DMREF: Collaborative Research: Interface-promoted Assembly and Disassembly Processes for Rapid Manufacture and Transport of Complex Hybrid Nanomaterials

非技术描述：无机纳米颗粒和有机聚合物在尺寸和形状可控的纳米封装中的紧密结合包括其生产过程中的许多挑战和获得独特材料性能的许多机会。有机聚合物通常被认为是塑料，它们具有物理和机械性能，使其能够起到共同的作用，例如弹性材料(衣服、帐篷、降落伞等)、安全壳(杯子、塑料袋等)和高科技需求，如光学材料(眼镜、OLED器件等)、工程材料(飞机部件、足球头盔等)等等。无机纳米颗粒通常是刚性的，通常具有磁性、光信号或催化反应的特性。该项目将开发计算方法，以指导快速发现和制造具有组成、结构、性能和功能复杂性的无机-有机纳米混杂对象(HION)的方法。技术说明：推动我们项目的主要假设是，聚合物、纳米颗粒和HIONS之间的相互对比作用，以及与多孔介质和其他设计界面中的表面和流场的对比作用，可以用来开发可扩展生产的方法。有机聚合物或无机颗粒的组装或它们的共同组装通常是在溶液状态或在本体中进行的。尽管模拟已经指导了聚合物和颗粒组装过程，但这项研究活动增加了流场和自适应分辨溶剂(S)模型中组装/拆卸的复杂性，并将阐明界面如何影响组装/拆卸。在实验上，在流动系统中的溶液-固体衬底界面或在溶剂-溶剂界面上的HION组装/拆卸代表了新的前沿。直到最近，结合离散的纳米尺度的表面异质性才被证明能够定量地预测颗粒在不利表面上的滞留，以及响应溶液离子强度和流体速度的扰动而释放的机制预测。最终，主要目标是能够进行高通量、可调的复杂HION的制造，展示不同技术应用的组成、结构、形态和性能。

NON-TECHNICAL DESCRIPTION: The intimate combination of inorganic nanoparticles and organic polymers within nanoscopic packages of controlled sizes and shapes includes many challenges with the processes for their production and many opportunities for unique materials properties. Organic polymers are typically considered as plastics and they have physical and mechanical properties that allow them to serve common roles, such as elastic materials (clothing, tents, parachutes, etc.), containment vessels (cups, plastic bags, etc.), and high technology needs, such as optical materials (eye glasses, OLED devices, etc.), engineering materials (airplane parts, football helmets, etc.), among many others. Inorganic nanoparticles are typically rigid and often possess characteristics of magnetism, optical signaling or catalytic reactivity. This project will develop computational methods to guide approaches to rapidly discover and manufacture hybrid inorganic-organic nanostructured objects (HIONs) possessing complexity of compositions, structures, properties and functions. TECHNICAL DESCRIPTION: The primary hypothesis driving our project is that the contrasting interactions of polymers vs nanoparticles vs HIONs with each other and with surfaces and flow fields in porous media and other designed interfaces can be harnessed to develop methods for scalable production. The assembly of organic polymers or inorganic particles or their co-assembly is usually conducted in either the solution state or in the bulk. Although simulations have guided polymer and particle assembly processes, this research activity adds the complexity of assembly/disassembly in a flow field and in an adaptive resolution solvent(s) model, and will elucidate how interfaces impact assembly/disassembly. Experimentally, HION assembly/disassembly at solution-solid substrate interfaces in a flow system or at solvent-solvent interfaces represent new frontiers. Only recently has incorporation of discrete nanoscale heterogeneity on surfaces been demonstrated to allow quantitative mechanistic prediction of particle retention on unfavorable surfaces, as well as mechanistic prediction of release in response to perturbations in solution ionic strength and fluid velocity. Ultimately, the primary goal is to be able to conduct high throughput, tunable manufacturing of complex HIONs that exhibit compositions, structures, morphologies and properties for diverse technological applications.