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267 1
The Poisson's ratios and Young's moduli of 2D molecular networks having conventional and re-entrant honeycomb forms have been modelled using molecular modelling. Three principle deformation mechanisms were
observed : bond hinging, flexure and stretching. Analytical models have also been developed that can be used to
describe each of these modes of deformation acting either independently or concurrently. A parametric fit of the
force constants in the concurrent analytical model calculations to the molecular model calculations yields good
agreement in the mechanical properties for all the structures studied. Specific trends in the force constants
required to fit the data are observed. Consequently, a force constants library can be compiled and has been
used to predict accurately the properties of more complex variants of the networks. This semi-analytical sub-unit
approach enables a more efficient use of computer-intensive molecular modelling programs.
1. Introduction
This paper considers one example of how the geometric
arrangement of a polymer network may be tailored to
achieve specific macroscopic mechanical properties. The
example considered here is the development of auxetic molecular structures ; polymer networks that exhibit a negative
Poisson's ratio. At the moment this work is in its early stages.
Some research has been published on the design of novel
polymeric networks that exhibit this unusual effect '-' and
some work has been progressed on the synthesis of such netw o r k ~ .Applications
~,~
for such materials have also been identified.7-9 As yet, no molecular structure has been modelled,
synthesised and characterized, but we expect that this will not
be long in coming. The development of a molecular network
with a negative Poisson's ratio is an excellent example of
understanding form to obtain a particular function. The first
examples of structures (as opposed to materials) with auxetic
functionality (the ability to expand laterally when stretched)
are to be found in the analysis of the mechanical properties of
Here, one further attribute other than form
honeycombs.".'
is required to demonstrate a function and that is the mode of
deformation. So, in the first analysis," the form, a hexagonal
honeycomb, was assumed to deform in a particular manner,
by flexure, leading to the mechanical property, a positive
Poisson's ratio. By modifying the form, using a re-entrant
honeycomb (see Fig. l), but maintaining the same mode of
deformation, a negative Poisson's ratio results.
Classical elasticity is not a scale-dependent formulation
and none of the simple analyses of structure that have been
used to predict negative Poisson's ratios contain any scaling
factors. One may therefore assume, naively, that geometric
structures and deformation mechanisms that apply at the
macrostructural level may also apply at the microstructural
and molecular level.
This assumption has been proved, experimentally, in the
microstructural case by the synthesis and testing of a novel
form of auxetic polyethylene.' 2*1 This paper considers the
further use of this approach at the molecular level. Of course,
at some length-scale classical mechanics will break down and
quantum mechanics take over. However, for the polymer networks considered here, classical mechanics is still an ade-
'
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2672
comb forms. The analytical models are based on the networks deforming by hinging, flexure and stretching of the
honeycomb cell walls, with each mode acting independently
of the others in the simplest (single-mode) models. A more
complex (multi-mode) analytical model where all three modes
act concurrently is then developed. Comparison between the
analytical and molecular model predictions of the mechanical
properties of the networks is then made and the results discussed accordingly.
2. Models
In this section we first describe the molecular model used to
predict the Poissons ratios and Youngs moduli of the molecular network structures and then the analytical models. In all
cases expressions for the Poissons ratios and Youngs moduli
are derived.
2.1 Molecular Model
Examples of the earliest conventional and re-entrant molecular network sub-units designed, are shown in Fig. 2(a) and
(b), respectively. The networks consist of branches of acetylene groups joined by benzene rings at the junctions. Each
benzene ring has three polyacetylene arms connected to it.
The connectivity of the polyacetylene arms to the benzene
rings determines the honeycomb geometry. When the arms
are connected to alternate benzene ring carbon atoms the
conventional honeycomb geometry is realised, whereas the
re-entrant structure is produced when the arms are connected
to three adjacent benzene ring carbon atoms. A naming convention has been adopted: (n,m)-flexyne refers to the conventional honeycomb structure, where n and M are the number
of acetylene links on the diagonal and vertical branches,
respectively. (n,m)-reflexyne refers, similarly, to the re-entrant
structure. Hence the sub-units shown in Fig. 2(a) and (b) are
(1,4)-flexyneand (1,4)-reflexyne,respectively.
