Composites Part B 109 (2017) 227e237

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Composites Part B
journal homepage: www.elsevier.com/locate/compositesb

Understanding the effect of temperature on the interfacial behavior of

CFRP-wood composite via molecular dynamics simulations
Lik-ho Tam a, Ao Zhou a, Zechuan Yu a, Qiwen Qiu a, Denvid Lau a, b, *
a
Department of Architecture and Civil Engineering, City University of Hong Kong, Hong Kong, China
b
Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA

a r t i c l e i n f o a b s t r a c t

Article history: Carbon ber-reinforced polymer (CFRP) bonding technique can provide an adequate enhancement to
Received 9 August 2016 wood structures. Varying temperature levels can affect the strengthening by CFRP, particularly the
Received in revised form interfacial behavior of CFRP-wood composite, while the fundamental mechanism is still not clear. This
11 October 2016
research aims to evaluate the temperature effect on interfacial bonding of CFRP-wood composite, and to
Accepted 12 October 2016
Available online 14 October 2016
explore the fundamental mechanism by using molecular dynamics (MD) simulations. After the speci-
mens are conditioned at various temperature levels, the interfacial bonding performance of CFRP-wood
composites is evaluated by acoustic-laser technique and shear test. The results indicate that the bonding
Keywords:
Wood
is strong at low temperature and deteriorates at high temperature. Meanwhile, the fracture energy
Carbon ber measured from the shear test and the MD simulation shows a similar trend, which decreases as the
Mechanical testing temperature level increases. It is found that the constituent materials deteriorate with increasing tem-
Computational modeling perature, as evidenced by the conformational changes of the modeled epoxy-wood interface, which
signicantly weakens the interfacial bonding. The nding unveiled from our study demonstrates that the
long-term exposure to high temperature can signicantly deteriorate the CFRP-wood composite and
consequently lead to a structural failure ahead of its service life, which should be considered particularly
in tropical and subtropical regions.
2016 Elsevier Ltd. All rights reserved.

1. Introduction
Wood has long been a conventional construction material in
human history before the wide use of concrete, and has regained its
popularity in modern society as the concept of green building be-
comes the mainstream [1]. Consequently, structural wood mate-
rials have attracted growing research interests with a focus on
improving strength and durability. The pursue of enhanced mate-
rial properties is for ensuring the reliability of newly built wood
structures, as well as for retrotting old, even ancient wood con-
structions. In this situation, carbon ber-reinforced polymer (CFRP)
can be used as an excellent component for material properties
enhancement, e.g., CFRP sheet attaches to the tension surface of
wood beam and improves the exural strength [2,3]. The attach-
ment is typically achieved through applying epoxy adhesive [4,5].
Thereby, a composite system, consisting of wood, epoxy and CFRP,
* Corresponding author. Department of Architecture and Civil Engineering, City
University of Hong Kong, Hong Kong, China.
E-mail address: denvid@mit.edu (D. Lau).
is developed and has been the subject of many studies [6e9]. With
the application of CFRP, the enhanced load-bearing capacity of the
CFRP-wood composite over pure wood has been conrmed, while
the durability issue requires additional long-term experiments to
determine. In reference to the studies on similar multilayer com-
posite systems [10e17], one can notice that the durability problem
often associates with the interface comprised of dissimilar bonded
materials. Because CFRP is nearly inert but the wood is sensitive to
environmental conditions, when the CFRP-wood composite is
exposed to various temperature levels, the wood may shrink or
expand in volume while CFRP may not. Such dissimilar responses
will induce an imbalanced interface. Existing studies have discov-
ered the effects from moisture and temperature on the mechanical
performance of wood [18,19]. Meanwhile, previous experimental
and computational studies have shown that the environmental
condition, particularly moisture, has a detrimental effect on the
interfacial bonding of a general bilayer material system [14,20e23].
These discoveries imply that moisture and temperature may affect
the CFRP-wood system. Among these two factors, the moisture
effect on mechanical properties of CFRP-wood interface has been

