Chinese Journal of Applied Chemistry ›› 1990, Vol. 0 ›› Issue (3): 39-42.

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MONTE CARLO SIMULATION OF THE STRUCTURE OF CRYOLITE-ALUMINA MELT

Xie Gang, Qiu Zhuxian   

  1. Northeast University of Technology, Shenyang 110006
  • Received:1989-04-11 Revised:1989-07-11 Published:1990-06-10 Online:1990-06-10

Abstract: A structure model of cryolite-alumina melt was calculated with Monte Carlo methodecomputer simulation. The local structure and radial distribution functions of the molten saltwere computed at 1283 K. In the melt, Al3+ tended to have preferential even coordinationnumber 3,1 with F-. It has been found that there exist complex ions such as AlF4-,AlOF32-, AlOF2-, AlF52-, AlF3. There also exist oxygenbridge[AlF3-O-AlF3]2- and flo-urien bridge [F3Al-F-AlF3]- ionic clusters due to mutual reactions between various speciesin the molten cryolite-alumina.

Key words: cryolite-alumina, Monte Carlo simulation, radial distribution function, potential energy distribution