed in the cavity increases, leading to a decrease in the Young's modulus of CSH.

show abstract

Review of research on micromechanical properties of cement-based materials based on molecular dynamics simulation

Chen

Yang

et al. 2021

Construction and Building Materials

View full text Add to dashboard Cite

Multi-scale Approach from Atomistic to Macro for Simulation of the Elastic Properties of Cement Paste

Abstract: Important noteTo cite this publication, please use the final published version (if applicable). Please check the document version above.

Cited by 7 publications

References 48 publications

The Stabilization Mechanism of Nano-SiO2 Precursor Solution

The Stabilization Mechanism of Nano-SiO2 Precursor Solution

Molecular dynamics investigation of the effect of interlayer cavities of the structure of calcium silicate hydrate at the atomistic scale

Review of research on micromechanical properties of cement-based materials based on molecular dynamics simulation

Contact Info

Product

Resources

About