Quantitatively Modeling the Synthesis of Nanodots

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Intellectual Merit: The synthesis of nanocrystals has been a topic of continuing experimental interest for the last two decades since these nanomaterials have a broad range of current and potential applications, e.g., sensors for early detection of diseases, targeted therapeutics, photonic band gap materials, zeolites, and molecular computers. However, most of our current theoretical understanding is only of their equilibrium sizes and properties. Thus, while experimentalists routinely use kinetic control (e.g., by exploiting different intermediate shapes that occur during growth, or by freezing reactions at intermediate states) to focus nanocrystal sizes and shapes, these are done empirically, with essentially no theoretical guidance. The investigators propose a transformative research plan which will fill this important void in an underpinning sub-field of nanoscience. Their goal is to devise a predictive tool that will integrate modeling tools from the nanoscale to the macroscale to guide the synthesis of nanodots of desired size and shape. This proposal represents a collaboration between two simulators who have worked closely in the past, in conjunction with two highly respected, well funded experimental groups (see support letters). These experimentalists efforts will be guided by their predictions and in turn they will provide us with data to critically benchmark and validate their theories. In this manner, the PIs shall develop a predictive tool to design reaction conditions for the synthesis of nanocrystals of desired shape and size and hence properties.Broader Impact: The availability of these tools will directly aid in the development of new, generally applicable paradigms for synthesizing nanomaterials which are relevant to a variety of interdisciplinary contexts that cross the boundaries of physics, chemistry, biology, and materials science. These research activities will be coupled to extensive education and outreach activities that target students at the K-12, undergraduate and graduate levels. In particular, we have developed interactions with Florida A&M University and Spellman College (both HBCUs) with the goal of recruiting undergraduates into our research program. Our ultimate aim is to recruit/retain underrepresented minority students into science/engineering disciplines at the graduate level and beyond. We will continue to work with local city high school teachers with the goal of giving students, especially seniors, hands on research experience.