SGER: Multiscale Simulation of Nanostructures: Nanocrystal Quantum Dots, Rods, and Tetrapods

提出探索半导体纳米晶体，如量子点、棒状和四足体，作为自组装自身和核壳纳米复合材料的三维结构模板。将对Cd-S、Cd-Se、Zn-S、Ga-As和In-As及其核壳纳米复合材料进行多尺度模拟。在大多数情况下，相关的尺寸范围将从纳米扩展到连续体，或它的一部分。它们将通过有限元连续统理论、分子动力学和量子力学计算的无缝结合来完成。成功地对原子的空间分布进行三维描述，将在体积和原子水平上产生许多性质和结构变化。其中，他们将提出纳米晶体的大小和形状，有机分子的表面终止和纳米压痕测试对四足动物及其阵列的影响。数百万原子的多尺度模拟将在沉浸式交互式可视化程序中显示和操纵，其基础设施由路易斯安那州提供。这三种pi已经积累了广泛的分子动力学应用实践（~ 1000万个原子）。此外，他们还与加州大学伯克利分校的阿里维萨托斯博士的实验项目开展了密切的合作。学校还计划开设一些跨学科课程，包括双学位课程（物理/生物和计算机科学）、基于网络的全球课程和指导活动。总之，pi已经在并行多尺度模拟领域积累了丰富的经验，并且已经着手获得相应的高性能硬件和软件。这将使他们有机会在更多样化的环境中测试多种半导体的性能。为了探索这一前景光明的可能性，建议在2001年9月1日开始，颁发为期一年的科学研究与发展奖，奖金为94,962元。

It is proposed to explore semiconductor nanocrystals such as quantum dots, rods and tetrapods, as templates for self-assembled 3D architectures of themselves and of core-shell nanocomposites . Multiscale simulations will be performed on Cd-S, Cd-Se, Zn-S, Ga-As, and In-As and their core shell nanocomposites. The relevant dimensional range in most cases will extend from the nanometer to the continuum, or part of it. They will be accomplished by a seamless combination of finite element continuum theories, molecular dynamics, and quantum mechanical calculations. Successful three-dimensional accounts of the resulting space distribution of atoms will yield a number of property and structural changes, at both bulk and atomistic levels. Among others, they will bring out the effects of nanocrystal size and shape, of organic molecules surface termination, and of nanoindentation testing on tetrapods and their arrays. The multimillion-atom multiscale simulation will be displayed and steered in an immersive and interactive visualization program, its infrastructure being made available by the State of Louisiana . The three PIs have already accumulated an extensive practice with molecular dynamics applications (~10 million atoms). In addition, the they have initiated a close cooperative collaboration with Dr. Alivisatos' experimental program at the University of California- Berkeley. There are also plans to offer a number of cross disciplinary courses, leading to a dual-degree program ( physical/biological and computer sciences), to web-based global courses and to mentoring activities. In summary, the PIs have accumulated an extensive experience in the field of parallel multiscale simulation, and have proceeded to obtain access to the corresponding high performance hardware and software. This should give them now a chance to test the behavior of a number of semiconductors, in a more diversified range of circumstances. To explore such a promising possibility, it is recommended that a one-year SCER award of $94,962 be granted, with a starting date of September 1, 2001.