Fluid-solid coupling for microscale transport of nanoparticles in ultralong carbon nanotubes

Abstract

Achieving microscale motion of nanoparticles is crucial for the development of various nanodevices. Here we propose a novel fluid-solid coupling device that leverages a thermally-induced water flow to enable long-range nanoparticle transport within carbon nanotubes (CNTs). Our device comprises an ultralong CNT composed of repeated units filled with water. Each unit experiences an asymmetrical thermal gradient induced by intentionally incorporating asymmetrical configurations of atomic vacancies on the CNT surface. Through molecular dynamics (MD) simulations, we demonstrate that these repeated units with periodic thermal fields effectively induce a steady water flow, enabling continuous transportation of a nanoparticle (e.g., a C60 fullerene) within the ultralong CNT over microscale distances. Moreover, we reveal that the device can be also designed with various alternative options (e.g., Stone–Wales defects or carbon/boron-nitride heterojunctions). Our proposed device holds promising potential for microscale nanoparticle transport applications.