FMRG: Cyber: A Cyber Nanomanufacturing Platform for Large-scale Production of High-quality MXenes and Other Two-dimensional Nanomaterials

未来制造研究补助金（FMRG）CyberManufacturing补助金支持开发与高质量二维（2D）纳米材料（如MXenes）的按需灵活制造相关的新知识的研究。一个多学科团队开发了经济高效地工业规模生产2D碳化钛MXene薄片的基础科学。由于其上级机械和电子性能，MXene在电子、生物医学设备、传感器、催化剂、气体分离、水净化、导电涂层和智能织物等领域都有应用，每一个领域都有很大的市场规模，增强了美国制造业的竞争力、经济和国家安全。目前正在小实验室规模生产质量差异很大的MXene。这种质量不一致是由于MXene生产对加工条件的高度敏感性、原材料质量的可变性以及对原子和分子水平工艺的理解不足。这项研究旨在了解这些过程，并利用这种理解来实现2D纳米材料的工业规模纳米制造。该项目涉及化学、化学工程、材料科学与工程、计算机科学等多个学科。该项目有助于扩大妇女和代表性不足的少数民族在研究中的参与，并积极影响工程教育。该项目旨在解决纳米制造的挑战，如快速发现，设计和定制具有所需最终产品特性的2D纳米材料。通过研究、开发、部署和测试创新的网络制造解决方案来应对这些挑战。该研究涉及实时过程监测和控制以及纳米材料宏观和微观特性的跟踪。研究了Ti3AlC2结构、缺陷和晶粒形态对所得Ti3C2 MXene模型系统性能的影响，以获得控制外部缺陷所需的知识，如由于蚀刻和分层引起的Ti空位、表面终止组合物和插层物质。原子和分子水平的过程是至关重要的纳米和宏观尺度的性能的Ti3C2的理论研究，通过第一性原理计算和分子动力学模拟，并验证实验，以确定其对缺陷，片状形态和最终的功能特性的影响。为了捕获纳米材料性质、制造条件和非破坏性表征（例如拉曼、Sers和STEM）之间的定量关系，利用了这些方法。开发、训练和部署深度神经网络模型，以捕获和以现成的形式表示这些关系。技术经济分析和生命周期评估确保了所设想的用于MXene生产的纳米制造工业规模平台的经济可行性，安全性和可持续性。该项目得到了土木，机械和制造创新（CMMI）和工程教育中心（EEC）工程（ENG）董事会部门的共同资助，数学和物理科学局（MPS）的材料研究部（DMR）和化学部（CHE），以及教育和人力资源局（EHR）的本科教育司（DUE）该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

This Future Manufacturing Research Grant (FMRG) CyberManufacturing grant supports research that develops new knowledge related to on-demand, flexible manufacturing of high quality two-dimensional (2D) nanomaterials, such as MXenes. A multidisciplinary team develops the fundamental science for industrial-scale production of 2D titanium carbide MXene flakes economically and with high yield. Due to their superior mechanical and electronic properties, MXenes have applications in electronics, biomedical devices, sensors, catalysts, gas separation, water purification, conductive coatings and smart fabrics, each of which has a large market size which enhances U.S. manufacturing competitiveness, economy and national security. MXenes are currently being produced with highly varying quality at small laboratory scale. This quality inconsistency is due to the high sensitivity of MXene production to processing conditions, variability in raw material quality and poor understanding of atomic- and molecular-level processes. This research aims to understand these processes and use this understanding to enable industrial-scale nanomanufacturing of 2D nanomaterials. The project involves several disciplines including chemistry, chemical engineering, materials science and engineering and computer science. The project helps broaden the participation of women and underrepresented minorities in research and positively impacts engineering education.This project aims to address nanomanufacturing challenges such as rapid discovery, design, and customization of 2D nanomaterials with desired end-product properties. These challenges are addressed by studying, developing, deploying and testing innovative cyber manufacturing solutions. The research involves real-time process monitoring and control and tracking of nanomaterial macroscopic and microscopic properties. The effect of Ti3AlC2 structure, defects and grain morphology on the properties of the resulting Ti3C2 MXene model system is investigated to gain knowledge needed to control extrinsic defects, such as Ti vacancies due to etching and delamination, surface termination compositions and intercalant species. The atomic- and molecular-level processes that are critical for the nano- and macro-scale properties of Ti3C2 are studied theoretically, via first principles calculations and molecular dynamics simulations, and verified experimentally to determine their effects on defects, flake morphologies, and final functional properties. To capture quantitative relationships between nanomaterial properties, manufacturing conditions and nondestructive characterizations such as Raman, SERS and STEM are utilized. Deep neural network models are developed, trained, and deployed to capture and represent these relationships in readily available forms. Technoeconomic analysis and life cycle assessment ensure the economic viability, safety and sustainability of the envisioned nanomanufacturing industrial-scale platform for MXene production.This project is supported with co-funding from Civil, Mechanical and Manufacturing Innovation (CMMI) and Engineering Education Center (EEC) Divisions in the Engineering (ENG) Directorate, the Division of Materials Research (DMR) and Chemistry (CHE) Division in the Directorate for Mathematical and Physical Sciences (MPS), and the Division of Undergraduate Education (DUE) in the Directorate of Education and Human Resources (EHR).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.