DMREF: Designing Optical Materials with Small-Molecule Ionic Isolation Lattices (SMILES)

研究小组将进行一个多学科项目，通过计算设计创造具有所需光学性能的先进材料。这一努力将解决一个长期存在的问题，即大多数在溶液中完美工作的荧光分子，在转变为制造坚固消费产品所需的固体形式时，会失去亮度。这个项目将试图通过使用迄今发现的最亮的荧光材料来解决这个问题，这些材料是由该项目团队的成员和他们的合作者创造的。这种材料被称为小分子离子隔离晶格(SMILS)。它们很容易通过将两种化学物质混合在一起制成；一种是能够以光的形式产生能量的染料，另一种是一种名为氰化星的结构制造化合物，它有助于将染料组织成正负离子的棋盘格子。该项目的重要性源于光学材料在3D显示器等现代技术中的重要性，以及对收集低能太阳辐射等清洁能源技术的重要性。该项目将通过培训研究生、本科生和博士后同事在研究、通信、数据科学和多学科合作方面造福社会。将利用博物馆展品和用于STEM职业生涯的网上材料进行外联。将与Halopore公司的Start-up进行技术转让。将生成开放源码软件和数据库。该项目与材料基因组计划相一致，开发了一种数据支持的计算和实验工作流程，使材料的制造速度提高一倍甚至更快，目标也是降低成本。在这个项目中，研究团队将设计一个依赖于数据提取、量子化学计算和基于规则的筛选的材料创建工作流程，以选择最佳候选者用于光学材料的发现和开发。控制分子构建块如何组装成微笑材料的规则，以及指示所得到的结构如何控制光学性质的规则，将通过实验验证得出，并反复用于改进筛选。该项目有三个目标。目标1旨在为能够预测基于微笑的材料的光学性质的材料创造工作流程建立网络基础设施、数据库和量子化学方法。目标2旨在扩大可用于制造微笑材料的染料类别，并建立将具有不同形状、电荷和氧化还原特性的染料组装成光学材料的晶体工程规则。AIM 3旨在创造蓝色发射颜色的材料，创造具有卓越圆偏振发光的材料，并承担一个高风险/高回报的项目，以发现光子上转换的固态平台。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

The research team will undertake a multidisciplinary project to create advanced materials with desired optical properties by computational design. This effort will address a long-standing problem in which most fluorescent molecules, which work perfectly in solution, lose their brightness when turned into the solid forms needed for making robust consumer products. This project will attempt to solve this problem by using the brightest fluorescent materials ever discovered, which were created by members of this project team and their collaborators. The materials are called small-molecule ionic isolation lattices (SMILES). They are easily made by mixing two chemicals together; one is a dye that generates the ability to manipulate energy in the form of light and the other is a structure-making compound, called cyanostar, that helps organize the dyes into a checker-board lattice of positive and negative ions. The significance of this project stems from the importance of optical materials in modern technologies such as 3D displays, and for clean energy technologies such as the harvesting of low-energy solar radiation. The project will benefit society by training graduate students, undergraduate students, and postdoctoral coworkers in research, communication, data science and multi-disciplinary collaboration. Outreach will be conducted with museum exhibits and web-based materials for careers in STEM. Technology transfer will be undertaken with start-up, Halophore, Inc. Open-source software and databases will be generated. This project aligns with the Materials Genome Initiative by developing a data-backed computing and experimental workflow for making materials twice as fast or even faster, with a target of also reducing cost.In this project, the research team will design a materials creation workflow relying on data extraction, quantum chemical calculations, and rule-based screening for selecting optimal candidates to use in the discovery and development of optical materials. The rules governing how molecular building blocks assemble into SMILES materials, and the rules dictating how the resulting structures control the optical properties, will be derived by experimental verification and used iteratively to improve the screening. The project has three Aims. Aim 1 seeks to establish the cyberinfrastructure, database, and quantum chemistry methods for a materials creation workflow capable of predicting the optical properties of SMILES-based materials. Aim 2 seeks to expand the classes of dyes that can be used to make SMILES materials and to establish the crystal engineering rules for assembling dyes with different shapes, charges, and redox properties into optical materials. Aim 3 seeks to create materials with blue emission colors, to create materials with superior circular polarized luminescence, and to undertake a high-risk/reward project to discover a solid-state platform for photon upconversion.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.