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

量子点及其阵列合成的多尺度模拟。Kumar，Saroj Nayak，Rensselaer Polytechnic InstituteTroy，NYAzar Alizadeh，General Electric Global Research CenterNiskayuna，NY.智力优点：纳米尺度相关项目开发预测性多尺度模拟工具，用于模拟单个纳米点的合成及其随后的超分子组装。这项工作建立在PI目前的GOALI资助的基础上，该资助成功地为这个问题开发了平衡多尺度模拟方法。在这里，他们解决了将两个关键的（非平衡）实验变量的影响，这是常规用于控制纳米点的形状，大小和组装的困难挑战：这些是动力学控制，并组装驱动的衬底和覆盖层之间的晶格失配。这些模拟是严格的基准对experimentsto由通用电气公司进行。PI定量模拟了合成量子点阵列的这些不同策略，因为这些纳米材料具有广泛的潜在应用，例如，用于疾病早期检测的传感器、光子带隙材料、沸石和分子计算机。多尺度模拟方法的发展是必不可少的，原因有两个。首先，这些合成方法涉及跨越各种长度[和时间]尺度的自组装，从分子[nm和fs]到宏观[m和s]。其次，由于目前的合成路线是通过经验方法开发的，因此缺少用于创建具有所需结构的新型材料的预测策略。这也许是最大的瓶颈，他们的广泛使用，一个缺点，我们明确解决在这项工作中。更广泛的影响：这些工具的可用性将直接帮助开发新的，普遍适用的范例，用于合成纳米结构材料，这是相关的各种跨学科的背景下，跨越物理，化学，生物学和材料科学的边界。除了对我们的学生进行教育外[在RPI和GE，特别是在GE的暑期实习期间]，PI还开发了一门新课程，强调多尺度模拟的重要性。他们建议进一步发展这门课程，使其能够在RPI和GE之间联合授课。他们亦会与青少年科学博物馆合作，制作视觉化的电影，特别是配合幼儿的需要。

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.