Hamad Mustafa S, Morciano Matteo, Fasano Matteo
Department of Energy, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, Italy.
Nanomaterials (Basel). 2024 Jun 30;14(13):1134. doi: 10.3390/nano14131134.
The study of nanoparticle motion has fundamental relevance in a wide range of nanotechnology-based fields. Molecular dynamics simulations offer a powerful tool to elucidate the dynamics of complex systems and derive theoretical models that facilitate the invention and optimization of novel devices. This research contributes to this ongoing effort by investigating the motion of one-end capped carbon nanotubes within an aqueous environment through extensive molecular dynamics simulations. By exposing the carbon nanotubes to localized heating, propelled motion with velocities reaching up to ≈0.08 nm ps was observed. Through systematic exploration of various parameters such as temperature, nanotube diameter, and size, we were able to elucidate the underlying mechanisms driving propulsion. Our findings demonstrate that the propulsive motion predominantly arises from a rocket-like mechanism facilitated by the progressive evaporation of water molecules entrapped within the carbon nanotube. Therefore, this study focuses on the complex interplay between nanoscale geometry, environmental conditions, and propulsion mechanisms in capped nanotubes, providing relevant insights into the design and optimization of nanoscale propulsion systems with various applications in nanotechnology and beyond.
纳米颗粒运动的研究在广泛的基于纳米技术的领域中具有根本的相关性。分子动力学模拟提供了一个强大的工具，用于阐明复杂系统的动力学，并推导有助于新型器件发明和优化的理论模型。本研究通过广泛的分子动力学模拟研究了一端封闭的碳纳米管在水环境中的运动，为这一正在进行的努力做出了贡献。通过对碳纳米管进行局部加热，观察到了速度高达≈0.08 nm/ps的推进运动。通过系统地探索各种参数，如温度、纳米管直径和尺寸，我们能够阐明驱动推进的潜在机制。我们的研究结果表明，推进运动主要源于一种类似火箭的机制，这种机制由被困在碳纳米管内的水分子的逐步蒸发促成。因此，本研究聚焦于封端纳米管中纳米尺度几何结构、环境条件和推进机制之间的复杂相互作用，为纳米技术及其他领域中各种应用的纳米尺度推进系统的设计和优化提供了相关见解。