http://dx.doi.org/10.1016/j.compositesb.2016.10.030
1359-8368/ 2016 Elsevier Ltd. All rights reserved.
228 L.-h. Tam et al. / Composites Part B 109 (2017) 227e237
investigated [24]. It is shown that an excessive amount of water
degenerates the integrity of the CFRP-wood interface and leads to a
shift in failure mode from wood split to interface delamination.
Nonetheless, few studies are on the temperature effect towards the
mechanical performance of CFRP-wood composite.
Extreme temperatures may have a detrimental effect on wood
and further deteriorate the CFRP-wood interface, leading to bonding
defect beneath the CFRP layer. This near-surface defect plays a crit-
ical role in affecting the strength of the interface as well as the entire
composite system. The defect cannot be noticed by naked eyes, but
can be quantied by a nondestructive method called acoustic-laser
technique, which has been successfully employed in bonding qual-
ity detection of multilayer systems like CFRP-concrete system [25].
The method employs a laser beam to measure the vibration of the
CFRP sheet, which is excited by acoustic wave. Under an adequate
acoustic excitation, the bonding area with deterioration vibrates
more intensely than the intact bonding area does. Therefore, by
scanning over the entire CFRP surface, the general bonding quality
between CFRP and wood can be assessed. In complement to the
nondestructive bonding quality detection, mechanical test can
characterize the adhesion strength of CFRP-wood interface and
verify the results of the nondestructive method. Combining the
acoustic-laser technique and the mechanical test, effect of temper-
ature on the interfacial behavior of CFRP-wood composite can be
evaluated at the macroscopic scale. At the microscopic scale, a mo-
lecular model that resembles the microstructure of the CFRP-wood
interface can be developed. Based on the model, the behavior of
wood and epoxy subjected to shear loading at various temperature
levels can be simulated and analyzed for elucidating the mechanism
of temperature effect at the molecular level.
The objectives of the current work are to evaluate temperature
effect on interfacial behavior of CFRP-wood composite at the
macroscopic scale, and to probe the fundamental mechanism
through examining the material behavior of epoxy-wood interface
at the microscopic scale. CFRP-wood samples have been prepared
and conditioned at various temperature levels before experimental
characterizations, which include acoustic-laser technique and
shear test for characterizing the interfacial behavior in terms of
interfacial bonding performance, fracture energy and failure mode.
Illustrated with molecular dynamics simulations, the fracture en-
ergy of epoxy-wood interface is measured and compared with
experimental results, and the mechanism of temperature-affected
interfacial behavior is explored. Furthermore, the prediction of the
interfacial behavior under thermal cycles is provided based on the
current study.
2. Materials and methods
2.1. Material preparation
The Canadian pine, which is widely used in construction in-
dustry, was chosen in the experiment. All wood samples were har-
vested from one single tree and at sawn in order to minimize the
extraneous variability. The wood samples were kiln-dried and then
conditioned in the environmental chamber at 23
C and 10% relative
humidity. After conditioning, a moisture content of about 13% was
achieved and a density of 492 kg m3 were recorded. The average
tensile strength and the average tensile modulus were measured
as 34.3 MPa and 8.9 GPa respectively according to the American
Society for Testing and Materials (ASTM) D4442 standard.
The CFRP-wood composite was fabricated by attaching a uni-
directional CFRP sheet onto the surface of the wood beam. The
external reinforcement used in this research is unidirectional CFRP
sheet with a thickness of 0.167 mm. The coupon tensile test of CFRP
was conducted to obtain the tensile properties along the
longitudinal direction according to the standard ASTM D3039. The
tensile strength and the tensile modulus were measured as
3690 MPa and 234 GPa respectively. The maximum strain which
CFRP can sustain was 1.58%. The attachment was achieved using a
commercial epoxy adhesive provided by the Sika Company. The
epoxy is composed of two parts including base resin and curing
agent. The tensile strength and the tensile modulus of epoxy after 7
days curing were 55 MPa and 1.7 GPa respectively. The attaching
procedures include surface treatment of wood and CFRP, epoxy
application, parts joining and curing. The surface treatment in-
cludes methylated spirit cleaning that removes grease from the
CFRP sheet and knife planing that removes impurities on the wood
surface. Immediately after the knife planing, the epoxy adhesive
was smeared onto the wood surface in case of fresh wood oxida-
tion. Subsequently, the CFRP sheet was placed to wood beams
following the alignment that the ber directions of two materials
were parallel. A steel bar was then used to sweep along the CFRP
sheet for removing air gaps and squeezing out the excessive epoxy.
Afterwards, an additional layer of epoxy was brushed on the CFRP
sheet and a layer of plastic wrap was used to cover the CFRP. Uni-
form load was applied onto the upper layer for 24 hours to ensure a
close contact between the two layers. Samples were then put in the
laboratory environment for 7 days for epoxy curing. A thickness of
0.3 mm epoxy adhesive was achieved after the attachment. In this
experimental program, this bonding process is consistent for all
CFRP-bonded wood samples. A schematic diagram of CFRP-bonded
wood shear sample is shown in Fig. 1(a). The size of wood blocks
used was 420 mm  75 mm  75 mm (length  width  depth).
The CFRP bonding dimension was 320 mm  50 mm
(length  width).
A total of 12 CFRP-bonded wood samples were prepared. The
designed temperature levels refer to 5, 20 and 50
C, which
represent the cold, moderate and hot temperature circumstance
that wood structures may suffer during service life. In order to
minimize the effect of moisture, the relative humidity for three
temperature scenarios was set as 10% consistently. The constant
level of temperature was maintained through an environmental
chamber where the relative humidity can also be controlled. For
each temperature level, four samples were prepared, conditioned
and tested. After conditioned at the investigated temperature levels
for 12 weeks, all samples were taken out and 5 strain gauges were
bonded to the bonding area to measure the strain variations of CFRP
during single shear pull-off test. The size of strain gauge was
5 mm  3 mm and the strain gauges were evenly distributed from
