Nanostructures Failures and Fully Atomistic Molecular Dynamics Simulations

José Moreira de Sousa
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引用次数: 4

Abstract

Nowadays, the concern about the limitations of space and natural resources has driven the motivation for the development of increasingly smaller, more efficient, and energy-saving electromechanical devices. Since the revolution of “microchips”, during the second half of the twentieth century, besides the production of microcomputers, it has been possible to develop new technologies in the areas of mechanization, transportation, telecommunications, among others. However, much room for significant improvements in factors as shorter computational processing time, lower energy consumption in the same kind of work, more efficiency in energy storage, more reliable sensors, and better miniaturization of electronic devices. In particular, nanotechnology based on carbon has received continuous attention in the world’s scientific scenario. The riches found in different physical properties of the nanostructures as, carbon nanotubes (CNTs), graphene, and other exotic allotropic forms deriving from carbon. Thus, through classical molecular dynamics (CMD) methods with the use of reactive interatomic potentials reactive force field (ReaxFF), the scientific research conducted through this chapter aims to study the nanostructural, dynamic and elastic properties of nanostructured systems such as graphene single layer and conventional carbon nanotube (CNTs).
纳米结构失效与全原子分子动力学模拟
如今,对空间和自然资源的有限性的关注,为越来越小、越来越高效、越来越节能的机电设备的发展提供了动力。自从二十世纪下半叶“微芯片”革命以来,除了生产微型计算机外,还可以在机械化、运输、电信等领域开发新技术。然而,在更短的计算处理时间、同类工作中更低的能耗、更高的能量存储效率、更可靠的传感器和更好的电子设备小型化等因素方面,还有很大的改进空间。特别是以碳为基础的纳米技术在世界科学界受到了持续的关注。在不同物理性质的纳米结构中发现的丰富物质有碳纳米管(CNTs)、石墨烯和其他来自碳的异质同素异形体。因此,本章通过经典分子动力学(CMD)方法,利用反应原子间电位反应力场(ReaxFF),对石墨烯单层和常规碳纳米管(CNTs)等纳米结构体系的纳米结构、动力学和弹性特性进行了研究。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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