Particle Equilibrium Composition model for iron dust combustion

Gool, C.E.A.G. van; Thijs, L.C.; Ramaekers, Wjs Giel; Oijen, J.A. van; Goey, de Lph Philip

doi:10.1016/j.jaecs.2023.100115

Cited by 2 publications

(1 citation statement)

References 31 publications

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“…To design and improve real-world iron-fuel burners, an in-depth understanding of the fundamentals underlying the combustion of single iron particles is required. In the past few years, the number of more detailed experimental − and theoretical studies − regarding the combustion of single iron particles has increased drastically. In this early research on iron particle combustion, a good agreement between experiments and theoretical models for low gas temperature (300 K) and low oxygen concentration cases (up to X O2 = 0.21) was obtained.…”

Section: Introductionmentioning

confidence: 99%

Effect of Fe–O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics

Thijs,

Kritikos,

Giusti

et al. 2023

J. Phys. Chem. A

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As iron powder nowadays attracts research attention as a carbon-free, circular energy carrier, molecular dynamics (MD) simulations can be used to better understand the mechanisms of liquid iron oxidation at elevated temperatures. However, prudence must be practiced in the selection of a reactive force field. This work investigates the influence of currently available reactive force fields (ReaxFFs) on a number of properties of the liquid iron–oxygen (Fe–O) system derived (or resulting) from MD simulations. Liquid Fe–O systems are considered over a range of oxidation degrees Z O , which represents the molar ratio of O/(O + Fe), with 0 < Z O < 0.6 and at a constant temperature of 2000 K, which is representative of the combustion temperature of micrometric iron particles burning in air. The investigated properties include the minimum energy path, system structure, (im)miscibility, transport properties, and the mass and thermal accommodation coefficients. The properties are compared to experimental values and thermodynamic calculation results if available. Results show that there are significant differences in the properties obtained with MD using the various ReaxFF parameter sets. Based on the available experimental data and equilibrium calculation results, an improved ReaxFF is required to better capture the properties of a liquid Fe–O system.

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Section: Introductionmentioning

confidence: 99%

Effect of Fe–O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics

Thijs,

Kritikos,

Giusti

et al. 2023

J. Phys. Chem. A

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Data Sets Formation on the Physical Properties of Oxide Scale Components for Theoretical Assessment of Efficiency Parameters of Laser Cleaning of Carbon Steels and Related Processes

Devoino,

Gorbunov,

Lapkovsky

et al. 2024

Nauka teh.

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There is a need in machine-building industries nowadays to automate technologies, in particular, laser ones, to remove surface oxide layers – mill scale, rust – from steel products/pieces in order to improve the energy effectiveness of processing. Herewith, a theoretical assessment method for the intensity of heating of the oxide layer and the phase transition in it can be used to optimize laser cleaning (LC) of the steel surface. To realize this, it is possible to use some calculation and modeling procedures that require, as a first step, the data collection and verification on the temperature-dependent properties of iron-containing condensed phases, as possible components contained, in particular, in scale, which is typically widespread into various metal products. In this regard, the formation of database for characteristics of oxide scale components by the way of selection of information on thermophysical (including optical) properties of the components mentioned and of steel base, which are required for a reliable calculation of the thermal efficiency parameters of the technology for laser cleaning of carbon steels, as well as such actively developed related technologies as laser cutting, drilling, coating remelting, etc., was chosen as the task of our research. An analytical overview of published experimental data made it possible to systematize information on a number of transport and other physical properties of iron-containing components at ambient pressure, including thermal conductivity (k) and diffusivity (a), density ρ, irradiation absorptance and integral emissivity in the temperature range from T ≈ 298 K to the melting temperatures of oxide and metal phases and above them. At the same time, a preliminary thermochemical estimation shows (on the calculated data) the existence of such thermodynamically stable forms of the condensed phase in the heating spot of scale layers during its LC at the melting point and above it, as Fe3O4, FeO, and Fe, which is consistent with known experimental data. Comparison of the values of a calculated by us (using the published values of k, ρ and molar heat capacity and using extrapolation in the high-temperature region) for the types of scale components under consideration with a set of experimental values of this parameter in current literature revealed the presence of differences for both oxide and metal phases. These new values make it possible to fill in a gap in the temperature range T = 1600–1800 K that existed in the data on the thermal diffusivity. The value of a = (0.83–0.92)·10–6 m2/s was also calculated for liquid iron oxide for the T ≈ 1800 K, which was not measured experimentally, that, obviously, prevented modeling of not only laser surface processing, melting and cleaning of steels, but also calculations in the field of metallurgical and other technologies, which are characterized by the presence of iron oxide melts during heating.

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Particle Equilibrium Composition model for iron dust combustion

Cited by 2 publications

References 31 publications

Effect of Fe–O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics

Effect of Fe–O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics

Data Sets Formation on the Physical Properties of Oxide Scale Components for Theoretical Assessment of Efficiency Parameters of Laser Cleaning of Carbon Steels and Related Processes

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