Multiscale modelling of ionic liquids and poly(ionic liquid)s
Abstract
Ionic liquids (ILs) have been widely used as CO2 absorbents and electrolytes in electrochemical devices. The functional performance of ILs and IL-derived poly(ionic liquid)s in these applications is essentially determined by microstructural and dynamical properties of ionic species in local ionic environments, which are highly heterogeneous and are intrinsically correlated with delicate interactions among ionic species, solid surfaces, and potential impurities in bulk liquids and in confined environments. A thorough understanding of microstructural and dynamical heterogeneities in ILs is pivotal for designing and synthesizing appropriate ionic species before advancing their performance in specific applications. In this project, a multiscale modelling protocol will be proposed and hierarchical ionic models will be constructed for representative triazolium families. Extensive multiscale modelling simulations will be performed on representative simple ILs and poly IL materials in bulk regions and in confined environments.
