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

自组装纳米晶体的逆向设计：通过各向同性势的低配位超晶格

• 批准号: 1403768
• 负责人: Thomas Truskett
• 金额: $ 41.21万
• 依托单位: University of Texas at Austin
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-06-01 至 2018-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1403768&HistoricalAwards=false
• 关键词: Inverse; Design; Self; Assembling; Nanocrystals

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).

主要研究者：Truskett，托马斯提案编号：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向设计：通过各向同性势的低配位超晶格目前人们对制造纳米颗粒（NP）的晶体（组件）很感兴趣，由于这些超晶格可以用作独特的光学开关器件或用于传感，因此可以将其视为“超晶格”。 虽然传统的纳米材料开发主要是一种自上而下的方法，即首先发现新的纳米材料和结构，然后确定其特性并设想应用，但PI提出了一种材料设计方法，即他们将设计并实验验证一种理论框架，以合理设计配体封端的NP，以自组装成具有低配位的特定目标结构（超晶格）。他们选择球形纳米颗粒（NPs）作为待测试的模型系统，而不是更难制造各向异性NPs，这将增加他们成功的机会。 这是一个经过深思熟虑的，整合良好的建议，以测试和验证一个新的理论框架，自组装纳米晶体的逆设计。该研究的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建议扩展他最近在CBET资助0165357中开发的逆电磁力学（SM）优化方法，并建议通过计算机探索各种晶格的组装（六方、立方等）在球形颗粒的简单单组分系统中通过仅调节颗粒间势来实现。他计划进一步模拟平衡相图和库什NP形成的动力学。然后，实验Co-PI将使用模拟的结果来制造和表征所选的配体覆盖的纳米晶体，这些纳米晶体已经在计算机模拟中进行了优化。他们的计划包括三个主要活动：1）使用基于XM的逆优化来确定有利于目标超晶格的相互作用参数。2)使用分子模拟和相互作用势来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，并使用掠入射小角度X射线散射（GISAXS）等技术表征系统。