Liquid-phase structure of dialkylimidazolium ionic liquids from computer Simulations

被引：26

作者：

de Andrade, Jones ^{[1
]}

Boes, Elvis S. ^{[1
]}

Stassen, Hubert ^{[1
]}

机构：

[1] Univ Fed Rio Grande do Sul, Grp Quim Teor, Inst Quim, BR-91540000 Porto Alegre, RS, Brazil

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2008年 / 112卷 / 30期

关键词：

D O I：

10.1021/jp801445j

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 detailed computational study of the structure of ionic liquids based on the imidazolium cation. Both imidazolium-ring stacking and hydrogen bonding behavior are investigated from radial and spatial orientational distribution functions, as well as orientational correlation functions. The alkyl chain size and anion effect on the liquid structure are provided and discussed. Our results support models for liquid organization comparable to those formulated on the basis of experimental observations.

引用

页码：8966 / 8974

页数：9

共 64 条

[41] M.DynaMix -: a scalable portable parallel MD simulation package for arbitrary molecular mixtures [J].

Lyubartsev, AP ;

Laaksonen, A .

COMPUTER PHYSICS COMMUNICATIONS, 2000, 128 (03) :565-589

[42] Ab initio bonding, molecular structure, and quadrupole coupling constants of aluminum chlorides [J].

Mains, GJ ;

Nantsis, EA ;

Carper, WR .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (17) :4371-4378

[43] Gas phase model of an ionic liquid:: semi-empirical and ab initio bonding and molecular structure [J].

Meng, Z ;

Dölle, A ;

Carper, WR .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 585 :119-128

[44] A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE [J].

NOSE, S .

MOLECULAR PHYSICS, 1984, 52 (02) :255-268

[45]

ROGERS RD, 2005, ACS S SERIES, V901

[46] Molecular dynamics simulation of hydrogen fluoride mixtures with 1-ethyl-3-methylimidazolium fluoride: A simple model for the study of structural features [J].

Salanne, M ;

Simon, C ;

Turq, P .

JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (08) :3504-3510

[47] Simulation studies of ionic liquids:: Orientational correlations and static dielectric properties [J].

Schroeder, C. ;

Rudas, T. ;

Steinhauser, O. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (24)

[48] Synthesis and physical-chemical properties of ionic liquids based on 1-n-butyl-3-methylimidazolium cation [J].

Suarez, PAZ ;

Einloft, S ;

Dullius, JEL ;

de Souza, RF ;

Dupont, J .

JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1998, 95 (07) :1626-1639

[49] Structure of 1-ethyl-3-methylimidazolium chloroaluminates:: Neutron diffraction measurements and ab initio calculations [J].

Takahashi, S ;

Suzuya, K ;

Kohara, S ;

Koura, N ;

Curtiss, LA ;

Saboungi, ML .

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 1999, 209 :209-221

[50] MOLECULAR-ORBITAL CALCULATIONS AND RAMAN MEASUREMENTS FOR 1-ETHYL-3-METHYLIMIDAZOLIUM CHLOROALUMINATES [J].

TAKAHASHI, S ;

CURTISS, LA ;

GOSZTOLA, D ;

KOURA, N ;

SABOUNGI, ML .

INORGANIC CHEMISTRY, 1995, 34 (11) :2990-2993

← 1 2 3 4 5 6 7 →