Imperial College London


Faculty of EngineeringDepartment of Materials

Professor of Theory and Simulation of Materials



+44 (0)20 7594 8154a.mostofi Website




Bessemer B332Royal School of MinesSouth Kensington Campus






BibTex format

author = {Golebiowski, J and Kermode, J and Mostofi, A and Haynes, P},
doi = {10.1063/1.5035508},
journal = {Journal of Chemical Physics},
title = {Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites},
url = {},
volume = {149},
year = {2018}

RIS format (EndNote, RefMan)

AB - 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.
AU - Golebiowski,J
AU - Kermode,J
AU - Mostofi,A
AU - Haynes,P
DO - 10.1063/1.5035508
PY - 2018///
SN - 0021-9606
TI - Multiscale simulations of critical interfacial failure in carbon nanotube-polymer composites
T2 - Journal of Chemical Physics
UR -
UR -
VL - 149
ER -