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

项目摘要(CTS-0625741)目标：量子点及其阵列合成的多尺度模拟Sanat K.Kumar，Saroj Nayak，Rensselaer理工学院特洛伊，NYAzar Alizadeh，通用电气全球研究中心，Niskayoun.智力优点：与纳米尺度相关的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有序成超分子组件。这项工作建立在PIS现行目标基金的基础上，该基金成功地为这个问题开发了均衡的多尺度模拟方法。在这里，他们解决了整合两个关键(非平衡)实验变量的影响的困难挑战，这两个变量通常用于控制纳米点的形状、大小和组装：这两个变量是动力学控制，以及由衬底和覆盖层之间的晶格失配驱动的组装。这些模拟都是以通用电气将要进行的实验为基准的。PI对合成量子点阵列的不同策略进行了定量建模，因为这些纳米材料具有广泛的潜在应用，例如用于疾病检测的传感器、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要的，原因有两个。首先，这些合成方法涉及到自组装，它跨越了从分子[nm和fs]到宏观[m和S]的各种长度[和时间]尺度。其次，由于目前的合成路线是通过经验方法开发的，因此缺乏创造具有所需结构的新材料的预测策略。这可能是纳米材料广泛应用的最大瓶颈，我们在这项工作中明确解决了这一缺点。广泛影响：这些工具的可用将直接有助于开发新的、普遍适用的合成纳米结构材料的范例，这些范例与跨越物理、化学、生物和材料科学边界的各种跨学科背景相关。除了我们的学生(在RPI和GE，特别是在GE的暑期实习期间)的教育外，PI还开发了一门新课程，强调多尺度模拟的重要性。他们建议进一步开发这门课程，以至于他们可以在RPI和GE之间联合教授这门课程。他们还应与初级科学博物馆合作制作电影，使表面处理工作具象化，特别是迎合幼儿的需要。

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.