Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites

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Title: Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites
Authors: Golebiowski, J
Kermode, J
Mostofi, A
Haynes, P
Item Type: Journal Article
Abstract: Computational investigation of interfacial failure in composite materials is challenging because it is inherently multi-scale: the bond-breaking processes that occur at the covalently bonded interface and initiate failure involve quantum mechanical phenomena, yet the mechanisms by which external stresses are transferred through the matrix occur on length and time scales far in excess of anything that can be simulated quantum mechanically. In this work, we demonstrate and validate an adaptive quantum mechanics (QM)/molecular mechanics simulation method that can be used to address these issues and apply it to study critical failure at a covalently bonded carbon nanotube (CNT)-polymer interface. In this hybrid approach, the majority of the system is simulated with a classical forcefield, while areas of particular interest are identified on-the-fly and atomic forces in those regions are updated based on QM calculations. We demonstrate that the hybrid method results are in excellent agreement with fully QM benchmark simulations and offers qualitative insights missing from classical simulations. We use the hybrid approach to show how the chemical structure at the CNT-polymer interface determines its strength, and we propose candidate chemistries to guide further experimental work in this area.
Issue Date: 14-Dec-2018
Date of Acceptance: 26-Nov-2018
URI: http://hdl.handle.net/10044/1/66522
DOI: https://doi.org/10.1063/1.5035508
ISSN: 0021-9606
Publisher: AIP Publishing
Journal / Book Title: Journal of Chemical Physics
Volume: 149
Issue: 22
Copyright Statement: ©2018 Author(s). All article content,except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license(http://creativecommons.org/licenses/by/4.0/).
Sponsor/Funder: Commission of the European Communities
Engineering and Physical Sciences Research Council
Funder's Grant Number: 642890
EP/L015579/1
Keywords: Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
MOLECULAR-DYNAMICS SIMULATIONS
REACTIVE FORCE-FIELD
MECHANICAL-PROPERTIES
SHEAR-STRENGTH
LOAD-TRANSFER
BEHAVIOR
NANOCOMPOSITES
BINDING
REAXFF
MATRIX
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Chemical Physics
Publication Status: Published
Online Publication Date: 2018-12-11
Appears in Collections:Faculty of Engineering
Materials
Faculty of Natural Sciences



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