Imperial College London
Alternate

ProfessorArashMostofi

Faculty of Engineering, Department of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

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

 
 
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Location

 

Bessemer B332Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Golebiowski:2018:10.1063/1.5035508,
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 = {http://dx.doi.org/10.1063/1.5035508},
volume = {149},
year = {2018}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
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  - http://dx.doi.org/10.1063/1.5035508
UR  - http://hdl.handle.net/10044/1/66522
VL  - 149
ER  -
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