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- W3181442499 abstract "Molecular dynamics simulations were adopted to characterize the structural and transport properties of the FeO-TiO2-SiO2 system. The bond lengths of Si-O and Ti-O remain unchanged respectively at 1.62 Å, and 1.94, as the FeO content increases from 4% to 36%. Most Ti-O-Ti bond angles remained unchanged at 100.00°, while a small proportion of Ti-O-Ti bond angles increased from 126.67° to 131.64°, as FeO content increased from 4% to 36%. The proportion of Ti-O-Ti oxygen connection decreased from 71.82% to 50.87% while the proportion of the Fe-O-Ti oxygen connection increased from 1.74% to 17.64%, as the FeO content increased from 4% to 36%. The self-diffusion coefficients of ions increased in the order: Fe2+ > Ti4+ > O2- > Si4+ and the viscosity of the system decreased from 0.1231 Pa•s to 0.0478 Pa•s, as the FeO content increased from 4% to 36%." @default.
- W3181442499 created "2021-07-19" @default.
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- W3181442499 date "2021-11-01" @default.
- W3181442499 modified "2023-10-17" @default.
- W3181442499 title "Structural and transport properties of FeO-TiO2-SiO2 systems: Insights from molecular dynamics simulations" @default.
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- W3181442499 doi "https://doi.org/10.1016/j.jnoncrysol.2021.121049" @default.
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