free end to loading end of CFRP.
2.2. Nondestructive evaluation of CFRP-wood composite with
acoustic-laser technique
Due to the advantages of low-cost, relatively easy to use, highly
reproducible, fast implementation, and remote inspection, the
acoustic-laser technique was employed in this research to evaluate
the bonding of CFRP-wood composite against the temperature ef-
fect. In this technique, a loudspeaker was used to provide the
acoustic excitation towards the CFRP-wood sample and a laser
beam was employed to characterize the vibration of the specimen.
Meanwhile, a photoreceiver was used to collect the optical signals
carrying the vibration information. The collected optical signals
were converted into the electrical signals which can be further
digitalized by a data acquisition system. In order to evaluate the
entire interfacial bonding area, the measurement points were
distributed on the CFRP surface in a matrix of 3 rows  5 columns.
Triangulation and linear interpolation were adopted to generate
the contour plot of the electrical signals. The amplitude of the
electrical signals indicates the level of bonding deterioration. The
 L.-h. Tam et al. / Composites Part B 109 (2017) 227e237
Fig. 1. The schematic diagram of (a) CFRP-bonded wood shear sample; (b) single shear pull-off test setup: the wood substrate is kept xed by a self-developed instrument, and the
CFRP sheet is subjected to a shear force by a load cell to investigate the CFRP-bonded wood interface after conditioned at various temperature levels.
deterioration of bonding can cause an obvious signal in such defect
area, due to the strong vibration behavior. The results of the defect
detection can be compared with the failure mode observed from
the mechanical test of the temperature-conditioned samples, so as
to demonstrate the effectiveness of the acoustic-laser technique for
investigating the temperature effect on CFRP-wood composite.
2.3. Instrumentation for mechanical test
The single shear pull-off test was conducted to characterize the
interfacial behavior of CFRP-wood samples after conditioned at
various temperature levels. The single shear pull-off test setup is
shown in Fig. 1(b). The pulling load was applied vertically. The
samples were tested under displacement control at a rate of
0.2 mm min1 until failure [26]. Two linear variable displacement
transducers (LVDTs) were placed at both sides of the loading end to
measure the CFRP elongation. During the test, the applied force, the
elongation from LVDT and the strain variations from strain gauges
were simultaneously recorded by the TDS 530 Data Logger. The
peak load (Pmax) recorded during the shear test can be used to
calculate the interfacial fracture energy (Gf,exp) of the CFRP-wood
composite by using Eq. (1), which is derived from a model for the
shear stress-slip relation [27,28],
2
Pmax
Gf;exp
2EFRP tFRP b2FRP
where EFRP denotes the elastic modulus of the CFRP sheet, tFRP
denotes the bonding width of the CFRP sheet, and bFRP denotes the
bonding thickness of the CFRP sheet.
3. Molecular dynamics simulations
Together with the experimental program, the mechanism of the
temperature effect on interfacial behavior of CFRP-wood composite
is investigated by MD simulations. As reported, the interfacial
adhesion between CFRP and epoxy is strong while the epoxy-wood
adhesion is relatively weak. Therefore, the epoxy-wood interface is
considered as the major concern in the interface integrity of the
CFRP-bonded wood system [24,29]. The computational shear test is
adopted for measuring the fracture energy of the epoxy-wood
bonded system at various temperature levels. Furthermore, an
examination of the material behavior of epoxy-wood system gives
some implications on the temperature-affected interfacial fracture
229
mechanism at the molecular level.
Wood material features a hierarchical structure that derives its
mechanical behaviors fundamentally from the microscopic cell wall
structure [30e32]. The wood cell wall is the structural element
common to all wood species, which consists of multiple layers of
different thicknesses, relative composition of cell wall constituents
and distribution of microbril angle (MFA), each playing an
important role in wood mechanics, as shown in Fig. 2(a). In each
layer, cellulose microbrils are generally arranged helically to the
longitudinal axis at an MFA, and interconnected by an amorphous
matrix of hemicellulose and lignin. In general, the middle layer of
secondary cell wall (i.e. the S2 layer) is the thickest with the most
consistent distribution of MFA, and is considered as the layer
contributing signicantly to the axial mechanics of the wood cell.
Here, the wood material is represented by the cell wall structure
originated from the S2 layer. The dimension of cell wall constitu-
ents is generally over few tens of nanometers [33,34], which ex-
ceeds the computational capacity by using atomistic MD
simulations. Coarse-grained (CG) MD can be of great use to model
molecules at this particular length scale in a reasonable timespan
while preserving the molecular origin of the deformation behavior.
The mesoscale model of wood cell wall and epoxy material has
been developed in previous studies [30,32,35]. The wood cell wall
model originated from the S2 layer consists of cellulose microbrils
embedded in a polymer matrix of hemicelluloses molecules, as
(1)
shown in Fig. 2(b). Lignin possesses a three-dimensional network
that lls up the space between cellulose and hemicellulose mole-
cules. As the three-dimensional lignin structure is rather complex,
its CG model cannot be upscaled easily from previously developed
two-dimensional model. Hence, lignin is not included in the wood
cell wall model. Regardless of the lignin content, the only bonding
between the microbrils and the matrix is through the cellulose to
hemicellulose non-covalent interaction. While the actual arrange-
ment of wood cell wall is far more complex, the adopted model
composed of cellulose and hemicellulose is intended to represent
the most fundamental structural and mechanistic features of the
cell wall structure in order to explore what is responsible for the
behavior observed during the experimental shear test. The epoxy
cross-linked structure is represented by a primitive cubic system,
which is formed by connecting the epoxy beads through springs,
where one bead is connected to six neighboring beads, as shown in
Fig. 2(c). Such three-dimensional bead-spring network is analogous
to the mesoscale crystalline silica model, in which one bead is
connected with six neighboring beads by springs [36]. To form the
230 L.-h. Tam et al. / Composites Part B 109 (2017) 227e237

