Designing Novel Tunable Colloids Via Inverse Statistical Mechanics

许多先进材料的设计依赖于设计构建块的能力，例如胶体和聚合物，它们以特定的方式相互作用，以自组织和形成具有新的电子，机械或光学特性的材料。科学家和工程师通过指定构建块之间的相互作用势来预测这一过程，然后计算自组织产生的材料结构及其属性。该奖项将支持理论和计算研究，以发现使用相反或“逆”方法的新材料。在逆向方法中，设计师首先指定所需的材料结构和属性，然后发现将产生所需结构的构建块之间所需的相互作用。该项目将强调通过结合目前可用的胶体相互作用来发现可以通过实验实现的相互作用。因此，研究结果可以为实验人员制备设计胶体提供指导。逆方法将提供新的方法来控制材料的有序/无序程度，以实现新的性能，这将加速通过设计发现材料。该项目将支持研究生的培训，并为本科生提供参与研究的机会。该奖项将支持通过逆几何力学优化技术进行材料发现的理论和计算研究，这允许对物质凝聚相的结构和物理性质进行新的思考模式。该项目的一个主要目的是进一步发展和应用逆统计力学，以产生优化的潜力，各向同性和各向异性，包括那些受约束，他们是实验上可实现的胶体系统。这种软物质系统提供了一个丰富的测试平台来研究自组装，因为排斥和吸引相互作用都可以调节（例如，排除体积排斥、耗尽相互作用、货车德瓦尔斯力、通过使颗粒表面官能化而诱导的力以及静电排斥），并且因此提供了一整套可能的电势，其大大扩展了分子系统所提供的范围。潜在的功能，为单一和多组分系统，将“定制”，以实现强大的自组装独特的目标晶体，液体和非晶态物质，包括外来无序超均匀系统。将被设计的材料的例子包括用于光子学和结构色的新型无序材料，具有奇异电磁和弹性动力学特性的材料，以及具有最佳传输和机械特性的材料。平衡和非平衡路线将被用来实现新的物理性质的胶体和颗粒系统。最后，该项目的成果预计将为实验人员提供指导，以制造具有优化相互作用的设计师胶体，并通过3D打印技术制造优化的无序超均匀材料。该奖项反映了NSF的法定使命，并通过使用基金会的智力价值和更广泛的影响审查标准进行评估，被认为值得支持。

The design of many advanced materials relies on the ability to devise building blocks, such as colloids and polymers, that interact with each other in specific ways to self-organize and form materials with novel electronic, mechanical, or optical properties. Scientists and engineers predict this process by specifying an interaction potential between the building blocks and then computing the material structure and its properties that arise from self-organization. This award will support theoretical and computational research to discover new materials using the opposite or ”inverse” approach. In the inverse approach, designers start by specifying the desired material structure and properties and then discover the required interactions between the building blocks that will produce the desired structure. The project will emphasize finding interactions that can be realized experimentally by combining currently available colloidal interactions. Hence, the results should provide guidance to experimentalists to fabricate designer colloids. The inverse approach will provide new ways to control the degree of order/disorder of the material to achieve novel properties, which will accelerate the discovery of materials by design. The project will support training of graduate students and will provide opportunities for undergraduates to participate in research. Algorithms resulting from the research will be made freely available to researchers and will be used to enhance student education.This award supports theoretical and computational research for materials discovery by inverse statistical-mechanical optimization techniques, which allows for a new mode of thinking about the structure and physical properties of condensed phases of matter. A major aim of this project is to further develop and apply inverse statistical mechanics to yield optimized potentials, both isotropic and anisotropic, including those subject to the constraint that they are experimentally realizable in colloidal systems. Such soft matter systems provide a rich testbed to study self-assembly, since both repulsive and attractive interactions can be tuned (e.g., excluded-volume repulsions, depletion interactions, Van der Waals forces, forces induced by functionalizing the particle surface, and electrostatic repulsions) and therefore offer a panoply of possible potentials that far extends the range offered by molecular systems. Potential functions, for both single and multicomponent systems, will be “tailored” to achieve the robust self-assembly of unique targeted crystal, liquid and amorphous states of matter, including exotic disordered hyperuniform systems. Examples of materials that will be designed include novel disordered materials for photonics and structural color, materials with exotic electromagnetic and elastodynamic properties, and materials with optimal transport and mechanical properties. Both equilibrium and nonequilibrium routes will be employed to achieve colloidal and particulate systems with novel physical properties. Finally, the outcomes of this project are expected to have the far-reaching benefit of providing guidance to experimentalists to fabricate designer colloids with optimized interactions and to fabricate optimized disordered hyperuniform materials via 3D printing techniques.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.