Molecular dynamics determination of liquid-vapor coexistence in molten alkali halides

被引：6

作者：

Abramo, Maria C. ^{[1
]}

Costa, Dino ^{[1
]}

Malescio, Gianpietro ^{[1
]}

Munao, Gianmarco ^{[2
]}

Pellicane, Giuseppe ^{[3
]}

Prestipino, Santi ^{[1
]}

Caccamo, Carlo ^{[1
]}

机构：

[1] Univ Messina, Dipartimento Sci Matemat & Informat Sci Fis & Sci, Viale F Stagno dAlcontres 31, I-98166 Messina, Italy

[2] Univ Salerno, Dipartimento Chim & Biol Adolfo Zambelli, Via Giovanni Paolo 2 132, I-84084 Salerno, Italy

[3] Univ Kwazulu Natal, Sch Chem & Phys, Private Bag X01, ZA-3209 Pietermaritzburg, South Africa

来源：

PHYSICAL REVIEW E | 2018年 / 98卷 / 01期

关键词：

MONTE-CARLO COMPUTATION; SALT REACTOR; STRUCTURAL-PROPERTIES; 1ST-PRINCIPLES; CHLORIDE; FLUIDS; NACL;

D O I：

10.1103/PhysRevE.98.010103

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

We show by extensive molecular dynamics simulations that accurate predictions of liquid-vapor coexistence in molten alkali halides can be achieved in terms of a rigid ion potential description in which temperature-dependent ionic diameters are employed. The new ionic sizes result from the fitting of the experimental isothermal compressibilities, a condition whose physical implications and consequences are illustrated. The same diameters also allow us to formulate confident predictions for the compressibilities of salts in cases where the experimental data are lacking. The extension of the present approach to molten alkali-halide mixtures and to other classes of molten salts is discussed.

引用

页数：5

共 31 条

[1] IONIC-RADII AND DIFFRACTION PATTERNS OF MOLTEN ALKALI-HALIDES [J].