A RISM approach to the liquid structure and solvation properties of ionic liquids

被引：36

作者：

Bruzzone, Samantha

Malvaldi, Marco

Chiappe, Cinzia

机构：

[1] Univ Pisa, Dipartimento Chim Bioorgan & Biofarm, Pisa, Italy

[2] Univ Pisa, Dipartimento Chim & Chim Ind, Pisa, Italy

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2007年 / 9卷 / 41期

关键词：

D O I：

10.1039/b708530c

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 test for the first time the performance of the reference interaction site model (RISM) to predict the liquid structure and solvation of room-temperature ionic liquids (RTILs) represented with different degrees of accuracy. The model gives satisfactory results, proposing itself as a possible method to explore and to describe at a chemically realistic level the solvation shell in ionic liquids, which is believed to play a fundamental role in the static electronic and vibrational properties of these systems.

引用

收藏

页码：5576 / 5581

页数：6

相关论文

共 29 条

[1] OPTIMIZED CLUSTER EXPANSIONS FOR CLASSICAL FLUIDS .1. GENERAL THEORY AND VARIATIONAL FORMULATION OF MEAN SPHERICAL MODEL AND HARD-SPHERE PERCUS-YEVICK EQUATIONS [J].

ANDERSEN, HC ;

CHANDLER, D .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (05) :1918-+

[2] Computing the NMR spectrum of a bulk ionic liquid phase by QM/MM methods [J].

Bagno, Alessandro ;

D'Amico, Fabio ;

Saielli, Giacomo .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (46) :23004-23006

[3] Intermolecular structure and dynamics in an ionic liquid: A Car-Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride [J].

Bhargava, BL ;

Balasubramanian, S .

CHEMICAL PHYSICS LETTERS, 2006, 417 (4-6) :486-491

[4] Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride [J].

Bühl, M ;

Chaumont, A ;

Schurhammer, R ;

Wipff, G .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (39) :18591-18599

[5] A quasilinear RISM approach for the computation of solvation free energy of ionic species [J].

Chuev, GN ;

Chiodo, S ;

Erofeeva, SE ;

Fedorov, MV ;

Russo, N ;

Sicilia, E .

CHEMICAL PHYSICS LETTERS, 2006, 418 (4-6) :485-489

[6] Ab initio molecular dynamics simulation of a room temperature ionic liquid [J].

Del Pópolo, MG ;

Lynden-Bell, RM ;

Kohanoff, J .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (12) :5895-5902

[7] Ionic liquids for electrochemical devices [J].

Hagiwara, Rika ;

Lee, Je Seung .

ELECTROCHEMISTRY, 2007, 75 (01) :23-34

[8] A simulation study of water-dialkylimidazolium ionic liquid mixtures [J].

Hanke, CG ;

Lynden-Bell, RM .

JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (39) :10873-10878

[9] Intermolecular potentials for simulations of liquid imidazolium salts [J].

Hanke, CG ;

Price, SL ;

Lynden-Bell, RM .

MOLECULAR PHYSICS, 2001, 99 (10) :801-809

[10]

JIANG W, 2005, J AM CHEM SOC, V127, P12192