Quantitatively Modeling the Synthesis of Nanodots

智力优势：在过去的二十年中，纳米晶体的合成一直是一个备受实验关注的话题，因为这些纳米材料具有广泛的当前和潜在的应用，例如，用于疾病早期检测的传感器，靶向治疗，光子带隙材料，沸石和分子计算机。然而，我们目前的大多数理论认识只是它们的平衡尺寸和性质。因此，虽然实验学家通常使用动力学控制（例如，通过利用生长过程中出现的不同中间形状，或通过将反应冻结在中间状态）来聚焦纳米晶体的大小和形状，但这些都是经验性的，基本上没有理论指导。研究人员提出了一个变革性的研究计划，将填补纳米科学基础子领域的这一重要空白。他们的目标是设计一种预测工具，该工具将集成从纳米尺度到宏观尺度的建模工具，以指导所需尺寸和形状的纳米点的合成。这一提议代表了两个模拟器之间的合作，他们过去曾密切合作，同时还有两个备受尊敬、资金充足的实验小组（见支持信）。这些实验学家的努力将以他们的预测为指导，反过来，他们将为我们提供数据，以批判性地基准和验证他们的理论。通过这种方式，pi应该开发一种预测工具来设计合成所需形状和尺寸的纳米晶体的反应条件，从而获得所需的性能。更广泛的影响：这些工具的可用性将直接有助于开发新的、普遍适用的纳米材料合成范例，这些范例与跨越物理、化学、生物学和材料科学边界的各种跨学科背景相关。这些研究活动将与针对K-12、本科和研究生水平的学生的广泛教育和推广活动相结合。特别是，我们与佛罗里达农工大学（Florida a&m University）和斯派曼学院（Spellman College）（都是HBCUs）建立了互动，目的是招募本科生参加我们的研究项目。我们的最终目标是招收/留住未被充分代表的少数民族学生进入研究生及以上的科学/工程学科。我们将继续与当地城市高中教师合作，目的是让学生，特别是高年级学生，获得研究经验。

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.