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

摘要

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-Ionic 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.