Detailed Structure Elucidation of the Blast Furnace Slag by Molecular Dynamics Simulation

Shimoda, Kei; Saito, Koji

doi:10.2355/isijinternational.47.1275

Cited by 74 publications

(67 citation statements)

References 32 publications

(37 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The bond length of Si-O, Ti-O, Ca-O and O-O, corresponding to the first peaks of the PDFs, which were paid more attention to by investigators, are 1.6, 1.9, 2.3 and 2.6 Å, respectively. The bond length of Si-O, Ca-O and O-O are in accordance with previous results although in different slag systems, 17,18,22) but the value of Ti-O was rarely reported in slag system to the authors' knowledge. All of the values are listed in Table 3.…”

Section: Pair Distribution Function and Coordinationsupporting

confidence: 81%

“…17) Shimoda also investigated the chemical structure and dynamic properties of an amorphous slag CaO-SiO2-MgO-Al2O3 using MD simulation. 18) However, the microstructure of CaO-SiO2-TiO2, which has prominent effect on the physicochemical properties, has not been studied by MD simulation. Thus, this study attempts to analyse the change of the microstructure of the CaO-SiO2-TiO2 system resulting from the variation of TiO2 content by means of MD simulation at a given basicity.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Effect of TiO2 Content on the Structure of CaO–SiO2–TiO2 System by Molecular Dynamics Simulation

Zhang

Bai

et al. 2013

ISIJ Int.

View full text Add to dashboard Cite

The change of structure in the ternary system CaO-SiO2-TiO2 with TiO2 varying from 0 to 25% mole fraction at a fixed basicity of 0.8 was investigated by means of molecular dynamics simulation. The present simulation demonstrates that most Si is coordinated with 4 O within a tetrahedron while the majority of Ti with 6 O in an octahedron. With the addition of TiO2, the coordination number for Si (CNSi-O) changes from 4.12 to 4.03, while the CNTi-O varies from 5.83 to 5.52. The fraction of bridging oxygen (Si-O-Si) decreases resulting in the depolymerization of silicate structure and the Si-O-Ca is gradually replaced by Si-O-Ti with increasing TiO2 fraction. Two [TiO6] octahedrons are connected by two ways with the angles of Ti-O-Ti equaling to 100° and 140°, and the fraction of them are almost the same for sample with 10 mol-% TiO2 addition. The variation of network connectivity Q n of Si also agrees with the above conclusion. Thus, TiO2 is regarded as basic oxide which acts as modifier in this ternary system in terms of its structure within this system.

show abstract

Section: Pair Distribution Function and Coordinationsupporting

confidence: 81%

Section: Introductionmentioning

confidence: 99%

Effect of TiO2 Content on the Structure of CaO–SiO2–TiO2 System by Molecular Dynamics Simulation

Zhang

Bai

et al. 2013

ISIJ Int.

View full text Add to dashboard Cite

show abstract

“…The values of Si-O, Al-O, Ti-O and Ca-O are 1.6, 1.75, 1.9 and 2.3 Å, respectively. The bond length of Si-O, Al-O, Ti-O and Ca-O are in accordance with previous results although in different slag systems, 24,25,29,31) indicating that the strong stability of shortrange order less than 6 Å despite of different systems. The combining capacity between cations and O 2-were also presented by comparing the bond length and it can be obviously seen that the rank of stability is Si-O > Al-O > Ti-O > Ca-O, which is opposite to the rank of their lengths.…”

Section: Pair Distribution Function and Coordinationsupporting

confidence: 80%

“…2,4,7,17,18,26) Furthermore, it should be noted that the proportion of Q 3 and Q 4 for Al are higher compared to that of Si, which indicating that Al is inclined to form more complex units than Si. The same conclusion was proposed by Shimoda 24) and Lee,34) by MD and NMR, respectively. The effect of CaO/TiO2 ratios on the proportion of Q n for Si and Al are also investigated and exhibited in Fig.…”

Section: Degree Of Polymerization By MD and Ft-irsupporting

confidence: 70%

“…23) Shimoda investigated the chemical structure and dynamic properties of an amorphous slag CaO-SiO2-MgO-Al2O3 using MD simulation. 24) Zheng et al have also revealed the effect of Al2O3/SiO2 ratios on the structure of calcium aluminosilicate slags by MD simulation. 25) In our previous work, 26) the structure in CaO-SiO2-TiO2 system has been investigated with different additions of TiO2 at a fixed CaO/SiO2 ratio.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Structure Analysis of CaO–SiO2–Al2O3–TiO2 Slag by Molecular Dynamics Simulation and FT-IR Spectroscopy

Zhang

Peng

et al. 2014

ISIJ Int.

View full text Add to dashboard Cite

show abstract

Identification of multiscale nature and multiple dynamics of the blast furnace system from operating data

2011

View full text Add to dashboard Cite

Very often, there are several kinds of different scale structures, such as atomic/molecular microscale, device/boundary mesoscale and working procedure/operation unit macroscale, etc., referred in the operation of a blast furnace system. However, not enough attention has been paid to the multiscale feature of the blast furnace system by traditional analytic methods which are the average ones over a fixed scale. For this reason, the current work performs a multiscale identification and further makes a dynamical analysis on the blast furnace system from the time series sets of two important components in the blast furnace hot metal, i.e., silicon content and sulfur content, collected from a pint-sized blast furnace. The results render a strong indication of multiscale characteristic and multiple dynamics, i.e., randomicity, chaos, and limit cycle but with different rates of contribution to the whole system, contained in the blast furnace system. Furthermore, compared with the original blast furnace system, every subscale structure has lower complexity. All of these can serve as guidelines to carry out modeling, control and optimization on complex blast furnace system from the viewpoint of multiscale in the future, and may throw more light on understanding and characterizing its complex dynamics.

show abstract

Detailed Structure Elucidation of the Blast Furnace Slag by Molecular Dynamics Simulation

Cited by 74 publications

References 32 publications

Effect of TiO2 Content on the Structure of CaO–SiO2–TiO2 System by Molecular Dynamics Simulation

Effect of TiO2 Content on the Structure of CaO–SiO2–TiO2 System by Molecular Dynamics Simulation

Structure Analysis of CaO–SiO2–Al2O3–TiO2 Slag by Molecular Dynamics Simulation and FT-IR Spectroscopy

Identification of multiscale nature and multiple dynamics of the blast furnace system from operating data

Contact Info

Product

Resources

About