The mechanical properties of these molecular networks
were determined using the POLYGRAF molecular modelling
programI6 (version 2.20) employing the DREIDING force
field,17 which is a well established package for predicting a
range of properties for polymeric materials. An infinite
system was approximated by periodically extending the
repeat unit in the x and y directions. The energy minimisation process (using the method of conjugate gradients)
described in ref. 2 was adopted in this work. For each structure, minimisations were performed for the undeformed structure and for uniaxial applied loads of kO.5 GPa in each of
the x and y directions. Previous calculations on a wider range
of stress increments have shown that this is sufficient to give
accurate results. Values of Poissons ratio ( v i j ) and Youngs
modulus (Ei) were then evaluated from the stress and strain
data with
vij
= -Ej/Ei
Ei = b i / E i
E~
ci = ln(I/Z,)
(3)
x = 21 cos e
Y = 2(h + I sin 0)
(4)
(5)
2.2.1
VXY
= vy;
cos e x
sin 0 Y
= --
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2673
(7)
and
K , = E, wt3/l
(9)
From eqn. (6) we note that positive Poissons ratios are realised owing to flexure when 8 is positive (conventional
honeycomb) whereas a negative value of 0 (re-entrant
honeycomb) yields negative Poissons ratios.
For an orthotropic material to have a symmetric stiffness
matrix and a positive definite strain energy for static equilibrium we require
vxy
Ey
= F,
sin 8/2
(23)
where F, is the force applied in the x direction which, for unit
thickness in the z direction, is given by
F, = 0, Y
(24)
= v y x Ex
and
I v x y I d (EJE,)
Similarly,
sin 0 Y
cos e
vyx = --
(12)
and
and
Ivxy I
= (EJEy)2
(13)
Hence the flexure model satisfies the requirements of a symmetric stiffness matrix [eqn. (lo)] and a positive strain energy
Ceqn. (1 113.
2.2.2 Hinging Model
We now consider the conventional and re-entrant honeycombs shown in Fig. 1 deforming by hinging of the honeycomb cell walls, i.e. by varying the honeycomb angle 0. From
eqn. (4) and (5) we have
dX
-21 sin 0 d8
(14)
dY = 21 cos 0 d8
(15)
The increment of true strain in the x direction is defined by
(16)
dE, = dX/X
with a similar expression for the y direction. In the case of an
x-directed load the Poissons ratio is defined by
-d~,,/d&,
(17)
which holds for non-linear as well as linear elastic behaviour.
Giving, from eqn. (4), (5), (16) and (17):
vXy =
cos 0 x
sin 8 Y
To derive the Youngs moduli due to hinging we introduce
a hinging force constant Kh defined in the usual manner by
vxy = --
M = Kha
(19)
M = IF
(20)
=1
dF/Kh
(21)
=2
cos
aY/ah = 2
(30)
(3 1)
a Y / a l = 2 sin 8
(32)
The changes in the unit-cell lengths due to infinitesimal
increments ds, and ds, in the lengths 1 and h, respectively are
then
d x = (ax/azyds,
(33)
=0
(35)
(36)
dY = 2 sin 8 ds,
and hence the Poissons ratio vXyis
(37)
dX
=2
VXY =
-sin 0 X
cos e Y
--
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2674
K , = E,wt/s
(41)
For honeycombs consisting of homogeneous or uniform
material then s = I (and ds = ds,) in the case of the diagonal
arms at angle 8. However, as will be shown, in the stretching
model the molecular structure is more important than it was
in the hinging and flexure models. It becomes necessary to
consider which parts of the honeycomb network undergo
stretching. Molecular model calculations (see Section 2.1)
were performed for (2,2)-flexyne for stresses of -2.0, 0 and
+2.5 GPa applied along the y direction. It was found that ca.
62.5% of the total extension of the vertical arms was due to
extension of the bonds connecting the acetylene arms to the
benzene rings. A further ca. 19% of the extension was due to
distortion of the benzene rings themselves, with only ca. 19%
of the extension due to deformation of the acetylene
branches. In other words, ca. 80% of the extension of the
honeycomb arms was found to be related to the benzene ring
junctions (benzene ring and connecting bond). Hence, the
length s in eqn. (41) may not be directly related to either I or
h since the molecular structure introduces inhomogeneity
into the material forming the honeycomb networks on this
length-scale. As a first approximation then, we neglect acetylene branch elongation and consider all the extension in the
stretching model to be due to the benzene ring and connecting bond. Hence, since there are equal numbers of benzene
ring junctions for the vertical and diagonal arms (two) in all
cases, then s is the same in both arms and, therefore, from
eqn. (41) the stretching force constant for both types of arm is
equal.
