COMPUTERIZED SIMULATION OF THE STRUCTURE OF CRYOLITE-ALUMINA MELTS

被引：1

作者：

Xu Chi ^{[1
]}

Chen Nainyi ^{[1
]}

Jiang Naixiong ^{[2
]}

Ni Suwen ^{[2
]}

机构：

[1] Acad Sinica, Shanghai Inst Met, Shanghai, Peoples R China

[2] Shanghai Inst Computat Technol, Shanghai, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 1987年 / 3卷 / 01期

关键词：

D O I：

10.3866/PKU.WHXB19870110

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structure of cryolite-alumina melt has been simulated by Monte Carlo method. It has been found that there exists poly-nuclear ionic clusters with oxygen-bridge or fluorine-bridge, such as F3Al-O-AlF3, F(3)lA(sic)AlF3, etc, as well as mono-nuclear ionic clusters such as AlF52-, AlOF32-, etc. The melt contains also loose ionic clusters of xNa(+)center dot yF(-). The existence of AlO2- or AlO33- has been disproved by computerized simulation.

引用

页码：55 / 59

页数：5

共 7 条

[1]

BERCE BJ, 1977, STAT MECH A

[2] INVESTIGATION OF TRANSPORT PHENOMENA IN THE CRYOLITE-ALUMINA SYSTEM BY MEANS OF RADIOACTIVE TRACERS [J].

FRANK, WB ;

FOSTER, LM .

JOURNAL OF PHYSICAL CHEMISTRY, 1957, 61 (11) :1531-1536

[3]

Inman D., 1981, IONIC LIQUIDS

[4] EQUATION OF STATE CALCULATIONS BY FAST COMPUTING MACHINES [J].

METROPOLIS, N ;

ROSENBLUTH, AW ;

ROSENBLUTH, MN ;

TELLER, AH ;

TELLER, E .

JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (06) :1087-1092

[5]

RARKJE SK, 1974, J PHYS CHEM-US, V78, P1499

[6]

TOSI MP, 1964, SOLID STATE PHYS, V16, P1

[7] THERMODYNAMIC AND STRUCTURAL PROPERTIES OF LIQUID IONIC SALTS OBTAINED BY MONTE CARLO COMPUTATION .1. POTASSIUM CHLORIDE [J].

WOODCOCK, LV ;

SINGER, K .

TRANSACTIONS OF THE FARADAY SOCIETY, 1971, 67 (577) :12-&

← 1 →