Computational Insight into the Thermal Conductivity of CaO-SiO2-Al2O3-MgO-Na2O Melts

Wang, Zhe; Huang, Shuheng; Wen, Guangrui; Jiang, Wenbo; Tang, Ping

doi:10.1007/s11663-020-01891-z

Cited by 10 publications

(4 citation statements)

References 28 publications

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“…Figure 4 a,b shows the PDF curves of different pairs, where the abscissa positions of the first peaks represent the average bond lengths of the pairs. As marked in the figures, the average bond lengths were 1.2 Å for C-O*, 2.35 Å for Ca-O, 1.6 Å for Si-O, 1.7 Å for Al-O, 1.95 Å for Fe-O, and 2.55 Å for Na-O, which were consistent with the other MD simulations [ 17 , 22 ]. It was worth noting that the simulated average bond length of C-O* was longer than that in the CO 2 molecules (1.16 Å), which was because it was slightly asymmetric with two different C-O bonds (1.28 and 1.31 Å) under the silicate environment [ 23 ].…”

Section: Resultssupporting

confidence: 89%

“…The observed variation in the internal energy with the changing TP conditions may be attributed to several underlying factors, including alterations in the interatomic interactions, structural rearrangements, and phase transitions induced by variations in the TP. [17,22]. It was worth noting that the simulated average bond length of C-O* was longer than that in the CO 2 molecules (1.16 Å), which was because it was slightly asymmetric with two different C-O bonds (1.28 and 1.31 Å) under the silicate environment [23].…”

Section: Internal Energymentioning

confidence: 95%

“…And it can be seen from the PDF curves that the Ca and Na cations had weak and long-distance interactions with the CO 2 molecules, while the effects of the other cations in silicate were almost negligible. [17,22]. It was worth noting that the simulated average bond length of C-O* was longer than that in the CO2 molecules (1.16 Å), which was because it was slightly asymmetric with two different C-O bonds (1.28 and 1.31 Å) under the silicate environment [23].…”

Section: Internal Energymentioning

confidence: 95%

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Atomic-Scale Insights into the Effects of the Foaming Degree on the Glass–Ceramic Matrix Derived from Waste Glass and Incineration Bottom Ash

Wei,

Chen,

Wang

2024

Materials

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Precise management of the inverse correlation between the total porosity and compressive strength is crucial for the progress of foaming glass–ceramics (FGCs). To deeply understand this relationship, we investigated the atomic-level transformations of five CO2-foaming FGC samples using molecular dynamics simulation. The short-range and intermediate-range structures of the FGCs with varying total porosities (36.68%, 66.28%, 66.96%, 72.21%, and 79.88%) in the system were elucidated. Na cations were observed to exhibit a strong interaction with CO2, accumulating at the surface of the pore wall and influencing the oxygen species. Therefore, the change in the atomic structure of the matrix was accompanied by an increase in the total porosity with an increasing CO2 content. Specifically, as the total porosity increased, the bridging oxygen content within the FGCs rose accordingly. However, once the total porosity exceeded 66.96%, the bridging oxygen content began to decline. This observation was significant considering the role of the bridging oxygen content in forming a continuous cross-linked network of chemical bonds, which contributed to the enhanced mechanical strength. Consequently, the influence of the total porosity on the oxygen species resulted in a two-stage reduction in the compressive strength. This study offers valuable insights for the development of high-strength lightweight FGCs.

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Section: Resultssupporting

confidence: 89%

Section: Internal Energymentioning

confidence: 95%

Section: Internal Energymentioning

confidence: 95%

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Atomic-Scale Insights into the Effects of the Foaming Degree on the Glass–Ceramic Matrix Derived from Waste Glass and Incineration Bottom Ash

Wei,

Chen,

Wang

2024

Materials

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“…It protects the mold, provides lubrication, and controls horizontal heat transfer rate [1]. In the casting of advanced steels, the controllable microstructure formation in an albeit very thin slag film can be implemented to control the surface quality and mechanical properties of the casts [2,3]. In aiming at such functionality, it is crucial to understand the formation mechanisms of the microstructure in a slag film.…”

Section: Introductionmentioning

confidence: 99%

The Microstructure Formation in Slag Solidification at Continuous Casting Mold

Bhagurkar

Qin

2022

Metals

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The microstructure of slag film solidified on the inner wall of mold in continuous casting of low carbon steel has been examined experimentally and analyzed theoretically. A puzzle for the crystallization sequence has been solved by this work, which is useful to guide the modification of slag microstructure in efficient casting of advanced steels. The experiments observed three crystalline bands, each containing an initial block-shaped crystal sub-band and late-developed dendrite sub-band. The grain size and morphology change monotonically across the crystalline layers to form a gradient structure. The reason for this is that the solute segregation causes considerable surging of viscosity and constitutional undercooling in the liquid phase. This is rarely seen in the casting of alloys and have not been pointed out previously in the casting of oxide mixtures.

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Topological understanding of thermal conductivity in synthetic slag melts for energy recovery: An experimental and molecular dynamic simulation study

2022

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Computational Insight into the Thermal Conductivity of CaO-SiO2-Al2O3-MgO-Na2O Melts

Cited by 10 publications

References 28 publications

Atomic-Scale Insights into the Effects of the Foaming Degree on the Glass–Ceramic Matrix Derived from Waste Glass and Incineration Bottom Ash

Atomic-Scale Insights into the Effects of the Foaming Degree on the Glass–Ceramic Matrix Derived from Waste Glass and Incineration Bottom Ash

The Microstructure Formation in Slag Solidification at Continuous Casting Mold

Topological understanding of thermal conductivity in synthetic slag melts for energy recovery: An experimental and molecular dynamic simulation study

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