Collaborative Research: CDI-Type II: Cyber-Enabled Design of Functional Nanomaterials

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1028374CummingsNovel hybrid materials result when nanoparticles are dispersed in a matrix. How the nanoparticles are arranged in the matrix critically affects the properties and the performance of the resulting hybrid materials. Most current work in this field is in a "discovery" mode: one starts with a given nanoparticle building block (NBB), and then uses theory/simulation to model the processing steps to create the NBB assemblies and compute their properties. While this discovery mode is useful for understanding experimental results a-posteriori, the real interest is in a-priori designing NBB that can assemble into functional structures with pre-determined properties. The structures may develop under "equilibrium" or may be frozen in structures that can be tuned through the use of appropriate processing, e.g., through the application of strong flow fields such as in an extruder. Currently, this "reverse" or design goal is only achieved in a trial-and-error manner. Intellectual MeritThis project has two overarching themes: First, a cyber-infrastructure will be developed to realize the goal of a-priori NBB design. A crucial difficulty in this context is that such a design process requires expertise in both materials science and scientific computing/software engineering, e.g., to properly model the NBBs, integrate various pieces of software, and parallelize critical components to run on specialized computer architectures, such as graphical processing units (GPUs). Such broad-based capabilities are out of reach of most current practitioners. To circumvent this difficulty, the second interrelated goal of this work is to develop model-integrated computing (MIC) based tools, so that the computational design of materials can be decoupled from the design and implementation of simulation-based experiments. The project is a high-risk, high-reward endeavor because it attempts to abstract the deep human expertise currently required for the development of such simulation-based experiments. Broader ImpactThe research effort will enrich and complement innovative educational and outreach activities. In particular, an annual Computational "cyber camp" will be conducted, in which all students (undergraduates and graduates), post-docs and faculty funded by this grant, and external collaborators will participate. Partnerships with HBCU institutions will allow for recruiting minority REU students, who can spend time at the cyber camp, with the ultimate goal of recruitment and retention.