CICECO, Departamento de Química, Universidade de Aveiro, 3810-193 Aveiro, Portugal.
Ionic liquids (ILs) are a new generation of molten salts possessing unique physical and chemical properties, which have gained attention from the academic and industries researchers. The design of new products and processes requires the knowledge of transport and thermophysical properties, yet, due to the large number of potential ILs, their characterization by experimental means alone is not feasible. Computer simulations are being used with success for the prediction of structures and properties of many different molecular systems. Among different computational approaches, molecular dynamics simulation (MD) has proved to be capable of providing a good understanding at the molecular level of how the structure and properties of ILs are related.
This work reviews the literature and presents an outlook of methodologies applied to predict properties of neat ILs, namely, density, viscosity, diffusivity, melting point, enthalpy of vaporization and surface tension. It has been shown that MD simulations are able to reproduce properties of ILs with good enough accuracy for design purposes. However, lack of force field parameters for several different combinations of ILs and lack of accurate experimental data for some properties of ILs, crucial to calibrate the computational procedures, are some problems that still need to be addressed for a better characterization of the chemical and physical properties of ILs by computer simulation.