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Molecular dynamics simulation of SiO2 and SiO2-CaO mixtures

: Jacob, A.; Gray-Weale, A.; Masset, P.J.


Gaune-Escard, M.:
Molten Salts Chemistry and Technology
Chichester: Wiley, 2014
ISBN: 978-1-118-44883-0 (Online)
ISBN: 978-1-118-44873-1 (Print)
ISBN: 978-1-118-44882-3
ISBN: 978-1-118-44884-7
Book Article
Fraunhofer UMSICHT Oberhausen ()

The thermophysical properties of molten slags were calculated using a molecular dynamics simulation based on the rigid-ion model. For SiO2 and SiO2-CaO mixtures, the local structure in the liquid state was determined and a rather good agreement was observed with available experimental data. Values of the density of single and binary systems were calculated within 10% of error compared to experimental data.