Molecular Modeling of Nano-Structured Ionic Liquid Crystal:Structural and Water Adsorption Properties

摘要

Ionic liquids given by long alkyl chains form nano-structured liquid crystals,and the selforganizednanopores with ionic moieties can transport water and small ionic molecules1.These functional ionic liquid crystals have attracted much attractions for the application ofwater desalination process.2 From the perspective of material design on the atomistic scale,molecular dynamics (MD) simulation would be a powerful tool to give molecular insights inwater-transporting nanopores.However,there is no report for any MD simulations offunctional ionic liquid crystals,and moreover,generalized molecular models are also stillunclear for most of liquid-crystal materials.