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

非技术描述：无机纳米粒子和有机聚合物在尺寸和形状受控的纳米级封装内的紧密结合，在其生产过程中带来了许多挑战，也为独特材料性能带来了许多机会。 有机聚合物通常被认为是塑料，它们具有的物理和机械性能使其能够发挥常见作用，例如弹性材料（衣服、帐篷、降落伞等）、安全壳（杯子、塑料袋等），以及高科技需求，例如光学材料（眼镜、OLED设备等）、工程材料（飞机部件、橄榄球头盔等）等。 无机纳米粒子通常是刚性的，并且通常具有磁性、光学信号或催化反应性的特征。 该项目将开发计算方法来指导快速发现和制造具有复杂成分、结构、性质和功能的混合无机-有机纳米结构物体（HION）的方法。 技术描述：推动我们项目的主要假设是，聚合物与纳米颗粒与 HION 之间以及与多孔介质和其他设计界面中的表面和流场之间的对比相互作用，可用于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组装通常在溶液状态或本体中进行。 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率溶剂模型中组装/拆卸的复杂性，并将阐明界面如何影响组装/拆卸。实验上，流动系统中溶液-固体基质界面或溶剂-溶剂界面的 HION 组装/拆卸代表了新的前沿。 直到最近，表面上离散纳米级异质性的结合才被证明可以对不利表面上的颗粒保留进行定量机械预测，以及响应于溶液离子强度和流体速度的扰动而释放的机械预测。 最终，主要目标是能够对复杂的 HION 进行高通量、可调的制造，这些 HION 具有适合不同技术应用的成分、结构、形态和特性。

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.