# Rocket Dynamics of Capped Nanotubes: A Molecular Dynamics Study

## TL;DR

This paper uses simulations to study how capped nanotubes move in water when heated, revealing a rocket-like propulsion mechanism.

## Contribution

The study reveals a rocket-like propulsion mechanism in capped nanotubes driven by water evaporation, offering insights for nanoscale device design.

## Key findings

- Localized heating propels capped nanotubes with velocities up to ≈0.08 nm ps−1.
- Propulsion is primarily due to evaporation of water molecules trapped inside the nanotubes.
- Nanotube diameter and environmental conditions significantly influence propulsion mechanisms.

## Abstract

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−1 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.