Molecular Dynamics Simulation on the Influence of Al2O3 on the Slag Structure at 1873 K

Liu, Qing; Bai, Chenguang; Lv, Xuewei; Wei, Ruixue

doi:10.1016/j.matpr.2015.05.061

Cited by 13 publications

(6 citation statements)

References 25 publications

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“…The interaction between atoms in the current work is represented by the Born–Mayer Huggins (BMH) potential function, which consists of three parts: long-range Coulomb force, short-range repulsive force, and van der Waals force. ,,− The form of BMH interaction potential function is simplified as follows , where q i and q j are the atomic effective charges, r ij is the distance (Å) between atoms i and j , and A ij (eV), ρ ij (Å), and C ij (eV·Å 6 ) are energy-dependent constants for different particle pairs. The values of A ij , ρ ij , and C ij can be modified. , …”

Section: Methodsmentioning

confidence: 99%

“…This article investigates the Q n units in three coal slags and seven synthetic slags using the experimental method: 29 Si magic-angle spinning (MAS) NMR, an advanced spectroscopic method which has been already used in silicon melts, − and the simulation method: MD applied to study the structural details regarding the chemical bond and bond energy. ,, These two methods are effective to characterize the structure, and a combination of these two can increase the reliability of the quantitative structural results. Because Si is the most important contributor for polymerization and the quantitative determination of different Q n units is only available for 29 Si spectra, the Q n units in which Si acts as the centered atom are concerned in this article.…”

Section: Introductionmentioning

confidence: 99%

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Quantitative Study of Si Structural Units in Coal Slags and Their Influence on Viscosity

Wang

Zhang

2019

Energy Fuels

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The properties of coal slags in slagging gasifiers such as viscosity are intrinsically determined by the structure. In this article, the structure of 10 coal slags is investigated by a combination of the nuclear magnetic resonance (NMR) experiment and molecular dynamics (MD) simulation quantitatively. The proportions of different structural units Q n with Si as the centered atom are determined, and the results from the NMR experiment and MD simulation agree well. As the basicity increases, the proportion of the Q4 unit decreases, while those of Q3, Q2, and Q1 increase, which indicate that the polymerization degree decreases with an increase of basicity. A structural parameter, QSi, is proposed to characterize the polymerization degree, and the relationship between QSi and basicity can be described by a linear equation. Also, an exponential function between the viscosity and the proposed polymerization parameter QSi is discovered. Viscosity experiments are performed to verify the predictions, and the result shows a good consistency between experiments and predictions above the temperature of critical viscosity (T cv).

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Quantitative Study of Si Structural Units in Coal Slags and Their Influence on Viscosity

Wang

Zhang

2019

Energy Fuels

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“…The MD software LAMMPS is used to calculate the melt structural features. The two-body potential function Born–Mayer–Huggins (BMH) interaction potential is selected, which has been generally used in similar structure simulation of glasses, slags, coal ashes, and natural silicate melts. − The BMH interaction potential function can be written as follows , where U ij ( r ) is the interatomic pair potential; Z i and Z j are the effective charges; r ij is the distance between atoms i and j ; and A ij , ρ ij , and C ij are energy-related parameters. The values are shown in Table .…”

Section: Methodsmentioning

confidence: 99%

Different Roles of Iron Species in the Network Structure and Viscosity of Silicate Melts

Wang

Guhl

et al. 2020

Energy Fuels

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In iron-containing silicate melts such as gasification slags and geological slags, iron can play a different role in the melt properties because of its varying valence states. In this paper, the structural characteristics and viscosities of five samples were studied by molecular dynamics simulation and thermodynamic calculation methods. The effect of different iron species on the structure and properties is revealed. More than half of the Fe 3+ ions are in four-coordination. The four-and fivefold coordinated ferric ions are in dynamic equilibrium. The four-coordinated Fe 3+ can connect with the other tetrahedrons centered by Si 4+ and Al 3+ or integrate into three-coordinated oxygen units. With an increase of the iron content, the polymerization degree characterized by nonbridged oxygen per tetrahedra (NBO/T) is found to be inconsistent with the trend of viscosity. Based on the energy of the different types of oxygen, a new parameter RS total is proposed to substitute the original NBO/T and correlate with viscosity in an exponential function. Liquid iron can form in molten slags under a strong reducing atmosphere, which can inhibit the diffusion of oxygen and increase the viscosity.

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“…Viscosity is a critical property of slag that affects the metallurgical process [1][2][3][4][5][6][7]. The CaO-SiO 2 -MgO-Al 2 O 3 slag system is well-known for its widespread use in pyrometallurgical operations [8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Effects of Basicity and Al2O3 Content on Viscosity and Crystallization Behavior of Super-High-Alumina Slag

et al. 2022

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The CaO-SiO2-MgO-Al2O3 slags with high alumina content are widely applied in various pyrometallurgical processes. However, for super-high-alumina slags, especially for those with alumina content of more than 25 wt%, there is a lack of relevant studies about the properties of slag. The melting behavior, viscosity, structural property, and crystallization behavior of high-alumina slag with the fixed MgO content of 11.13 wt% and Al2O3 content from 27.61 wt% to 40 wt% were investigated. The results revealed that the liquidus temperatures and complete solidification temperatures of slag increased with the increasing binary basicity and Al2O3 content. The melting temperature and viscosity of the CaO-SiO2-11.13wt%MgO-Al2O3 slag system increased with the increasing basicity from 0.8 to 1 and Al2O3 content from 27.61 wt% to 40 wt%. The increase in Al2O3 caused the formation of high-crystallinity and high melting point materials in the slag, such as spinel and Åkermanite. A large number of non-uniform phases could quickly crystallize out of the solids present in the slag melt, thereby increasing the slag viscosity and deteriorating the fluidity of the slag.

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Molecular Dynamics Simulation on the Influence of Al2O3 on the Slag Structure at 1873 K

Cited by 13 publications

References 25 publications

Quantitative Study of Si Structural Units in Coal Slags and Their Influence on Viscosity

Quantitative Study of Si Structural Units in Coal Slags and Their Influence on Viscosity

Different Roles of Iron Species in the Network Structure and Viscosity of Silicate Melts

Effects of Basicity and Al2O3 Content on Viscosity and Crystallization Behavior of Super-High-Alumina Slag

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