Multi-scale modeling of structure, dynamic and thermodynamic properties of imidazolium-based ionic liquids: Ab initio DFT calculations, molecular simulation and equation of state predictions

11 pags., 8 figs., 5 tabs., 1 app. -- Dossier: International Conference - Thermodynamics 2007Ionic liquids have received considerable attention by the chemical industry in recent years, mostly towards the development of environmentally benign processes. In this work, microscopic structure, dynamic and thermodynamic properties of imidazolium-based ionic liquids are calculated using theoretical models that cover a wide range of length and time scales, from ab initio density functional theory (DFT) calculations to atomistic molecular simulation and finally to a macroscopic equation of state based on perturbation theory. Different ionic liquids and polar solvents are examined and calculations are performed over a wide range of conditions. Model calculations are compared against literature experimental data. In all cases, the agreement between experiment and calculations/theory is very good. Thus, it is verified that carefully selected models can be used for reliable estimation of properties, even in the absence of experimental measurements. Copyright © 2008, Institut français du pétrole.Financial support provided by INTAS through Research Project No. 05-1000008-8020 on Development of Sustainable Industrial Processes: Experimental, Theoretical and Computational Investigation of Thermodynamic Properties and Phase Equilibria of Ionic Liquid Mixtures is gratefully acknowledged. Javier Ramos thanks CSIC for financial support through an I3P tenure track position. The authors also acknowledge Centro Técnico de Informática (CTI-CSIC) and Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas (CIEMAT) both in Madrid, Spain for the use of their computational resources for DFT and MD calculations