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

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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.