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 = {Molinari, N and Sutton, A and Mostofi, AA},
doi = {10.1039/C8CP03281E},
journal = {Physical Chemistry Chemical Physics},
pages = {23085--23094},
title = {Mechanisms of reinforcement in polymer nanocomposites},
url = {},
volume = {20},
year = {2018}

RIS format (EndNote, RefMan)

AB - Coarse-grained molecular dynamics simulations are used to elucidate molecular mechanisms responsible for different mechanical behaviours of elastomers containing spherical particles with different volume fractions. We observe that different filler volume fractions result in qualitatively different responses of the polymer nanocomposite to tensile strain. At relatively low filler volume fraction a yield drop appears in the stress–strain curve. As the filler volume fraction increases there is a reduction in the rate of plastic hardening, becoming plastic softening at sufficiently high filler volume fraction. We demonstrate that these behaviours are a result of the network formed by the polymer chains and filler particles. We identify three distinct molecular structural motifs between polymer and filler particles whose relative prevalence varies with the filler volume fraction and as the system is dynamically strained. We show how this evolution in molecular structure is directly linked to the observed mechanical response.
AU - Molinari,N
AU - Sutton,A
AU - Mostofi,AA
DO - 10.1039/C8CP03281E
EP - 23094
PY - 2018///
SN - 1463-9076
SP - 23085
TI - Mechanisms of reinforcement in polymer nanocomposites
T2 - Physical Chemistry Chemical Physics
UR -
UR -
VL - 20
ER -