Prediction of Ionic Liquids Properties through Molecular Dynamics Simulations


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. - See more at:


Batista, MLS; Coutinho, JAP; Gomes JRB

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