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Simulation of self-heating process on the nanoscale: a multiscale approach for molecular models of nanocomposite materials

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Abstract

A theoretical–computational protocol to model the Joule heating process in nanocomposite materials is presented. The proposed modeling strategy is based on post processing of trajectories obtained from large scale molecular simulations. This protocol, based on molecular models, is the first one to be applied to organic nanocomposites based on carbon nanotubes (CNT). This strategy allows to keep a microscopic explicit picture of the systems, to directly catch the molecular structure underlying the process under study and, at the same time, to include macroscopic boundary conditions fixed in the experiments. As validation and first application of the proposed strategy, a detailed investigation on CNT based organic composites is reported. The effect of CNT morphologies, concentration and working conditions on Joule heating has been modelled and compared with available experiments. Further experiments are performed also in this work to increase the number of comparisons especially in specific voltage ranges where available references from literature were missing. Simulations are in both qualitative and quantitative agreement with several experiments and trends reported in the recent literature, as well as with experiments performed in this work. The proposed approach combined with large scale hybrid particle-field molecular simulations can give insights and opens to way to a rational design of self-heating nanocomposites.

Graphical abstract: Simulation of self-heating process on the nanoscale: a multiscale approach for molecular models of nanocomposite materials

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Supplementary files

Article information


Submitted
27 Mar 2020
Accepted
17 May 2020
First published
18 May 2020

This article is Open Access

Nanoscale Adv., 2020, Advance Article
Article type
Paper

Simulation of self-heating process on the nanoscale: a multiscale approach for molecular models of nanocomposite materials

G. Donati, A. De Nicola, G. Munaò, M. Byshkin, L. Vertuccio, L. Guadagno, R. Le Goff and G. Milano, Nanoscale Adv., 2020, Advance Article , DOI: 10.1039/D0NA00238K

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