In the case of an x-directed load, the force applied along
one of the diagonal honeycomb arms is given by
and we have
s = s,
(43)
where s, is the active length (i.e. benzene ring junction) of the
diagonal arm. From eqn. (39), (42) and (43) we have
(44)
= ( Y COS
8/K,X) do,
(45)
and from eqn. (26) and (45) the Youngs modulus in this case
is
(48)
(49)
= Xo,
(50)
(47)
(52)
(53)
dX
= (X
cos 8 sin 8 Y
(2 + sin e)
(54)
= [X(2
+ sin
8)/K,y3 do,
(55)
K,
y
(2 + sin 8) x
From eqn. (38) and (54) we notice that the stretching model
predicts negative Poissons ratios when 8 is positive, whereas
positive Poissons ratios are realised for negative values of 8.
In other words, the stretching model predicts the opposite
sign of Poissons ratio to the flexure and hinging models. We
also note from eqn. (38), (46),(54) and (56)
vXyE , = v,,E , = -K , sin 8/[cos 8(2
+ sin
8)]
(57)
(58)
and
(EJEy)l = [(2
+ sin
dX = dXh + dX,
+ dX,
(59)
where dX,, dX, and dX, are the incremental changes in X in
the hinging, stretching and flexure models, respectively. Similarly, the change in Y is given by
dY = dYh + dY, + dY,
(60)
Consider the case of an x-directed load. We have for the
flexure model
dX,
= (YZ
(61)
(62)
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2675
In the case of the hinging model we find from eqn. (14), (15)
and (25)
dxh
= (Y1
dY, = -(Y1
(63)
(64)
= ( Y COS
8 / K s )do,
(65)
(66)
Substituting eqn. (61), (63) and (65) into (59) gives the total
change in X :
(67)
where Khf is a function of the hinging and flexure force constants, defined by
Khfl = 12(K,
+ K , )
(68)
(69)
Eqn. (16) (and the de, equivalent), (17), (26), (68) and (69) give
a Poissons ratio v,, of
vxy
- 11 X
sin 8 cos O[(Ks/Khf)
[(K$KM)sin2 8 + 60s 01 Y
(70)
Ey
= VyxEx
-
and, therefore
(74)
3. Results
3.1 Molecular Model Data
Molecular model calculations were performed on a total of
12 structures with n = 1 or 2, 2 < rn d 8 and 8 = +3W. For
each structure, energy minimisations were performed for the
undeformed (zero stress) configuration and with uniaxial
stresses of k0.5 GPa applied in each of the x and y directions. Previous calculations on a wider range of stress
increments have shown this to give accurate results. The
Poissons ratio and Youngs modulus data were then calculated following the procedure outlined in Section 2.1. In most
cases different values of each elastic constant are realised for
tension and compression. This has been discussed elsewhere,
where strain-dependent effects have been considered.
However, in this paper we are concerned only with the elastic
moduli of the undeformed state (although the molecular and
analytical models can be used to calculate strain-dependent
mechanical properties) and so the average of the values due
to tension and compression will be compared to the analytical model calculations.
In Table 1 we present the average values of the elastic
moduli calculated from the molecular model for each structure, with an error estimated from the difference between
tension and compression. We also show the calculated undeformed unit-cell lengths for each structure. For reasons to
become apparent later, the data due to loading in the x direction for the (2,rn)-reflexyne structures were not averaged (i.e.
tension and compression in the x direction were considered
separately for these structures). The v,, E , us. vyx E x data,
evaluated from the average elastic moduli in Table 1, are
plotted in Fig. 3. With the exception of the data point corresponding to compressive loading in the x-direction for (2,5)reflexyne, the data are scattered about the equality line within
the calculated uncertainties. Hence the molecular model data
satisfy the requirement of a symmetric stiffness matrix [eqn.