Fig. 2. The schematic diagram of (a) wood cell wall consisted of multiple layers; (b) wood cell wall model consisted of stiff, parallel cellulose microbrils embedded in a matrix of
exible, representative hemicelluloses; (c) epoxy cross-linked structure formed by connecting the epoxy beads through springs with dimensions of 340  150  200 ; and (d)
mesoscale model of epoxy-wood material system with dimensions of 340  150  440 .

epoxy-wood bonded system, the epoxy is put on top of the cell wall hemicellulose molecules are reported in a previous study, which
model with a distance of 10 , as shown in Fig. 2(d). are listed in Tables 1 and 2 for the bonded and non-bonded in-
The detailed interactions in the epoxy-wood system are teractions respectively [30]. For the three-dimensional epoxy
described by a forceeld, which determines the potential energy of network, the development of CG model has been reported recently
all the beads based on their positions and connection information. [35]. The mesoscale model of the epoxy adhesive is represented by
Two constituents are involved in a forceeld, including the func- 7 forceeld parameters, including 1 mass and 4 harmonic param-
tional forms in the energy expression and their parameters. In eters (KT, r0, KB, and q0) for epoxy bead, and 2 Lennard-Jones (L-J)
general, the expression of potential energy (F) comprises a set of parameters ( and s for epoxy to epoxy interaction). In this study,
the bonded and non-bonded interactions, and can be expressed as the equilibrium distance r0 between two epoxy beads is chosen as
shown in Eq. (2), 10 , the same as that of mesoscale cellulose and hemicellulose
molecules [30]. For the epoxy adhesive used in our experimental
program, the density is 1.16 g cm3 provided by the supplier, and
f fT fB fweak the bead mass is calculated as 699 amu at room temperature
X KT X KB 2
X hs12 (20
C). The properties of the epoxy, with cross sectional area,
r  r0 2 q  q0 4 A 100 2 and Young's modulus, E 1.7 GPa at 20
C, are related to
2 2 r
bonds angles pairs
the axial spring energy constant (KT) by using Eq. (3).
s6 i
 (2)
r
AE
KT (3)
where FT is the total axial strain energy, FB is the total bending r0
energy, Fweak constitutes the weak and dispersive interactions
[30,32,35]. The forceeld parameters of CG cellulose and and it is calculated as 2.45 kcal mol1 2 at 20
C. As the

Table 1
Forceeld parameter set for the bonded interactions of the mesoscale cellulose, hemicellulose and epoxy models.

