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通过分子动力学实现坍塌碳纳米管堆的自锁。

Self-Locking in Collapsed Carbon Nanotube Stacks via Molecular Dynamics.

机构信息

Materials and Topologies for Sensor & Devices (MTSD), Sensors and Devices Center, Fondazione Bruno Kessler, 38123 Trento, Italy.

European Centre for Theoretical Studies in Nuclear Physics and Related Areas (ECT*), Fondazione Bruno Kessler, 38123 Trento, Italy.

出版信息

Int J Mol Sci. 2024 Oct 2;25(19):10635. doi: 10.3390/ijms251910635.

DOI:10.3390/ijms251910635
PMID:39408964
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11477107/
Abstract

Self-locking structures are often studied in macroscopic energy absorbers, but the concept of self-locking can also be effectively applied at the nanoscale. In particular, we can engineer self-locking mechanisms at the molecular level through careful shape selection or chemical functionalisation. The present work focuses on the use of collapsed carbon nanotubes (CNTs) as self-locking elements. We start by inserting a thin CNT into each of the two lobes of a collapsed larger CNT. We aim to create a system that utilises the unique properties of CNTs to achieve stable configurations and enhanced energy absorption capabilities at the nanoscale. We used molecular dynamics simulations to investigate the mechanical properties of periodic systems realised with such units. This approach extends the application of self-locking mechanisms and opens up new possibilities for the development of advanced materials and devices.

摘要

自锁结构通常在宏观能量吸收器中进行研究,但自锁的概念也可以在纳米尺度上有效地应用。特别是,我们可以通过仔细的形状选择或化学官能化来在分子水平上设计自锁机制。本工作重点研究了坍塌碳纳米管 (CNT) 作为自锁元件的应用。我们首先将一根细 CNT 插入每个坍塌较大 CNT 的两个叶瓣中。我们的目标是创建一个利用 CNT 独特性质实现稳定构型和增强纳米尺度能量吸收能力的系统。我们使用分子动力学模拟来研究此类单元实现的周期性系统的机械性能。这种方法扩展了自锁机制的应用,并为先进材料和器件的开发开辟了新的可能性。

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本文引用的文献

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