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Citation: Xie Gang, Qiu Zhuxian. MONTE CARLO SIMULATION OF THE STRUCTURE OF CRYOLITE-ALUMINA MELT[J]. Chinese Journal of Applied Chemistry, ;1990, 7(3): 39-42. shu

MONTE CARLO SIMULATION OF THE STRUCTURE OF CRYOLITE-ALUMINA MELT

Xie Gang ,
Qiu Zhuxian

1.
Northeast University of Technology, Shenyang 110006

Received Date: 11 April 1989
Available Online: 7 November 1989
Fund Project:

A structure model of cryolite-alumina melt was calculated with Monte Carlo methode computer simulation. The local structure and radial distribution functions of the molten salt were computed at 1283 K. In the melt, Al³⁺ tended to have preferential even coordination number 3,1 with F^-. It has been found that there exist complex ions such as AlF^4-,AlOF₃^2-, AlOF₂^-, AlF₅^2-, AlF₃. There also exist oxygenbridge[AlF₃-O-AlF₃]^2- and flo-urien bridge[F₃Al-F-AlF₃]^- ionic clusters due to mutual reactions between various species in the molten cryolite-alumina.
- cryolite-alumina,
- Monte Carlo simulation,
- radial distribution function,
- potential energy distribution
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