Development of Molecular Dynamics and Research Progress in the Study of Slag

Zhou, Chaogang; Li, Jinyue; Wang, Shuhuan; Zhao, Jingjing; Ai, Liqun; Chen, Qinggong; Chen, Qiya; Zhao, Dingguo

doi:10.3390/ma16155373

Cited by 9 publications

(3 citation statements)

References 97 publications

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“…The RDF is expressed as the interaction distance and coordination number between atoms in the melt atomic cluster. 25 It is mainly used to analyze the bond length between atomic pairs and the distribution of surrounding atoms in the melt structure, which can reflect the average bond length between two particles and the changing tendency of bond formation. It is calculated using the following formula:where N i and N j are the number of particles i and j , r is the distance between particles i and j , and V represents the total volume of the system, respectively.…”

Section: Calculation and Experimental Methodsmentioning

confidence: 99%

Depolymerization mechanism of MgO on a silicate microstructure under different CaO contents: a theoretical and experimental study

Abudoureheman,

He,

et al. 2024

New J. Chem.

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Section: Calculation and Experimental Methodsmentioning

confidence: 99%

Depolymerization mechanism of MgO on a silicate microstructure under different CaO contents: a theoretical and experimental study

Abudoureheman,

He,

et al. 2024

New J. Chem.

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“…Since the 21st century, molecular dynamics simulation methods have gradually been introduced into the field of metallurgy. Research on molten slag is the most widely applied application of molecular dynamics in metallurgy [ 21 ]. Through molecular dynamics simulation, researchers have vividly defined the types of oxygen atoms, characterized the network structure, and depicted the evolution of atomic properties.…”

Section: Introductionmentioning

confidence: 99%

Developments in Atomistic and Nano Structure Evolution Mechanisms of Molten Slag Using Atomistic Simulation Methods

Jiang,

Li,

et al. 2024

Nanomaterials

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Molten slag has different properties depending on its composition. The relationship between its composition, structure, and properties has been the focus of attention in industrial manufacturing processes. This review describes the atomistic scale mechanisms by which oxides of different compositions affect the properties and structure of slag, and depicts the current state of research in the atomic simulation of molten slag. At present, the research on the macroscopic properties of molten slag mainly focuses on viscosity, free-running temperature, melting point, and desulphurization capacity. Regulating the composition has become the most direct and effective way to control slag properties. Analysis of the microevolution mechanism is the fundamental way to grasp the macroscopic properties. The microstructural evolution mechanism, especially at the atomic and nanoscale of molten slag, is reviewed from three aspects: basic oxides, acidic oxides, and amphoteric oxides. The evolution of macroscopic properties is analyzed in depth through the evolution of the atomic structure. Resolution of the macroscopic properties of molten slag by the atomic structure plays a crucial role in the development of fundamental theories of physicochemistry.

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“…The influence of parameters like temperature or concentration gradients can be studied to achieve an efficient slag design, this mostly with respect to an optimal metal product. A recent review is found by Zhou et al [17]. MD simulations have been frequently used to obtain the short-range ordered structure of molten slags and the melt's kinetic characteristics [18,19].…”

Section: Introductionmentioning

confidence: 99%

Experimental and Simulation Studies on the Mn Oxidation State Evolution of a Li2O-MnOx-CaO-SiO2 Slag Analogue

Hampel,

Alhafez,

Schnickmann

et al. 2024

Preprint

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A better understanding of high temperature processes in slags contributes to facilitate knowledge based design of the solidified product. Here, a slag analogue with a nominal composition of 17 wt% LiMnO2 and 83 wt% Ca2SiO4 was synthesized encountering fairly high cooling rates. The Mn species from 1223 K to 1773 K was simulated using a thermodynamic model assuming a homogeneous melt. The micro-composition including the Mn species of the solidified slag was determined experimentally and was used as basis for molecular dynamics (MD) simulation. The MD simulation provides information on structure and viscosity at high temperatures, otherwise difficult to access. These parameters significantly influence oxidation state of redox-active elements and the solidified product. The micro-composition analyzed by electron probe micro analysis (EPMA) and synchrotron based micro-X-ray fluorescence (micro-XRF) showed that Mn-rich and Ca-Si-rich phases are separated. While the Mn-O phases did not contain noticeable Ca, the Ca2SiO4 phase had incorporated 0.6 wt% of Mn. The slag solidified into round shaped and droplet shaped grains of a Li-Mn-oxide, some Mn3O4 and Ca2SiO4. The powder X-ray diffraction (PXRD) confirmed the formation of larnite, the identity of the Li-Mn-oxide however remained inconclusive. The Mn oxidation state (OS) was identified using synchrotron based micro-X-ray absorption near edge spectroscopy (micro-XANES). The Mn-O grains, matched well with Li-Mn-oxides and a Mn OS: +3 e.g. LiMn3+O2. Small areas matching Hausmannite (Mn2+Mn23+O4) were also identified. The OS of Mn in the silicate phase could not be identified. For comparison a slowly cooled slag analogue with similar composition however higher Si content, was also subjected to micro-XANES. The slowly cooled slag formed long Mn-rich needles in a matrix of large calcium silicate crystals. The Mn-rich crystals matched well with the XANES spectrum of a Mn3+ Li-oxide like LiMn3+O2. At the rim of the needles the Mn-spectra matched well the Hausmannite (Mn2+Mn23+O4) reference. In the silicate phases Mn had a OS: +2, unambiguously. The melt structure at different temperatures of two compositions i.e. LiMn3+O2 and Ca2SiO4 was simulated using molecular dynamics (MD). They serve as model compositions assuming a heterogeneous melt. The results show significant different degrees of polymerization and viscosity. Information from MD simulations can support the identification of potentially different oxygen permeability and with that prediction of oxidation states. The bulk composition was identified by inductively coupled plasma optical emission spectrometry (ICP-OES), bulk structure by PXRD and bulk species by lab-XANES. The synchrotron micro analysis including micro-XRD were performed at the microfocus beamline I18 at the Diamond Light Source. Pure reference compounds were prepared and characterized with the same multi-modal approach.

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Development of Molecular Dynamics and Research Progress in the Study of Slag

Cited by 9 publications

References 97 publications

Depolymerization mechanism of MgO on a silicate microstructure under different CaO contents: a theoretical and experimental study

Depolymerization mechanism of MgO on a silicate microstructure under different CaO contents: a theoretical and experimental study

Developments in Atomistic and Nano Structure Evolution Mechanisms of Molten Slag Using Atomistic Simulation Methods

Experimental and Simulation Studies on the Mn Oxidation State Evolution of a Li2O-MnOx-CaO-SiO2 Slag Analogue

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