Size-dependent dissolution behavior of CaO in the CaO-SiO2-FeO slag system: A molecular dynamics study

C Gu and ZY Lyu and YP Bao, JOURNAL OF MOLECULAR LIQUIDS, 367, 120488 (2022).

DOI: 10.1016/j.molliq.2022.120488

In this study, the dissolution behavior of CaO particles of different sizes in CaO-SiO2-FeO slag system was investigated by molecular dynamics simulations. To quantitatively illustrate the dissolution process of the CaO particles in the slag, kullback-leibler divergence was introduced and proven to be a satisfying indicator for the dispersion extent measurement of the added CaO particles in the slag system. The change of oxygen networks and the system potential energies were also analyzed. The results show that the dissolution process of CaO particles with large sizes is longer. When the number of Ca atoms in each CaO particle is smaller than 16, the dissolution process can be neglected. With the addition of CaO in the CaO-SiO2-FeO slag system, bridge oxygen will break and turn into non-bridge oxygen and free oxygen. The homogeneity structure of CaO-SiO2-FeO slag system is barely affected by the added CaO particle sizes. However, the potential energy of the homogeneity system after CaO dissolution is relatively lower when the particle size of the added CaO is small, thus offering a more stable condition for the slag. (C) 2022 Elsevier B.V. All rights reserved.

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