Modeling of Nanoscale Systems and Processes

本研究的目的是探索一类新的桥接尺度方法，将原子模型与粗粒度连续体模型连接起来。在子域或整个域上，将细尺度模型叠加在粗尺度模型上。利用晶格的对称性和重复结构的晶格阻抗方法将被开发出来，用于表示界面上的精细尺度效应。这些方法将被结构化，以便能够实现有效的计算方法。我们将用这些方法研究纳米管断裂、纳米压痕和薄膜沉积。这些方法的智力价值在于它们在处理多尺度耦合问题的重要方面的新颖性，这些问题以前没有解决过。这项工作的社会效益取决于它对计算纳米技术的影响，这将促进纳米技术在医学、电子和材料方面的应用。

The objective of this research is to explore a new class of bridging scale methods for linking atomistic models with coarse-grained continuum models. The fine scale model will be superimposed on the coarse scale model either on a subdomain or the entire domain. Lattice impedance methods that exploit the symmetry and repeated structure of crystal lattices will be developed for the representation of the fine scale effects at the interface. These methods will be structured so that effective computational methods can be achieved. We will investigate nanotube fracture, nanoindentation, and thin film deposition by these methods. The intellectual merit of these approaches lies in their novelty in dealing with important aspects of the multiscale coupling problem that have not been addressed before. The societal benefits of this work rest on its impact on computational nanotechnology, which will facilitate the application of nanotechnology in medicine, electronics, and materials.