Material Cellulose Hemicellulose Epoxy

Mass (amu) 11,664 324 699

r0 () 10 10 10
q0 (
) 180 180 90, 180
KT (kcal mol1 2) 5
C 3300 45.97 2.81
20
C 3286 45.64 2.45
50
C 3273 45.22 2.02
KB (kcal mol1 rad2) 5
C 50,188 25.19 5.06
20
C 50,000 25.00 4.41
50
C 49,775 24.78 3.63
 L.-h. Tam et al. / Composites Part B 109 (2017) 227e237
Table 2
Forceeld parameter set for the non-bonded interactions between the mesoscale cellulose, hemicellulose and epoxy models.
Interaction Cellulose to cellulose Hemicellulose to hemicellulose
(kcal mol1) 1 6
s () 68.6 2.5
information on the bending rigidity of epoxy molecule is not
available, its bending spring energy constant (KB2) is estimated by
scaling down the previously calculated result of hemicellulose
molecules (KB1) with the ratio of bending stiffnesses, as shown in
Eq. (4).
E2 I2
KB2 KB1
E1 I1
The cross sectional moment of inertia is calculated for the
hemicellulose by assuming a circular cross section with a radius of
3.18 (such that the area is conserved) and using I1 pr4/4, and for
the epoxy, its cross sectional moment of inertia is calculated by
assuming a square cross section with a length of 10 and using
I2 b4/12. KB2 is calculated as 4.41 kcal mol1 rad2 at 20
C. The
energy of epoxy to epoxy interaction can be approximated by using
previously reported value, with 3 kcal mol1, s 8.9 for SU-8
photoresist, and 5 kcal mol1, s 8.9 for lignin in plant cell
wall [32,35]. The parameters for the non-bonded interactions in the
epoxy adhesive are chosen as 4 kcal mol1, s 8.9 by a 12: 6 L-
J potential. Furthermore, another 4 L-J parameters are involved in
the epoxy-wood system for interaction of cellulose to epoxy and
hemicellulose to epoxy. The energy of these interactions can be
approximated using the venerable Lorentz-Berthelot mixing rules
of the L-J parameters. These considerations lead to the forceeld
parameters for epoxy-wood system at 20
C, as summarized in
Tables 1 and 2.
Temperature plays an important role in dening material
properties, which can lead to various forceeld parameters at
various temperature levels. There have been extensive studies to
characterize the effect of temperature on material properties of
cellulose and epoxy. A recent rst-principle investigation shows
that the Young's modulus of cellulose at 500 K is 6 GPa larger than
that at 300 K [37]. Such variation is used to obtain the Young's
modulus of cellulose at 5 and 50
C based on the value at 20
C (i.e.
200 GPa). There has no relevant data in the literature for the
temperature dependence of hemicellulose Young's modulus, and
the variation observed from cellulose is applied to the calculation of
hemicellulose properties at 5 and 50
C. For the adhesive, a pre-
vious MD simulation shows that the Young's modulus of a similar
epoxy decreases of approximately 1 GPa per 100 K temperature
increase [38], which is in accordance with the experimental studies
of different epoxy materials [39,40]. Such variation is used to pre-
dict the epoxy Young's modulus at 5 and 50
C according to the
value at 20
C (i.e. 1.7 GPa). The calculated Young's modulus is used
to obtain the harmonic parameters KT and KB at 5 and 50
C ac-
cording to Eqs. (3) and (4), as shown in Tables 1 and 2. In addition,
the non-bonded interaction parameters may vary at various tem-
perature levels, but it is expected that such variation should be
minor compared to the parameters for the bonded interactions due
to (i) no chemical interaction is involved and (ii) the conditioning
temperature is below the glass transition temperature of either
cellulose, hemicellulose or epoxy.
The cell wall model consists of four layers. In each layer, there
has three cellulose microbrils initially placed in the x-y plane
parallel to the y-axis. The variation of MFA during the shear
deformation is not considered here. The microbrils, each con-
taining 35 particles, are spaced initially at a perpendicular distance
231
Epoxy to epoxy Cellulose to hemicellulose Cellulose to epoxy Hemicellulose to epoxy
4 9 7 5
8.9 8.9 8.9 8.9
of 77 [30]. The hemicelluloses, each with 44 beads, are initially
arranged as the cosine function with an amplitude of 36.5 to span
the space between adjacent microbrils, and along the axis parallel
to cellulose molecules with various phases, so as to enhance the
formation of the connections and loops between microbrils [30].
Four hemicellulose molecules span every gap and another four are
centered over each microbril to provide extra connectivity (i.e. the
(4) same number as the previous study) [30]. The epoxy model is set up
by distributing the 11,760 beads in the 340  150  200 3 cubic
box. These beads are equally separated by 10 , and are connected
with springs to form a covalent network.
In this study, the system is set up using Materials Studio [41],
and MD simulations are performed using the open source code
LAMMPS [42]. A cutoff distance of 80 is used for the non-bonded
interaction during the MD simulations. Periodic boundary condi-
tions are applied in all the three directions, and the vacuum layer
with a thickness of 2000 is set to ensure no interactions between
the mirrored systems. The velocity-Verlet integrator is used in
integrating the equation of motion with a time step of 20 fs. During
the simulation, the epoxy-wood system is subjected to an equili-
bration scheme with a control of the thermostat temperature that
can speed up the equilibration process and relieve the residual
stress inside the structure. Specically, the system is rst relaxed at
absolute zero temperature for 2 ns in the microcanonical (NVE)
ensemble with constant number of particles, volume, and energy in
the system. Subsequently, the system is equilibrated in the ca-
nonical (NVT) ensemble with constant number of particles, volume,
and thermostat temperature, which corresponds to the constant
temperature experiments. The thermostat temperature imposed
during the NVT equilibration is gradually ramped up from absolute
zero temperature to 600 K with an increment of 100 K, and then
gradually decreases down to 300 K, to allow adequate uctuation
and relaxation of the structure. At each thermostat temperature,
the equilibration runs for 2 ns. After that, the system is equilibrated
at the three investigated temperature levels for 10 ns in the NVT
ensemble individually. Finally, the bottom layer of the wood cell
wall is restricted in motion to mimic the xed boundary condition,
and a 10 ns NVT equilibration is carried out before the shear
simulation. It should be noted here that the thermostat tempera-
ture in the simulations is an indicator of molecular motion in-
tensity. The temperature is controlled by Nose
-Hoover thermostat
[43]. The equilibrium of the simulated system is identied by
examining the root-mean-square displacement (RMSD) of the
beads in the systems, which reaches a constant level at the end of
the equilibration.
The interfacial fracture energy of the epoxy-wood system is
investigated by employing the steered molecular dynamics (SMD)
approach [44e48]. In the simulation, the epoxy model is sheared
off the wood cell wall substrate by applying a steering force
generated by a stiff spring tethered to the top layer of the epoxy, as
shown in Fig. 2(d). The potential generated by the harmonic spring
has the form: Usmd(t) 1/2k[vt  (R(t)  R0)]2, where k is the spring
constant, v is the pulling rate, R0 is the initial equilibrium position of
the center of mass (COM) of the epoxy top layer and R(t) is the
current position of the COM of the epoxy top layer at time t. Each
bead is individually subjected to a restoring force with a magnitude
of k[vt  (R(t)  R0)]mi/m, where mi is the mass of the epoxy bead
232 L.-h. Tam et al. / Composites Part B 109 (2017) 227e237
and m is the total mass of the epoxy top layer. This can effectively
constrain the COM of the epoxy top layer, while allowing relaxation
processes to occur within the epoxy structure during the shear
simulation. For the CG epoxy model with dimensions over few tens
of nanometers, the strain variations between the two ends caused
by the shear-lag effect should be very small. Therefore, the pulling
rate v of the epoxy top layer is kept constant and is selected to be
0.5 m s1. The pulling force is parallel with the cellulose microbrils
