CAREER: Molecular modeling of solidification of nanoconfined ionic liquids

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Solidification of ionic liquids (ILs) inside templating nanoporous materials (e.g., MWCNTs, TMSs and AAMs) is one step in the synthesis of optically-active (e.g., fluorescent) and magnetic nanomaterials based on ionic liquids (ILs). These IL-based nanomaterials have potential applications in fields as diverse as optoelectronics, photovoltaics, separations, analytical chemistry and biomedicine. Therefore, determining the nanostructure of IL-based nanomaterials in confined spaces is important for understanding the (nano)structure-property relationships of these materials for their rational design and use. The PI proposes to conduct fundamental molecular level investigations to understand the behavior of ILs confined in nanopores. The proposed work will include molecular dynamics (MD) simulations of representative ILs inside different templating materials (carbon nanotubes, mesoporous silicas, slit graphitic nanopores, etc), and the nanostructure of the confined ILs will be characterized by order parameters (OPs) that will enable the PI to detect crystalline order in nm-sized regions. The inclusion of an experimental collaboration strengthens this proposals approach. The work proposes to understand an important aspect of the behavior of ILs in the solid phase, when confined in nanopores, by looking at nanoscale properties on a fundamental level. A better understanding of the phases of ILs in nano-sized confinement will help advance the potential application of this material for optoelectronics, photovoltaics, separations, sensing, analytical and biomedical applications. ILs have also been considered potential candidates for developing systems for CO2 sequestration.