Understanding the effect of nanosilica incorporation on dicalcium silicate hydration using terahertz spectroscopy

Ray, Shaumik; Dash, Jyotirmayee; Devi, Nirmala; Sasmal, Saptarshi; Pesala, Bala

doi:10.1117/12.2289672

Cited by 3 publications

(4 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Notably, some of the O atoms in M3-C 3 S had lower bond orders (1.55−1.78), indicating a higher chemical reactivity 24,[63][64][65]. The higher reactivity of M3-C 3 S agreed well with experimental observations in the literature [66][67][68]. Moreover, the bond order results were also supported by the integration of crystal orbital Hamilton population and bond length, as shown in TableS2in the supporting material.Figure 2 compares the O atoms with the largest and smallest bond orders in β-C 2 S and M3-C 3 S, abbreviated as O max and O min .…”

supporting

confidence: 84%

“…Moreover, a layered arrangement of the special O atoms was observed in M3-C 3 S, which enhanced the understanding of how special O atoms play a facilitating role during hydration. The results further reflected the difference in hydration reactivity of β-C 2 S and M3-C 3 S. 53,54,[66][67][68][69] Finally, the results in this study provided some theoretical basis for improving the hydration reactivity of β-C 2 S and the design of highly reactive and environmentally friendly cement.…”

Section: Special Types Of O Atomsmentioning

confidence: 62%

“…where CE A,j is the contact exchange as electron exchange between atom A and atom j, 𝜒 coord_num The higher reactivity of M3-C 3 S agreed well with experimental observations in the literature. [66][67][68] Moreover, the bond order results were also supported by the integration of crystal orbital Hamilton population and bond length, as shown in Table S2 in the supporting material. F I G U R E 3 Bond orders of water atoms before and after molecular adsorption.…”

Section: Methodsmentioning

confidence: 82%

See 2 more Smart Citations

Effect of single water adsorption on the bond order of calcium silicates and its implication for hydration variation

et al. 2022

J Am Ceram Soc

View full text Add to dashboard Cite

The differences in hydration between β-C 2 S and M3-C 3 S, the main phases of silicate cement, have not been fully investigated. In this study, density functional theory calculations were used to investigate the structure and bond order of β-C 2 S and M3-C 3 S before and after the molecular and dissociative adsorption of single water atoms. The unit cell of M3-C 3 S was found to have some O atoms with lower bond orders than those in β-C 2 S, implying higher chemical reactivity of O atoms in M3-C 3 S. The total bond orders of water atoms generally decreased after molecular adsorption, but reductions were minimal, and there were even increases, when the hydrogen bonding among H and surface O atoms was very weak in several M3-C 3 S surfaces. In the case of dissociative adsorption, the bond orders of water O-H hydroxyl tended to increase, and the other bond orders among water atoms decreased sharply, even to zero in some cases. Moreover, the bond order variations of water atoms of β-C 2 S and M3-C 3 S in molecular adsorption were highly correlated with the adsorption energy, with correlation coefficients of 0.9070 and 0.8330, respectively. In both molecular and dissociative adsorption of β-C 2 S and M3-C 3 S, the total bond order among Ca atoms with other surface atoms decreased after the Ca atoms adsorbed water atoms. This phenomenon also appeared in the dissociative adsorption of surface O atoms. In M3-C 3 S, the total strength of the surface O atom bonded to other surface atoms after dissociative adsorption was similar to the strength of the surface O-H hydroxyl bond. The special O atoms in M3-C 3 S showed a clear layered arrangement on the surfaces.

show abstract

supporting

confidence: 84%

Section: Special Types Of O Atomsmentioning

confidence: 62%

Section: Methodsmentioning

confidence: 82%

See 1 more Smart Citation

Effect of single water adsorption on the bond order of calcium silicates and its implication for hydration variation

et al. 2022

J Am Ceram Soc

View full text Add to dashboard Cite

show abstract

“…Additionally, due to the low photon energy of terahertz radiation, it is a good candidate for non-destructive test (NDT) applications. Based on these interesting features of terahertz wave, many types of research have been done in the field of terahertz spectroscopy [10][11][12][13][14][15]. Due to the special and safe interaction of THz wave with biomolecules, THz spectroscopy for biomedical applications has become a rapidly evolving research area [16,17].…”

Section: Introductionmentioning

confidence: 99%

Numerical Performance Analysis of Terahertz Spectroscopy Using an Ultra-Sensitive Resonance-Based Sensor

et al. 2020

View full text Add to dashboard Cite

A terahertz sensor structure is proposed that can sense any variations in analyte permittivity. The sensor essentially works according to the shifts in the resonance frequencies of its propagated spoof surface plasmonic modes. The proposed structure shows great support for surface plasmon oscillations, which is proved by the calculated dispersion diagram. To achieve this in terahertz frequencies, a metamaterial structure is presented in the form of a structure with two-dimensional periodic elements. Afterward, it is shown that the performance of the sensor can be affected by different parameters such as metal stripe thickness, length of metal stripe, and width of metal stripe as the most influential parameters. Each of the parameters mentioned can directly influence on the electric field confinement in the metal structure as well as the strength of propagation modes. Therefore, two propagation modes are compared, and the stronger mode is chosen for sensing purposes. The primary results proved that the quality factors of the resonances are substantially dependent on certain physical parameters. To illustrate this, a numerical parametric sweep on the thickness of the metal stripe is performed, and the output shows that only for some specific dimensions the electromagnetic local field binds strongly with the metal part. In a similar way, a sweeping analysis is run to reveal the outcome of the variation in analyte permittivity. In this section, the sensor demonstrates an average sensitivity value, ∼1,550 GHz/Permittivity unit, for a permittivity range between 1 and 2.2, which includes the permittivity of many biological tissues in the terahertz spectrum. Following this, an analysis is presented, in the form of two contour plots, for two electrical parameters, maximum electric field and maximum surface current, based on 24 different paired values of metal thickness and metal width as the two most critical physical parameters. Using the plotted contour diagrams, which are estimated using the bi-harmonic fitting function, the best physical dimension for the maximum capability of the proposed sensor is achieved. As mentioned previously, the proposed sensor can be applied for biological sensing due to the simplicity of its fabrication and its performance.

show abstract

Tracking the Acceleration of Hydration of β-C2S Due to Nanosilica Incorporation Using THz Spectroscopy

Ray

Devi

Dash

et al. 2019

J Infrared Milli Terahz Waves

View full text Add to dashboard Cite

Understanding the effect of nanosilica incorporation on dicalcium silicate hydration using terahertz spectroscopy

Cited by 3 publications

References 16 publications

Effect of single water adsorption on the bond order of calcium silicates and its implication for hydration variation

Effect of single water adsorption on the bond order of calcium silicates and its implication for hydration variation

Numerical Performance Analysis of Terahertz Spectroscopy Using an Ultra-Sensitive Resonance-Based Sensor

Tracking the Acceleration of Hydration of β-C2S Due to Nanosilica Incorporation Using THz Spectroscopy

Contact Info

Product

Resources

About