and the spring constant k is chosen to be 200 kcal mol1 2. The
work done in detaching the epoxy from the wood cell wall is
averaged over several congurations based on Jarzynski's equality
[49e51], which yields an estimate of the potential of mean force
(PMF) of the epoxy-wood system. The pulling rate is chosen to be in
the regime where the PMF measurement is observed to be inde-
pendent of the pulling rate. The fracture energy (Gf,sim) is obtained
by taking the free energy difference between the PMF at the
equilibrium state Peq and the fully detached state Pde at a large
distance, which is equal to the plateau value of the PMF divided by
interfacial area A, as indicated in Eq. (5).
PMFplateau
Gf ;sim DP Pde  Peq
A test, the detachment of the CFRP sheet from the wood beam can be
4. Results and discussions
4.1. Bonding assessment in CFRP-wood composite with acoustic-
laser technique
The contour plots of the measured electrical signals of the CFRP-
wood samples under various temperature levels are shown in
Fig. 3. As mentioned previously, the amplitude of the electrical
signals obtained by the acoustic-laser technique indicates the in-
tensity of vibration over the CFRP surface. Defects can result in the
increase in the vibration amplitude and the consequential augment
of electrical signals. In 5 and 20
C cases, it is found that the
signals over the entire CFRP surface are weak before and after
temperature exposure. This suggests that both the low
temperature 5
C and the room temperature 20
C have little
inuence on the interfacial bonding in CFRP-wood composite.
However, the electrical signals measured from the sample are
amplied after conditioning the high temperature level. Mean-
while, the high amplitude of the electrical signal is primarily
Fig. 3. Contour plots of the measured electrical signals of the CFRP-wood samples after
subjected to various temperature levels: the electrical signals are weak at 5 and 20
C
cases and strong at 50
C case, which indicates the detrimental effect of elevated
temperature on the interfacial bonding.
observed at the edge of bonding area. The possible reason for this
phenomenon is that high temperature elevates the molecular
movement of the bonding layer, which is more likely to occur at the
boundary of the CFRP surface. Under the acoustic excitation, such
defect areas have stronger vibration which can be illustrated by the
measured electrical response.
4.2. Experimental interfacial behavior of CFRP-wood composite
The interfacial fracture energy is an indicator of the bonding
strength between the CFRP sheet and the wood substrate. As shown
from the bar chart in Fig. 4, the interfacial fracture energy of
the 5
C case is the highest, followed by the 20
C case and the
lowest value is found in the 50
C case, indicating that the bonding
strength of the CFRP-wood interface is severely reduced after the
composite is exposed to high temperature level. The moisture
contents of the wood beams are about 11% in 5 and 20
C cases,
while the value decreases to about 5.4% in the 50
C case. The dif-
ference in the moisture content reects the different diffusion
behavior of water inside the wood beam, i.e. water is likely to come
out from the heated wood beam in the 50
C case. After the shear
(5)
observed, and the photos showing the two detached pieces are
shown in Fig. 5. The fracture patterns of the CFRP-wood composite
can be classied into two types: one is the wood delamination and
the other is the CFRP-wood separation. From the photos, it is
noticed that the wood delamination is a common and major frac-
ture pattern, while the CFRP-wood separation is more obvious in
the 50
C case compared to the other cases. Consistent with the
comparison of the interfacial fracture energy, the distinguished
fracture patterns imply that the bonding of the CFRP-wood de-
teriorates in response to high temperature level. Such observation
agrees well with the result from the acoustic-laser technique, as
discussed in the previous section. The coherent results from the
mechanical tests (destructive) and near-surface detection (nonde-
structive) further reinforce that the deterioration of interfacial
behavior is caused by the high temperature.
4.3. Simulated interfacial behavior of epoxy-wood system
The interfacial behavior of the CFRP-wood samples under
various temperature levels have been characterized by the exper-
imental program, and the mechanism of temperature effect can be
probed by MD simulations. After structural relaxation, the
Fig. 4. The experimental interfacial fracture energy of CFRP-wood samples after sub-
jected to various temperature levels.
 L.-h. Tam et al. / Composites Part B 109 (2017) 227e237
Fig. 5. The failure modes of CFRP-wood samples after subjected to temperature levels
of (a) 5
C; (b) 20
C and (c) 50
C for 12 weeks. The interfacial deterioration is
indicated by the circles. The wood delamination is a major fracture pattern among
these three cases, while the interfacial deterioration at 50
C is more serious compared
to 5 and 20
C cases.
equilibrated conformation of the epoxy-wood system at the three
temperature levels is shown in Fig. 6. The epoxy layer is well
aligned in parallel to the surface of the wood cell wall, which im-
plies a good afnity of epoxy to wood substrate. The wood cell wall
Fig. 6. The equilibrated conformation of epoxy-wood system: (a, b) at 5 and 20
C, the epoxy layer is well aligned in parallel to the surface of the wood cell wall; (c) at 50
C, the
epoxy layer fails to maintain the primitive cubic system, as the forceeld parameters of the bonded interactions are smaller due to the material deterioration at high temperature.
233
can maintain the spacing between the cellulose microbrils, so that
the density of the cellulose-hemicellulose composite at the three
temperature levels is relatively the same before the shear simula-
tion. Similarly, the epoxy model can maintain the primitive cubic
system after the equilibration at 5 and 20
C, but it changes to a
thin lm structure with irregular shape during the 50
C equili-
bration. Meanwhile, after the 50
C equilibration, the hemicellulose
connecting the top and the second cell wall layers is relatively less,
though starting from the same conguration. Such conformational
change can be due to the fact that at 50
C, the material possesses a
smaller Young's modulus, and thus smaller harmonic parameters,
i.e. KT and KB, which may affect the interfacial behavior of the
bonded material system.
During the shear simulation, the conguration of the epoxy-
wood material system is shown in Fig. 7, where the 5
C case is
used for demonstration. At the initial stage, the epoxy-wood
interface is relatively strong, and the whole system is tilted under
the external loading on the epoxy top layer, as shown in Fig. 7(a). As
the loading continues, the failure initiates in the multilayer cell wall
structure, where the hemicellulose molecules start to detach from
the cellulose microbrils, as shown in Fig. 7(b). Similar phenome-
non has been observed when wood cell wall is subjected to axial
deformation, where the strained wood polymer matrix detaches
from the cellulose microbrils in the plastic region, leading to the
failure of wood cell wall [30,32]. The detachment between hemi-
cellulose and cellulose occurs continuously, and a small portion of
the wood cell wall, mainly the hemicellulose connecting the adja-
cent cell wall layers is highly strained, as shown in Fig. 7(c). After
the epoxy layer is sheared off the wood substrate, some portions of
cell wall molecules are attached to the epoxy layer, as shown in
Fig. 7(d). Such simulation process agrees very well with the pre-
vious shear test observation, where the wood delamination is the
major fracture pattern of the CFRP-wood composite after condi-
tioned at various temperature levels. Meanwhile, for the innitely
large epoxy-wood interface where the system is bonded with the
mirrored images, the detachment undergoes a similar process. The
potential of mean force (PMF) is recorded during the shear simu-
lation at the three temperature levels, and plotted in Fig. 8(a). The
level of the PMF curve for 50
C scenario is the lowest among the
234 L.-h. Tam et al. / Composites Part B 109 (2017) 227e237