(lo)]. Furthermore, the data are grouped into four clusters
with each cluster characterised by the value of n and 8 [i.e. (n,
8) = (1, +30), (1, -30), (2, +30) and (2, -30)]. This will
be discussed later.
It is readily shown that the data in Table 1 also satisfy the
condition of a positive definite strain energy for static equilibrium [eqn. (1l)].
el
3.2 Comparison of Analytical Models with Molecular Model
and
I v,, I -= (EX/E,)
(75)
The expressions for the elastic moduli involve the unit-cell
dimensions X and Y which are given by eqn. (4) and (9,
respectively, and are dependent on the honeycomb angle 8
and the cell-wall lengths h and 1. In order to relate X and Y
to the molecular networks it is necessary to determine h and 1
in terms of the molecular dimensions. We define A and B to
be the acetylene and benzene junction lengths defined in
Fig. 2(a). A is simply the length of one acetylene link. B/2 is
the sum of the radius of the benzene ring and :he length of
that part of the connecting bond not associated with an
acetylene link [i.e. where most of the stretching is found to
occur, see Section 2.2.3 and Fig. 2(a)]. Hence
l=B+nA
(76)
h=B+rnA
(77)
[(vxy/tan
and
exy/x)
-k
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TaMe 1 Average Poisson's ratios (v,, and vyx)and Young's moduli [ E x and E, (GPa)] calculated from the molecular model calculations.
Undeformed unit-cell lengths Xoand Yo(A) are also presented
structure
vxY
VYX
(12)-flexyne
( 1,4)-flexyne
(1,6)-flexyne
(2,2)-flexyne
(2,4)-flexyne
(2,6)-flex yne
( 1,4)-reflexyne
(1,5)-reflexyne
( 1,6)-reflexyne
(2,5)-reflexyne
0.46 [6]
0.32 [3]
0.24 [3]
0.85 [2]
0.60[4]
0.47 [2]
-0.29 [8]
-0.29 [S]
-0.22 [S]
-0.69"
- 1.04'
-0.72"
-0.88'
-0.50"
-0.Mb
0.696 16)
0.9 [l]
0.99 [4]
0.84 [S]
1.11 [S]
1.33 [4]
-0.29 [2]
-0.386 [2]
-0.42 [3]
-0.53 [4]
(2,6)-reflexyne
(2,8)-reflexyne
-0.70 [3]
-0.902 [2]
EX
EY
XO
YO
75 c41
56.2 [4]
45 c13
30 C5l
23 c21
19 c41
124 [63
95 c11
84 c41
57.4"
44.7'
35.8"
35.8*
31.4"
31.5'
120 [lo]
160 [lo]
220 [40]
30 c31
42 c41
55 c41
110 [lo]
116 [6]
140 [lo]
21 c41
11.4709
11.4735
11.4671
15.6314
15.5975
15.6375
11.7017
11.7102
11.7151
15.8858
24.6685
34.2045
43.7892
27.0193
36.6377
46.1 108
21.3666
26.1698
30.9691
23.8009
31 c31
15.9271
28.6706
40 ClOl
15.9098
38.1895
Numbers in square brackets are uncertainties in least significant figures. In the case of the (2,m)-reflexyne structures under loading in the x
direction actual values calculated due to compression' and tensionb are quoted (see text).
"
-60
-60
-40
-20
I
0
20
40
60
80
vwEV IGPa
F'ig. 3 v,, E , 0s. vyxEx from the molecular model calculations.
Uncertainties are calculated from the deviation of the elastic moduli
in tension and compression from the average value. 0,
(1,m)-flexyne;
A, (2,m)-flexyne, 0,
(2,mbreflexyne (tension in x direction); V,(2,m)reflexyne (compression in x direction) and 0 ,(1,m)-reflexyne.
