CAREER: Molecular modeling of solidification of nanoconfined ionic liquids

离子液体（IL）在模板纳米多孔材料（例如，MWCNT、TMS和AAM）是合成光学活性（例如，荧光）和基于离子液体（IL）的磁性纳米材料。这些离子液体基纳米材料在光电子学、光化学、分离、分析化学和生物医学等领域具有潜在的应用前景。因此，在有限空间中确定IL基纳米材料的纳米结构对于理解这些材料的（纳米）结构-性质关系以合理设计和使用是重要的。PI建议进行基本的分子水平的研究，以了解在纳米孔中限制的离子液体的行为。拟议的工作将包括不同模板材料（碳纳米管，介孔二氧化硅，狭缝石墨纳米孔等）内的代表性离子液体的分子动力学（MD）模拟，和被限制的离子液体的纳米结构将其特征在于顺序参数（OP），这将使PI检测纳米尺寸的区域中的晶体顺序。纳入实验性合作加强了这一建议的方法。这项工作提出了理解的一个重要方面的行为的离子液体在固相中，当被限制在纳米孔，通过在基本水平上看纳米级的性能。更好地理解离子液体在纳米尺寸限制中的相将有助于推进这种材料在光电子学、光电子学、分离、传感、分析和生物医学应用中的潜在应用。离子液体也被认为是开发二氧化碳封存系统的潜在候选者。

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.