Fig. 7. The conguration of epoxy-wood material system during the shear simulation: (a) at the initial stage, the system is tilted under the external loading on the epoxy top layer;
(b) the failure initiates in the cell wall structure, where the hemicellulose molecules start to detach from the cellulose microbrils; (c) the hemicellulose connecting the adjacent cell
wall layers is highly strained; and (d) after the epoxy layer is sheared off the wood substrate, some portions of cell wall molecules are attached to the epoxy layer.

Fig. 8. Simulation adhesion analysis of epoxy-wood system at the three temperature levels: (a) the potential of mean force (PMF) during the shear simulation; (b) summary of the
fracture energy; (c) the second increment of the PMF curve for 5
C case is resulted from the connections through the strained hemicellulose, (d) while the epoxy is nearly
detached from the substrate after it is pulled out at the same distance at 20
C case.

three cases, which means that the energy required to shear the
epoxy off the wood substrate is the minimum. The PMF curves
for 5 and 20
C scenarios are relatively superposed until the epoxy
is pulled out at a distance of about 460 , where the epoxy layer is
still bonded with the wood substrate through the strained hemi-
cellulose at 5
C scenario, while the epoxy is nearly detached from
the substrate at 20
C scenario, as shown in Fig. 8(c) and (d).
Therefore, a larger amount of energy is required to detach the
epoxy from the strained hemicellulose, which leads to the second
increment of the PMF curve for 5
C scenario. Such variation in-
dicates the strong interfacial bonding of the epoxy-wood material
system at 5
C. Based on the obtained PMF curves, the fracture
energy of the epoxy-wood system is calculated according to Eq. (5),
which is 418, 279, and 87 mJ m2 at 5, 20 and 50
C respectively,
as summarized in Fig. 8(b). It is found that the fracture energy
decreases with increasing temperature, which demonstrates that
the interfacial bonding of the epoxy-wood material system is
weakened under the high temperature condition, as identical to the
experimental observations described previously. It is noted that the
fracture energy obtained from simulations is three orders of
magnitude smaller than the experimental result, which is
commonly observed in many existing MD simulation and experi-
mental results [24,52]. As there is no existing measurement for the
non-bonded interactions between the epoxy and wood cell wall at
the molecular scale, the quantitative comparison between simu-
lation results and experiments is not applicable. Furthermore, it is
noted that the trend observed in the MD simulation represents the
most valuable information for the material design and applications,
as the observed trend enables one to focus on the most critical
factors that affect material properties.
The possible reason for the fracture energy variation at various
temperature levels is that material deterioration becomes severe
with increasing temperature. By observing the wood cell wall at the
three temperature levels, it is shown that the crack propagates
more quickly at high temperature. After the epoxy top layer is
pulled at a distance of about 240 , the conguration of the wood
 L.-h. Tam et al. / Composites Part B 109 (2017) 227e237
Fig. 9. The conguration of the wood cell wall after the epoxy top layer is pulled at a distance of about 240 : the delamination of wood cell wall layer (a) is not obvious at 5 oC, (b)
becomes obvious at 20
C, and (c) is more obvious at 50
C, demonstrating the wood deterioration is more severe at high temperature.
cell wall is shown in Fig. 9. It can be observed that the delamination
of wood cell wall layer occurs earlier and more obvious at 50
C,
followed by that at 20
C, and the least at 5
C. Meanwhile, the
amount of hemicellulose that connects the nal separated cell wall
layers is determined as 38, 15 and 6 wt% of the initial model at 5,
20 and 50
C respectively. Such observations demonstrate that the
wood deterioration is more severe at high temperature, similar to a
previous experimental study, where wood property deteriorates
from 23
C to 50
C, by using the compression strength as an in-
dicator [53]. Meanwhile, for the simulation at 50
C, the epoxy
model fails to maintain the primitive cubic system, and the thin
lm structure is relatively weak and less external energy is required
to shear the epoxy layer off the wood substrate. Such conforma-
tional variation denotes the severe epoxy deterioration at high
temperature, as reported in previous experimental, theoretical and
simulation studies [38e40,54e56]. In addition, the potential en-
ergy of the bonded interactions (Fbond) can be used to quantita-
tively demonstrate the temperature effect, where the higher value
indicates the more severe deterioration from the pristine state.
After the detachment, Fbond of the epoxy model is determined as
9,541, 10,435, 137,802 kcal mole1 at 5, 20 and 50
C respectively,
where a similar trend is observed for the wood cell wall model,
which can further demonstrate the severe material deterioration at
high temperature. The constructed epoxy-wood system can show
the variation of material properties at different temperature levels,
by capturing the conformational changes of the wood and epoxy
model through shearing the epoxy off the wood cell wall. Further
investigation can be performed to determine the exact relation
between the material properties of the epoxy-wood material sys-
tem after conditioned at various temperature levels by using
nanoindentation or atomistic force microscope. The difference in
material properties of wood and epoxy at the temperature other
than 20
C can be incorporated in the derivation of forceeld pa-
rameters, in terms of harmonic parameters of the molecules, which
can result in a more robust model construction at different tem-
perature levels.
At the same time, the incompatible thermal expansion within
the composites can induce thermal stress in the bonded system,
and affect the associated mechanical performance. In the CG
