Application of nonlocal continuum mechanics in modeling of carbon nanotubes and graphenes

号称“神奇材料”的石墨烯是一种超强透明的碳，只有一个原子厚度，可用于太阳能电池板和轻质复合材料。碳纳米管是由石墨烯制成的圆柱体。碳纳米管(CNT)和石墨烯已被发现具有巨大的潜力，可用于无数的技术创新和应用，如极轻和坚固的织物、化学传感器、电子传感器、燃料电池和药物输送。遗憾的是，由于石墨烯和碳纳米管两种主要的传统模拟方法的局限性，阻碍了它们的迅速和广泛的应用，这两种方法是原子模拟，如经典分子动力学，通常限于小规模计算，以及局部连续介质力学，由于在小尺寸时，单个原子之间的晶格间距变得越来越重要，并且理论无法解释尺度效应，因此其适用性有限。 申请者将致力于通过用非局部连续介质力学建模来促进对石墨烯和碳纳米管力学行为的理解，从而绕过广泛使用的经典/局部连续介质力学的限制，允许在分析纳米材料时考虑到小尺度效应，其公式相对简单，计算成本低于原子建模。拟议的计划将用原子模拟来研究非局部弹性模型的适用性。此外，非局域弹性理论将应用于原子传输器或气体传感器的两个重要的实用研究，以确定这两种材料在科学和工程应用中的潜力。 该计划的长期目标是加强对石墨烯和碳纳米管机械行为的基本了解，从而导致材料的革命性开发和应用。预计研究结果将促进雷摩等加拿大碳纳米管生产商的销售。预计它们最终将体现在碳纳米管的设计和波音加拿大有限公司等组织的使用中。

Claimed to be "wonder material", graphene is a super-strong and transparent form of carbon with one atom thickness which can be used in solar panels and lightweight composites. A carbon nanotube is a cylinder made of graphene. Carbon nanotubes (CNTs) and graphenes have been discovered to hold great potential for countless technology innovations and applications, such as extremely lightweight and strong fabrics, chemical sensors, electrical sensors, fuel cells, and drug delivery. Unfortunately, their prompt and wide applications are hindered by insufficient understanding of their mechanical behaviour due to limitations of two major traditional approaches for graphene and CNTs modelling: atomistic modelling such as classical molecular dynamics which is usually limited to small scale calculations and local continuum mechanics which have limited applicability due to the fact that at small size the lattice spacing between individual atoms becomes increasingly important and the theory cannot account for the scale effect. The applicant will aim at advancing the understanding of graphene and CNTs' mechanical behaviour through modelling with nonlocal continuum mechanics to circumvent the limitations of the widely used classical/local continuum mechanics by allowing for the small scale effects in analysis of nano-materials with relatively simple and less computationally expensive formulations than the atomic modelling. The proposed program will investigate the applicability of nonlocal elastic models with atomic simulations. In addition, the nonlocal elastic theory will be applied to two important practical studies on atomic transporters or gas sensors to identify the potential of the two materials in scientific and engineering applications. The long-term goal of the program is to enhance fundamental understanding of graphenes and CNTs' mechanical behaviour leading to revolutionary development and application of the materials. The research findings are expected to promote the sales of Canadian CNTs' producers like Raymor. It is also expected that eventually they will embody into the CNTs' design and usage by organizations like Boeing Canada Ltd.