CAREER: Molecular modeling of solidification of nanoconfined ionic liquids

离子液体（ILs）在模板纳米多孔材料（如MWCNTs、tms和AAMs）内的固化是基于离子液体（ILs）合成光活性（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、光伏学、分离学、分析化学和生物医学等领域具有潜在的应用前景。因此，确定密闭空间中il基纳米材料的纳米结构，对于理解这些材料的（纳米）结构-性能关系，合理设计和使用具有重要意义。PI建议进行基本分子水平的研究，以了解在纳米孔中限制的il的行为。这项工作将包括在不同模板材料（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ILs的分子动力学（MD）模拟，并将通过有序参数（OPs）来表征受限ILs的纳米结构，这将使PI能够检测纳米尺寸区域的晶体秩序。包括一个实验性合作加强了这一建议的方法。这项工作提出了通过在基本水平上观察纳米尺度的性质来理解il在固相中被限制在纳米孔中时行为的一个重要方面。更好地了解纳米尺寸约束下il的相将有助于推进该材料在光电子、光伏、分离、传感、分析和生物医学应用方面的潜在应用。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.