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Conference Proceedings

12th International Conference of Molten Slags, Fluxes and Salts MOLTEN 2024 Proceedings

Conference Proceedings

12th International Conference of Molten Slags, Fluxes and Salts MOLTEN 2024 Proceedings

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Combined molecular dynamics – experimental investigation of oxidic slag properties

Recycling and decarbonisation current metallurgical processes is key for our planet’s future and in both cases, digital twinning will play an important role. However, the various modelling techniques being used for digital twinning require a lot of input values on variables such as viscosities, diffusion coefficients and surface energies that need to be known as a function of temperature, atmosphere and composition, but which are not widely available, such as in databases, for molten slag phases. The need for more accurate data on physical slag properties is clear and will be extremely relevant for making more realistic and quantitative simulations. Some of these properties are difficult to determine, which is inherent to the very high pyrometallurgical temperatures. Therefore, this work focuses on some aspects related to determining electrical conductivities, viscosities and surface tensions of slags via a combined experimental-modelling method. Besides experimental work, molecular dynamics (MD) simulations can be used to investigate oxidic slag physical properties. With MD simulations, one can follow the time evolution of a system (consisting of atoms or molecules) by integrating Newton’s equation of motion. The input for an MD simulation mainly consists of a force field as well as initial positions, velocities and mass of each atom. The determination of the transport properties in existing literature of MD simulations in oxidic systems, is typically based on incorrect assumptions. For example, to determine the ionic conductivity, the frequently-used Einstein-Stokes equation fails to take into account all ionic types and neglects correlated motion. Furthermore, the viscosity determination via the Einstein-Stokes formula also assumes independent motion of the different ions. This paper gives a brief overview of the opportunities and challenges related to the use of MD simulations for oxidic slag systems.
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  • Published: 2024
  • Unique ID: P-04050-B0Q4S1

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