Issue 25, 2022

A simple simulation-derived descriptor for the deposition of polymer-wrapped carbon nanotubes on functionalized substrates

Abstract

Controlling the deposition of polymer-wrapped single-walled carbon nanotubes (s-CNTs) onto functionalized substrates can enable the fabrication of s-CNT arrays for semiconductor devices. In this work, we utilize classical atomistic molecular dynamics (MD) simulations to show that a simple descriptor of solvent structure near silica substrates functionalized by a wide variety of self-assembled monolayers (SAMs) can predict trends in the deposition of s-CNTs from toluene. Free energy calculations and experiments indicate that those SAMs that lead to maximum disruption of solvent structure promote deposition to the greatest extent. These findings are consistent with deposition being driven by solvent-mediated interactions that arise from SAM-solvent interactions, rather than direct s-CNT-SAM interactions, and will permit the rapid computational exploration of potential substrate designs for controlling s-CNT deposition and alignment.

Graphical abstract: A simple simulation-derived descriptor for the deposition of polymer-wrapped carbon nanotubes on functionalized substrates

Supplementary files

Article information

Article type
Communication
Submitted
03 Тра 2022
Accepted
09 Чер 2022
First published
15 Чер 2022

Soft Matter, 2022,18, 4653-4659

Author version available

A simple simulation-derived descriptor for the deposition of polymer-wrapped carbon nanotubes on functionalized substrates

Z. Shen, J. H. Dwyer, J. Sun, K. R. Jinkins, M. S. Arnold, P. Gopalan and R. C. Van Lehn, Soft Matter, 2022, 18, 4653 DOI: 10.1039/D2SM00572G

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