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首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Materials by numbers: Computations as tools of discovery
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Materials by numbers: Computations as tools of discovery

机译：按数字列出的材料：将计算作为发现的工具

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摘要

Current issues pertaining to theoretical simulations of materials, with a focus on systems of nanometer-scale dimensions, are discussed. The use of atomistic simulations as high-resolution numerical experiments, enabling and guiding formulation and testing of analytic theoretical descriptions, is demonstrated through studies of the generation and breakup of nanojets, which have led to the derivation of a stochastic hydrodynamic description. Subsequently, I illustrate the use of computations and simulations as tools of discovery, with examples that include the self-organized formation of nanowires, the surprising nanocatalytic activity of small aggregates of gold that, in the bulk form, is notorious for being chemically inert, and the emergence of rotating electron molecules in two-dimensional quantum dots. I conclude with a brief discussion of some key challenges in nanomaterials simulations.
机译：讨论了有关材料理论模拟的当前问题，重点是纳米级尺寸的系统。通过对纳米射流的产生和破裂的研究，证明了原子模拟作为高分辨率数值实验的使用，从而能够指导分析理论描述的制定和测试，从而导致了对随机流体动力学描述的推导。随后，我举例说明了将计算和模拟用作发现工具的例子，其中包括纳米线的自组织形成，小块大块金的令人惊奇的纳米催化活性，这些小块金以化学惰性而臭名昭著，以及二维量子点中旋转电子分子的出现。最后，我简要讨论了纳米材料模拟中的一些关键挑战。

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