GOALI: Multiscale Modeling of the Synthesis of Quantum Dots and Their Arrays

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Project Abstract(CTS-0625741)GOALI: Multiscale Modeling of the Synthesis ofQuantum Dots and Their ArraysSanat K. Kumar , Saroj Nayak , Rensselaer Polytechnic InstituteTroy, NYAzar Alizadeh, General Electric Global Research CenterNiskayuna, NY.Intellectual Merit: The nano-scale related project develops predictive multiscale simulation tools for modeling the synthesis of individual nanodots and their subsequent ordering into supramolecular assemblies. The work builds on the PIs current GOALI grant which successfully developed equilibrium mutiscale simulation approaches for this problem. Here, they address the difficult challenge of incorporating the effects of two crucial (non-equilibrium) experimental variables which are routinely used to control nanodot shape, size and assembly: these are kinetic control, and assembly driven by lattice mismatch between a substrate and an overlayer. These simulations are critically benchmarked against experimentsto be performed by General Electric. The PI quantitatively models thesedifferent strategies for synthesizing quantum dot arrays since these nanomaterials have a broad range of potential applications, e.g., sensors forearly detection of diseases, photonic band gap materials, zeolites, and molecularcomputers. The development of multiscale simulation approach is essential for two reasons. First, these synthesis methods involve self-assembly which span a variety of length [and hence time] scales, from the molecular [nm and fs] to the macroscopic [m and s]. Second, since current synthesis routes were developed by empirical methods, predictive strategies for creating novel materials with desired structures are missing. This is, perhaps, the biggest bottleneck to their broad-based use, a shortcoming we explicitly address in this work.Broader Impact: The availability of these tools will directly aid in the development of new, generally applicable paradigms for synthesizing nanostructured materials which are relevant to a variety of interdisciplinary contexts that cross the boundaries of physics, chemistry, biology, and materials science. In addition to the education of our students [both at RPI and GE, especially during theirsummer internships at GE], the PIs have developed a new course highlighting the importance of multiscale simulations. They propose to further develop this course, to a point where they can teach it jointly across RPI and GE. They shall also collaborate with junior science museums to produce movies which visualizesurfactancy, especially catering to the needs of young children.