Inverse Design of Self Assembling Nanocrystals: Low Coordinated Superlattices via Isotropic Potentials

PI: Truskett， Thomas提案编号：1403768机构：德克萨斯大学奥斯汀分校标题：自组装纳米晶体的逆设计：通过各向同性电位的低协调超晶格目前对纳米颗粒（NPs）的晶体（组装）非常感兴趣，由于这些超晶格的潜力，它们可以被认为是“超晶格”，可以用作独特的光开关器件或用于传感。传统的纳米材料开发主要是自上而下的方法，首先发现新的纳米材料和结构，然后确定其性质并设想其应用，而pi提出了一种材料设计方法，即他们将设计并实验验证理论框架，以合理设计配体覆盖的NPs，使其自组装成低配位的特定目标结构（超晶格）。他们选择球形纳米粒子（NPs）作为要测试的模型系统，而不是更难制造的各向异性NPs，这将增加他们成功的机会。这是一个经过深思熟虑、整合良好的提议，用于测试和验证自组装纳米晶体逆设计的新理论框架。研究结果将具有广泛的适用性，为合理设计新型自组装结构的相互作用开辟了可能性。PI建议扩展他在最近的CBET基金0165357中开发的逆统计力学（SM）优化方法，并提出了通过调整粒子间电位在简单的单组分球形粒子系统中探索各种晶格（六边形，立方等）组装的方法。他计划进一步模拟库什NP形成的平衡相图和动力学。然后，实验Co-PI将使用模拟结果来制造和表征在硅模拟中优化过的配体覆盖纳米晶体。他们的计划包括三个主要活动：1)使用基于xml的逆优化来确定有利于目标超晶格的相互作用参数。2)使用分子模拟，连同相互作用势，确定平衡和动力学相行为（发现设计规则）。3)综合和研究最佳候选模型，并利用掠射小角x射线散射（GISAXS）等技术对系统进行表征。

PI: Truskett, Thomas Proposal Number: 1403768 Institution: University of Texas at Austin Title: Inverse Design of Self Assembling Nanocrystals: Low Coordinated Superlattices via Isotropic Potentials There is currently much interest in making crystals (assemblies) of nanoparticles (NPs), which can be considered 'superlattices' due to the potential of these superlattices to be used as unique optical switching devices or for sensing. While traditional nano-materials development is mostly a top-down approach, whereby novel nanomaterials and structures are first discovered and then their properties are determined and applications envisioned, the PIs propose a materials-by-design approach, whereby they will devise and experimentally validate a theoretical framework to rationally design ligand-capped NPs to self-assemble into specific targeted structures (superlattices) with low coordination. Their choice of spherical nanoparticles (NPs) as the model system to be tested, rather than the harder to make anisotropic NPs, will increase their chances of being successful. This is a well-thought, well-integrated proposal to test and validate a new theoretical framework for the inverse design of self-assembling nanocrystals. Results from the research will have broad applicability, opening up the possibilities of rationally designing interactions for novel self-assembling structures.The PI proposes to extend the inverse statistic-mechanical (SM) optimization method developed in his recent CBET grant 0165357 and suggests ways to explore, in-silico, the assembly of various lattices (hexagonal, cubic, etc) in a simple one component system of spherical particles by just adjusting inter-particle potentials. He plans further to simulate the equilibrium phase diagrams and dynamics of cush NP formation. The experimental Co-PI will then use the results of the simulation to fabricate and characterize selected ligand-capped nanocrystals, which had been optimized in the in-silico simulations. Their plan comprises three major activities: 1) Use the XM-based inverse optimization to determine interaction parameters that favor targetted superlattices. 2) Use molecular simulations, together with the interaction potentials, to determine equilibrium and kinetic phase behaviors (discover design rules). 3) Synthesize and investigate the best candidate models and characterize the systems using techniques such as grazing-incidence small-angle x-ray scattering (GISAXS).