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  5. Effect of Fe–O ReaxFF on liquid iron oxide properties derived from reactive molecular dynamics
 
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Effect of Fe–O ReaxFF on liquid iron oxide properties derived from reactive molecular dynamics
File(s)
thijs-et-al-2023-effect-of-fe-o-reaxff-on-liquid-iron-oxide-properties-derived-from-reactive-molecular-dynamics.pdf (6.67 MB)
Published version
Author(s)
Thijs, Leon C
Kritikos, Efstratios M
Giusti, Andrea
van Ende, Marie-Aline
van Duin, Adri CT
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Type
Journal Article
Abstract
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 ZO, which represents the molar ratio of O/(O + Fe), with 0 < ZO < 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.
Date Issued
2023-12-07
Date Acceptance
2023-11-09
Citation
The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory, 2023, 127 (48), pp.10339-10355
URI
http://hdl.handle.net/10044/1/108273
URL
http://dx.doi.org/10.1021/acs.jpca.3c06646
DOI
https://www.dx.doi.org/10.1021/acs.jpca.3c06646
ISSN
1089-5639
Publisher
American Chemical Society
Start Page
10339
End Page
10355
Journal / Book Title
The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory
Volume
127
Issue
48
Copyright Statement
Copyright © 2023 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0.
License URL
https://creativecommons.org/licenses/by/4.0/
Identifier
http://dx.doi.org/10.1021/acs.jpca.3c06646
Publication Status
Published
Date Publish Online
2023-11-20
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