Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites
File(s)
Supporting information
Published version
Author(s)
Golebiowski, Jacek
Kermode, James
Mostofi, Arash
Haynes, Peter
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.
Date Issued
2018-12-14
Date Acceptance
2018-11-26
Citation
Journal of Chemical Physics, 2018, 149 (22)
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
Commission of the European Communities
Engineering and Physical Sciences Research Council
Grant Number
642890
EP/L015579/1
Subjects
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
Date Publish Online
2018-12-11