Liquid Structures and Ion Dynamics of Ionic Liquids viewed from Intermolecular Interactions

被引：4

作者：

Tsuzuki, Seiji ^{[1
]}

Shinoda, Wataru ^{[2
]}

机构：

[1] Yokohama Natl Univ, Inst Adv Sci, Adv Chem Energy Res Ctr ACERC, 79-5 Tokiwadai,Hodogaya Ku, Yokohama 2408501, Japan

[2] Okayama Univ, Res Inst Interdisciplinary Sci, 3-1-1 Tsushima Naka,Kita Ku, Okayama 7008530, Japan

来源：

CHEMICAL RECORD | 2023年 / 23卷 / 08期

基金：

日本科学技术振兴机构;

关键词：

Ab initio calculations; Molecular dynamics; Noncovalent interactions; Liquid structure; Transport properties; PHYSICOCHEMICAL PROPERTIES; QUANTITATIVE PREDICTION; PHYSICAL-PROPERTIES; TEMPERATURE; DIFFUSION; CHALLENGES; STABILITY; VISCOSITY; CATION; CHAIN;

D O I：

10.1002/tcr.202200272

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The elucidation of the factors determining liquid structures and transport properties of ionic liquids is important for the design and development of ionic liquid electrolytes. This personal account introduces the importance of computational methods for studying ionic liquids. Molecular dynamics simulations provide detailed information on liquid structures of ionic liquid such as the structures of solvated cation complexes in equimolar mixtures of glymes and Li[TFSA] and the effects of the charges of electrode on liquid structure near the electrode. Ab initio calculations reveal that the magnitude of the attraction between ions and conformational flexibility ions play important roles in determining transport properties of ionic liquids. First principle molecular dynamics simulations elucidate why solvated cation complex is stable in the equimolar mixtures, although the Li+-[TFSA](-) interaction is greater than Li+-glyme interaction.

引用

页数：11

共 29 条

[1] Ionic Liquids: Past, present and future [J].

Angell, C. Austen ;

Ansari, Younes ;

Zhao, Zuofeng .

FARADAY DISCUSSIONS, 2012, 154 :9-27

[2]

Armand M, 2009, NAT MATER, V8, P621, DOI [10.1038/NMAT2448, 10.1038/nmat2448]

[3] Efficient Parametrization of Force Field for the Quantitative Prediction of the Physical Properties of Ionic Liquid Electrolytes [J].

Avula, Nikhil V. S. ;

Karmakar, Anwesa ;

Kumar, Rahul ;

Balasubramanian, Sundaram .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (07) :4274-4290

[4] Structure and dynamics of N-methyl-N-propylpyrrolidinium bis(trifluoromethanesulfonyl)imide ionic liquid from molecular dynamics simulations [J].

Borodin, Oleg ;

Smith, Grant D. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (23) :11481-11490

[5] State of the art and challenges of the ab initio theory of intermolecular interactions [J].

Chalasinski, G ;

Szczesniak, MM .

CHEMICAL REVIEWS, 2000, 100 (11) :4227-4252

[6] HYDROGEN-BONDING IN IMIDAZOLIUM SALTS AND ITS IMPLICATIONS FOR AMBIENT-TEMPERATURE HALOGENOALUMINATE(III) IONIC LIQUIDS [J].

ELAIWI, A ;

HITCHCOCK, PB ;

SEDDON, KR ;

SRINIVASAN, N ;

TAN, YM ;

WELTON, T ;

ZORA, JA .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1995, (21) :3467-3472

[7] Ionic liquids as electrolytes [J].

Galinski, Maciej ;

Lewandowski, Andrzej ;

Stepniak, Izabela .

ELECTROCHIMICA ACTA, 2006, 51 (26) :5567-5580

[8] Structure of molten 1,3-dimethylimidazolium chloride using neutron diffraction [J].

Hardacre, C ;

Holbrey, JD ;

McMath, SEJ ;

Bowron, DT ;

Soper, AK .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (01) :273-278

[9] Why does a reduction in hydrogen bonding lead to an increase in viscosity for the 1-butyl-2,3-dimethyl-imidazolium-based ionic liquids? [J].

Hunt, Patricia A. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2007, 111 (18) :4844-4853

[10] Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field [J].

Mondal, Anirban ;

Balasubramanian, Sundaram .

JOURNAL OF PHYSICAL CHEMISTRY B, 2014, 118 (12) :3409-3422

← 1 2 3 →