simulation, the epoxy and wood cell wall models interact with each
other through the non-bonded interaction. The incompatible
thermal expansion of the bonded materials leads to relative
movements of different molecules along the bonded interface. The
materials after the relative movements can reach the equilibrium
state in our CG model. Due to the non-bonded nature of different
materials, the thermal stress induced by the incompatible thermal
expansion can be redistributed by the material conformational
235
change after the equilibration process. In practice, there is an
interphase region formed between the epoxy and wood, where
both elements are mixed with each other. The incompatible ther-
mal expansion may lead to stress concentration in the interphase
and affect the mechanical performance. With a better under-
standing of the interphase microstructure and properties at various
temperature levels, the investigation of thermal stress effect on the
interphase behavior can be carried out.
The mesoscale epoxy-wood system in the present study does
not comprise water molecules, which can regulate the mechanical
properties of epoxy and wood cell wall [23,57]. As water can exist
within the structure of epoxy and wood, as well as at the epoxy-
wood bonded interface, the water molecules are expected to
soften the bulk materials and affect the interfacial adhesion.
Meanwhile, it is indicated that the water diffusion varies at
different temperature levels, which can affect the non-covalent
interactions between the bonded materials. With the develop-
ment of a proper CG water model, future investigations can be
carried out to obtain the microstructural understandings of the
epoxy-wood system under the coupled effects of water and tem-
perature [58].
4.4. Prediction of the interfacial behavior under thermal cycles
Throughout the paper, discussions on the interfacial behavior of
CFRP-wood material system at different length scales mainly focus
on the effect of temperature in a monotonic manner. Some
important observations can be distilled from these discussions that
provide guidance for predicting the system performance under
thermal cycles. For the material system conditioned at high tem-
perature level, the weakest location is close to the epoxy-wood
interface and a signicant amount of the bonded materials is
degraded. For the system which has not yet been failed at high
temperature level, the properties of the constituent materials
including wood and epoxy can be recovered to a certain extent at
the subsequent cooling period. However, as the material deterio-
ration is generally irreversible, the interfacial adhesion cannot be
fully recovered to the same level as that conditioned at low tem-
perature level. Future study is required to quantify the interfacial
behavior of the material system under thermal cycles. Neverthe-
less, the material system can sustain the interfacial bonding after
subjected to various temperature levels, which further validates the
usage of CFRP in strengthening the wood structures.
5. Conclusion
Experimental tests and molecular dynamics simulations have
236 L.-h. Tam et al. / Composites Part B 109 (2017) 227e237
been performed to investigate the temperature effect on the
interfacial behavior of CFRP-wood composite. After subjected to
high temperature level of 50
C, the bonding between CFRP and
wood deteriorates mainly at the edge of the bonding area, where no
obvious bonding deterioration is observed from the samples
conditioned at 5 and 20
C, as evidenced by using acoustic-laser
technique. Such observation corresponds to the shear test results,
where the fracture pattern of the temperature-conditioned CFRP-
wood composites demonstrates the fracture mode transition:
from the major wood delamination at 5 and 20
C to the pro-
nounced CFRP-wood separation at 50
C. Meanwhile, the interfacial
fracture energy of CFRP-wood samples is quantied by the shear
test and it decreases as the temperature level increases. The
experimental results demonstrate that the interfacial bonding of
the CFRP-wood composite is strong at low temperature and de-
teriorates with increasing temperature. Furthermore, the mecha-
nism of temperature effect is probed by using MD simulations. The
fracture energy of epoxy-wood bonded system is measured by the
shear simulation, which agrees very well with the trend of exper-
imental observation. The conformational change of wood cell wall
and epoxy is observed during the shear simulation at various
temperature levels, where the delamination of wood cell wall is
pronounced and the epoxy changes from the primitive cubic sys-
tem to a relatively weak thin lm structure with increasing tem-
perature. The simulation results demonstrate that the deterioration
of constituent materials is more severe under high temperature,
which is the fundamental mechanism of the temperature effect on
the interfacial behavior of the whole material system. Our current
study successfully demonstrates the effect of temperature on the
macroscopic properties of CFRP-bonded wood system and eluci-
dates the molecular mechanism that alters the structural behavior
of constituent materials at various temperature levels. A suitable
mesoscale water model can be incorporated into the developed
mesoscale model of the epoxy-wood system, which enables the
future study on the mechanism of the coupled effect of water and
temperature on the interfacial behavior. The combination of
experiment at the macroscale and simulation at the nanoscale ex-
emplies a multiscale approach, which is also applicable to char-
acterize the interfacial behavior of other composite material
systems such as FRP-concrete system. It is believed that the mul-
tiscale investigation will be an essential protocol for research in
material science.
Acknowledgements
The authors are grateful to the support from Croucher Founda-
tion through the Start-up Allowance for Croucher Scholars with the
Grant No. 9500012, and the support from the Research Grants
Council (RGC) in Hong Kong through the Early Career Scheme (ECS)
with the Grant No. 139113.
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