Classical density functional theory reveals coexisting short-range structural decay and long-range force decay in ionic liquids

被引：14

作者：

Ma, Ke ^{[1
]}

Lian, Cheng ^{[2
,3
]}

Woodward, Clifford E. ^{[4
]}

Qin, Boyu ^{[5
,6
]}

机构：

[1] Tianjin Univ Technol, Sch Mat Sci & Engn, Tianjin Key Lab Photoelect Mat & Devices, Tianjin 300384, Peoples R China

[2] East China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China

[3] East China Univ Sci & Technol, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China

[4] Univ New South Wales Canberra, Australian Def Force Acad, Sch Phys Environm & Math Sci, Canberra, ACT 2600, Australia

[5] Xi An Jiao Tong Univ, State Key Lab Elect Insulat & Power Equipment, Xian, Peoples R China

[6] Xi An Jiao Tong Univ, Sch Elect Engn, Xian, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2020年 / 739卷

基金：

中国国家自然科学基金;

关键词：

HYPERNETTED-CHAIN APPROXIMATION; ELECTRICAL DOUBLE-LAYER; ELECTROLYTES; IMPEDANCE; MIXTURES;

D O I：

10.1016/j.cplett.2019.137001

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：

We look into the electrostatic screening in ionic liquids through the calculations of structural profiles and surface forces inside the slit system with varying width. The strong ion-ion correlation is modeled with ion pair association using reaction-based classical density functional theory. The equilibrium densities and ion pair fraction are solved iteratively. For pure ionic liquids, the oscillation of charge density is damped over relatively short range while surface force decays exponentially in the long range. Pair fraction approaches the bulk value asymptotically with growing slit width. Different components of surface force are identified according to various types of interactions.

引用

页数：7

共 36 条

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