Deciphering and quantifying molecular interactions driving self-assembly and fibrillar growth in organogels

罗杰斯博士的研究项目的目的是开发一种基本的、自下而上的方法来实现分子凝胶的自组装，希望能回答这样一个问题：为什么一些简单的小分子会自组装成纳米组件，包括纤维、丝带和胶囊？研究了山梨醇衍生分子在不同溶剂中的纳米结构、微观结构和超分子结构之间的关系。目标是：1)哪些官能团增强了d -山梨醇衍生分子的自组装；2)分子间作用力如何驱动组装成不同的超分子结构（例如，纤维与带状）；3)分子结构和非共价相互作用的变化如何改变与凝胶形成相关的汉森空间区域。具体来说，罗杰斯博士将专注于从糖（即山梨醇）中提取的分子凝胶，其长期目标是通过纳米结构将食用油变成固体来减少加工食品中的反式脂肪。通过系统地评估数据，将解决以下问题：(1)哪些官能团增强自组装纤维网络（safin）中的自组装？(2)分子间的作用力如何驱动组装成不同的超分子结构（如纤维、带状等）？这些相关性将成为开发工具的基础，使科学界能够采用合理的设计来开发新的凝胶。这将是迄今为止关于溶剂和凝胶分子特性在自组装成分子凝胶中的作用的最全面和完整的研究！预测参数将被开发出来，以确定为什么一些小分子在特定溶剂中自组装成纤维，而另一些则不能，这些信息可能解释自然界中聚集过程的起源。拟议的研究是高度跨学科的，PI将对学生进行多学科培训。在NSERC DG中建立的先验工具将使发现能够形成分子凝胶的新小分子成为可能，这些小分子不仅可以构建食用油，还可以应用于光伏，光收集，控制药物释放和成核聚合物，所有这些目前都在研究中。

The aim of Dr. Rogers' research program is to develop a fundamental, bottom-up approach to self-assembly in molecular gels, in hopes of answering the question: why do some simple small molecules self-assemble into nano-assemblies, including fibers, ribbons and capsules? The relationships between the structures of sorbitol-derived molecules and their nanostructural, microstructural, and supramolecular architectures in various solvents will be investigated. The objectives are 1) what functional groups enhance self-assembly of the D-sorbitol derived molecules; 2) how intermolecular forces drive assembly into different supramolecular structures (e.g., fibers versus ribbons); and 3) how changes in molecular structure and non-covalent interactions alter the regions of Hansen space that correlates to the formation of gels. Specifically, Dr. Rogers will focus on molecular gels, derived from sugars (i.e., sorbitol), with the long-term goal to reduced trans fats in processed foods by nanostructuring edible oils into solids. By systematically evaluating the data, the following queries will be addressed: (1) What functional groups enhance self-assembly in self-assembled fibrillar networks (SAFiNs)?; and (2) How do intermolecular forces drive assembly into different supramolecular structures (e.g., fibers, ribbons, etc.)? These correlations will be a basis for developing tools allowing the scientific community to employ rational designs to develop new gelators. This will be the most comprehensive and complete study to date on the roles of solvent and gelator molecular characteristics on self-assembly into molecular gels! Predictive parameters will be developed to determine why some small molecules self-assemble into fibers in specific solvents and other do not, information that may explain the origins of aggregation processes in nature. The proposed research is highly interdisciplinary and the PI will utilize multidisciplinary training for the students. The a priori tools, established in this NSERC DG, will enable the discovery of new small molecules capable of forming molecular gels that can not only structure edible oils but also have applications in photovoltaics, light harvesting, controlled drug release, and nucleating polymers, all of which are currently being investigated.