Semi-empirical methods to predict the physical properties of ionic liquids: An overview of recent developments

TY - JOUR

T1 - Semi-empirical methods to predict the physical properties of ionic liquids: An overview of recent developments

AU - Krossing, Ingo

AU - Slattery, John M.

PY - 2006

Y1 - 2006

N2 - The field of ionic liquids (ILs) has shown rapid growth in recent years. Much of this work has involved the synthesis of new ILs and their application in an ever-increasing number of areas. In contrast, there have been relatively few studies that investigate and attempt to predict the fundamental physical properties of ILs, which are extremely important for their applications, The quantitative prediction of the physical properties of unknown salts remains an important goal in IL research. This will allow the design of new ILs with specific properties tailored for particular applications, without the need for time-consuming trial and error syntheses. Recently, several studies have shown that it is possible to make predictions of the physical properties of ILs e.g. melting points, conductivities, viscosities, densities, surface tensions and refractive indices. This paper gives an overview of these semi-empirical methods and makes some comparisons regarding the accuracy of their predictions and their applicability to predicting the properties of unknown salts.

AB - The field of ionic liquids (ILs) has shown rapid growth in recent years. Much of this work has involved the synthesis of new ILs and their application in an ever-increasing number of areas. In contrast, there have been relatively few studies that investigate and attempt to predict the fundamental physical properties of ILs, which are extremely important for their applications, The quantitative prediction of the physical properties of unknown salts remains an important goal in IL research. This will allow the design of new ILs with specific properties tailored for particular applications, without the need for time-consuming trial and error syntheses. Recently, several studies have shown that it is possible to make predictions of the physical properties of ILs e.g. melting points, conductivities, viscosities, densities, surface tensions and refractive indices. This paper gives an overview of these semi-empirical methods and makes some comparisons regarding the accuracy of their predictions and their applicability to predicting the properties of unknown salts.

KW - ionic liquids

KW - physical properties

KW - quantitative predictions

KW - molecular volumes

KW - volume-based thermodynamics

KW - MOLECULAR-DYNAMICS

KW - SURFACE-TENSION

KW - MELTING-POINTS

KW - 1-ETHYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE

KW - TRANSPORT-PROPERTIES

KW - GAS-CHROMATOGRAPHY

KW - SOLAR-CELLS

KW - FORCE-FIELD

KW - PURE THEORY

KW - HOLE THEORY

U2 - 10.1524/zpch.2006.220.10.1343

DO - 10.1524/zpch.2006.220.10.1343

M3 - Article

SN - 2196-7156

VL - 220

SP - 1343

EP - 1359

JO - Zeitschrift für Physikalische Chemie: International journal of research in physical chemistry and chemical physics

JF - Zeitschrift für Physikalische Chemie: International journal of research in physical chemistry and chemical physics

IS - 10-11

ER -