A Classical Density Functional Theory of Ionic Liquids

被引：66

作者：

Forsman, Jan ^{[1
]}

Woodward, Clifford E. ^{[2
]}

Trulsson, Martin ^{[1
]}

机构：

[1] Chem Ctr Lund, S-22100 Lund, Sweden

[2] Univ New S Wales, Univ Coll, Sch Phys Environm & Phys Sci, Adfa Canberra, ACT 2600, Australia

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2011年 / 115卷 / 16期

基金：

瑞典研究理事会;

关键词：

GENERALIZED VANDERWAALS THEORY; ELECTRICAL DOUBLE-LAYER; DIFFERENTIAL CAPACITANCE; POLYMER-SOLUTIONS; MODEL; MIXTURES; SIZE;

D O I：

10.1021/jp111747w

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 present a simple classical density functional approach to the study of simple models of room temperature ionic liquids. Dispersion attractions as well as ion correlation effects and excluded volume packing are taken into account. The oligomeric structure, common to many ionic liquid molecules, is handled by a polymer density functional treatment. The theory is evaluated by comparisons with simulations, with an emphasis on the differential capacitance, an experimentally measurable quantity of significant practical interest.

引用

页码：4606 / 4612

页数：7

共 50 条

[1] A classical density functional theory for interfacial layering of ionic liquids
Wu, Jianzhong
Jiang, Tao
Jiang, De-en
Jin, Zhehui
Henderson, Douglas
[J]. SOFT MATTER, 2011, 7 (23) : 11222 - 11231
[2] A classical density functional theory for the asymmetric restricted primitive model of ionic liquids
Lu, Hongduo
Nordholm, Sture
Woodward, Clifford E.
Forsman, Jan
[J]. JOURNAL OF CHEMICAL PHYSICS, 2018, 148 (19):
[3] Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids
Turesson, Martin
Szparaga, Ryan
Ma, Ke
Woodward, Clifford E.
Forsman, Jan
[J]. SOFT MATTER, 2014, 10 (18) : 3229 - 3237
[4] A Classical Density Functional Study of Clustering in Ionic Liquids at Electrified Interfaces
Ma, Ke
Forsman, Jan
Woodward, Clifford E.
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 121 (03): : 1742 - 1751
[5] Markovian approximation and dynamic density functional theory for classical dense liquids
Munakata, T
[J]. PHYSICAL REVIEW E, 2003, 67 (02):
[6] MODIFIED WEIGHTED-DENSITY-FUNCTIONAL THEORY OF NONUNIFORM CLASSICAL LIQUIDS
DENTON, AR
ASHCROFT, NW
[J]. PHYSICAL REVIEW A, 1989, 39 (09): : 4701 - 4708
[7] Density Functional Theory Descriptors for Ionic Liquids and the Introduction of a Coulomb Correction
Philippi, Frederik
Quinten, Anna
Rauber, Daniel
Springborg, Michael
Hempelmann, Rolf
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2019, 123 (19): : 4188 - 4200
[8] Mechanistic study on the cellulose dissolution in ionic liquids by density functional theory
Yao, Yingying
Li, Yao
Liu, Xiaomin
Zhang, Xiaochun
Wang, Jianji
Yao, Xiaoqian
Zhang, Suojiang
[J]. CHINESE JOURNAL OF CHEMICAL ENGINEERING, 2015, 23 (11) : 1894 - 1906
[9] MODIFIED WEIGHTED-DENSITY-FUNCTIONAL THEORY OF NONUNIFORM CLASSICAL LIQUIDS - REPLY
DENTON, AR
ASHCROFT, NW
[J]. PHYSICAL REVIEW A, 1990, 41 (04): : 2224 - 2226
[10] The sound of a different bell: Density functional theory as a tool for the study of classical liquids
Franchin, M.
Smargiassi, E.
[J]. Advances in Computational Methods in Sciences and Engineering 2005, Vols 4 A & 4 B, 2005, 4A-4B : 195 - 197

← 1 2 3 4 5 →