Surface Tension of Simple Molten Salts: Insight from a Charged Hard Sphere Model

被引:0
|
作者
Xiao, Tiejun [1 ]
Zhou, Yun [1 ]
Jiang, Huijun [2 ,3 ]
机构
[1] Guizhou Educ Univ, Guizhou Synerget Innovat Ctr Sci Big Data Adv Mfg, Guizhou Prov Key Lab Computat Nanomat Sci, Guiyang 550018, Peoples R China
[2] Univ Sci & Technol China, Key Lab Precis & Intelligent Chem, Hefei 230026, Anhui, Peoples R China
[3] Univ Sci & Technol China, Hefei Natl Res Ctr Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 2024年 / 128卷 / 32期
基金
中国国家自然科学基金;
关键词
LIQUID-VAPOR INTERFACE; MOLECULAR-DYNAMICS SIMULATIONS; DENSITY-FUNCTIONAL THEORY; ALKALI-METAL HALIDES; CORRESPONDING-STATES; IONIC LIQUIDS; COMPRESSIBILITY; PREDICTION; EQUATION; PRODUCT;
D O I
10.1021/acs.jpcb.4c03118
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
Surface tension of molten salts is rooted in many important phenomena in physical chemistry. We develop an analytical theory for the surface tension of molten salts, where the molten salt is described by a restricted primitive model electrolyte consisting of charged hard spheres, and surface tension is related to the formation of a cavity in the electrolyte. The integral equation theory is applied to the restricted primitive model electrolyte to derive an analytical formula of the cavity formation energy. The scaling relation of the cavity formation energy is further combined with morphological thermodynamics theory to determine the formula for surface tension. According to our formula, surface tension consists of a positive hard sphere contribution and a negative electrostatic contribution. Using the molar mass, interionic distance, density, and temperature as the input, our theory leads to a good prediction of surface tension of more than 16 molten salts at their melting point without introducing any adjustable parameters.
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页码:7882 / 7887
页数:6
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