CAREER: Molecular modeling of solidification of nanoconfined ionic liquids

离子液体(ILS)在模板纳米孔材料(如MWCNTs、TM和AAM)中的固化是基于离子液体(ILS)合成光学活性(如荧光)和磁性纳米材料的一个步骤。这些基于IL的纳米材料在光电子学、光伏、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，确定受限空间中IL基纳米材料的纳米结构对于了解这些材料的(纳米)结构-性能关系，从而合理地设计和使用这些材料具有重要意义。PI建议进行基础分子水平的研究，以了解限制在纳米孔中的ILS的行为。拟议的工作将包括对不同模板材料(碳纳米管、介孔二氧化硅、狭缝石墨纳米孔等)中具有代表性的离子液体的分子动力学(MD)模拟，并将利用有序参数(OPS)来表征受限离子液体的纳米结构，这将使PI能够检测纳米尺寸区域的晶体有序。纳入试验性协作加强了这一提议方法。这项工作建议通过在基本水平上观察纳米尺度的属性来理解ILS在固相中的行为的一个重要方面，当被限制在纳米孔中时。更好地了解离子液体在纳米尺度限制中的物相，将有助于推动这种材料在光电子学、光伏、分离、传感、分析和生物医学等领域的潜在应用。ILS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.