Applicability of Molecular Dynamics to Analyses of Refining Slags.

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概要

• 論文の詳細を見る

• By the use of molecular dynamics simulation (MD), varieties of properties including structural, transport, optical and thermodynamic properties can be calculated. Since this feature is very attractive to the analyses of refining slags, its applicability was studied. CaO-SiO2 melts with CaO contents ranging from 40 to 60 at% were simulated at 1873 K. The calculated pair distribution functions and general tendency of silicon ion fractions with various number of non-bridging oxygen ions agreed well with experiments reported elsewhere. The calculated diffusion coefficient of every ion as a function of CaO content was also in good agreement with the measured values. These demonstrate the promising applicability of MD to slag analyses.The melt of 45at%CaO-45at%SiO2-10at%CaF2 was also simulated by MD to study the effects of fluorine addition to silicate melt. The hypothesis of the existence of di-fluorine ions in some thermodynamic modeling of slags was not verified due to the lack of appropriateness of the interatomic potentials used in this study.

• The Iron and Steel Institute of Japanの論文

著者

• Nogami Atsushi

  Advanced Materials and Technology Research Laboratories, Nippon Steel Corporation

• Matsumiya Tooru

  Advanced Materials and Technology Research Laboratories, Nippon Steel Corporation

• Fukuda Yuka

  Science and Engineering Systems Department, Nippon Steel Information and Communication Systems Inc.

関連論文

• Applicability of Molecular Dynamics to Analyses of Refining Slags.

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