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From Collisions to Bundles: An Adaptive Coarse-Grained Model for the Aggregation of High-Aspect-Ratio Carbon Nanotubes

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Abstract

We present an adaptive mesoscale model for carbon nanotube (CNT) systems. In our model, CNTs are represented as a chain of nodes connected by tensile and torsion springs to describe stretching and bending of the chain with intermolecular interactions being calculated using a mesoscopic Lennard-Jones potential. Computational adaptivity was achieved by dynamically adjusting node spacing and number during the simulation to optimise the number of simulated particles and lower computational effort. Adaptive simulations were up to five times faster than non-adaptive ones whilst quantitatively preserving all system dynamics. In particular, the model enables the study of the timescale of CNT bundling that leads to the formation of dilute CNT networks, so-called aerogels. These aerogels constitute the first step in the direct spinning of CNT fibres from chemical vapour deposition synthesis. Understanding the factors governing CNT bundling and network formation is key to controlling CNT fibre microstructure, and therefore optimising their properties. Using the model, we simulated the bundling dynamics of two CNTs with an initial point contact at varying angles for CNT lengths of up to 10 µm. We find that bundling times are an increasing function of initial collision angle and follow a power law with increasing CNT length that range from 10−1 to 103 ns. We postulate that when this bundling time becomes of the same order as the CNT bundle collision time, the aerogel will form.

Description

Keywords

40 Engineering, 4001 Aerospace Engineering, Bioengineering, 1.1 Normal biological development and functioning

Journal Title

Journal of Physical Chemistry C

Conference Name

Journal ISSN

1932-7447
1932-7455

Volume Title

124

Publisher

American Chemical Society (ACS)

Rights

All rights reserved
Sponsorship
Engineering and Physical Sciences Research Council (EP/M015211/1)
Engineering and Physical Sciences Research Council (EP/P020259/1)
Engineering and Physical Sciences Research Council (2280508)
EPSRC: EP/M015211/1, EP/P020259/1