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2677
Table 2 Mean force constants and B / A [see text and Fig. %a)] data library for concurrent analytical model evaluated from parametric fits to
molecular model Poisson's ratio and Young's modulus data for (n,m)-flexyne and (n,m)-reflexyne
1
1
2
2"
2b
+ 30
- 30
+ 30
5.6 C1.21
2.83 C0.57)
20.7 [6.8]
8.9 [1.9]
37.7 C9.41
- 30
- 30
358 [56]
281 [57]
320 [llo]
173 [58]
697 [41]
65.1 C9.11
101 [20]
15.6 C1.91
19.1 C4.81
19.1 C4.8)
1.776 [0.017]
1.776 [0.017]
1.776 [0.017]
1.776 [0.017]
1.776 [0.017]
" Values for loads applied in y direction or compressive loads in x direction. Values for tensile load applied in x direction. Numbers in square
brackets are the estimated standard deviation in the mean value.
Table 3 Analytical model Poisson's ratio calculations for (n,m)-flexyne and (n,m)-reflexyne structures
Downloaded by Universidade do Minho (UMinho) on 02 October 2012
Published on 01 January 1995 on http://pubs.rsc.org | doi:10.1039/FT9959102671
concurrent
structure
(1,2)-flexyne
(1,4)-flexyne
(1,6)-flexyne
(2,2)-flexyne
(2,4)-flexyne
(2,6)-flexyne
( 1,4)-reflexyne
( 1,5)-reflexyne
(1,6)-reflexyne
(2,5)-reflexyne
(2,6)-reflexy ne
(2,8)-reflexyne
VXY
0.43 [ 5 ]
0.31 [4]
0.24 [3]
0.83 [5]
0.61 [4]
0.49 [3]
-0.30 [6]
-0.24 [5]
-0.21 [4]
-0.77 [6]"
-1.04 [31b
-0.64 [5]"
-0.87 [2]'
-0.48 [4]"
-0.65 [21b
stretching
hingindflexure
vYx
VXY
VYX
VXY
VYX
0.66 [8]
0.9 [l]
1.2 [2]
0.83 [5]
1.13 [7]
1.42 [9]
-0.33 [7]
-0.41 [9]
-0.5 [l]
-0.58 [5]
-0.27
-0.19
-0.15
-0.33
-0.25
-0.20
0.32
0.26
0.22
0.39
-0.41
-0.57
-0.73
-0.33
-0.45
-0.57
0.35
0.43
0.5 1
0.29
0.81
0.58
0.45
1.oo
0.74
0.59
-0.95
-0.78
-0.66
- 1.16
1.24
1.72
2.20
1.oo
1.36
1.70
- 1.05
- 1.29
- 1.53
-0.87
-0.69 [6]
0.32
0.35
-0.96
- 1.04
-0.92 [8]
0.24
0.46
-0.72
- 1.39
Concurrent model calculations employ K J K , library of Table 2. Molecular model Y / X values were employed in all analytical model calculations. " Compression in x direction; tension in x direction. Numbers in square brackets are the estimated uncertainty in the least significant
figures.
'
(1,6)-flexyne
(2,2)-flexyne
(2,4)-flex yne
(2,6)-flex yne
(1,4)-reflexyne
(1,5)-reflexyne
(1,6)-reflexyne
(2,5)-reflexyne
(2,6)-reflexyne
(2,8)-reflexyne
EJGPa
Ey/GPa
77 c11
56 c11
43.6 [0.8]
31 c21
23 c11
18 c11
110 [lo]
86 c91
73 C81
39 171"
46 [8Ib
32 [6]"
38 [7Ib
24 [4]"
29 [5Ib
119 [2]
166 [3]
212 [4]
31 C2I
42 c31
53 c31
120 [lo]
140 [20]
170 [20]
29 c51
35 C61
47 C81
'
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2678
and E, remain the same as for the simpler structures, i.e. eqn.
(70) and (71), respectively. However, the unit-cell lengths ratio
to be employed in these equations for the stabilised structures
is now
1.2
0.8
Y - (2[(B/A)+ rn]/[(B/A)+ n]
-
0.4
;0.0
-
._
-0.8
-1.2
1.6
- 1.6 - 1 . 2
0.4 0.8
1.2
1.2
0.8
.-
0.4
0.0
s
a
v
+ sin 01
(81)
s2 -0.4
cos
Si
-0.4
-0.8
1.2
1.6
Fig. 4 (a) Concurrent analytical model vxy us. molecular model vxy
for (n,m)-flexyne and (n,m)-reflexyne structures. (b) Concurrent analytical model vyx us. molecular model vyx for (n,rn)-flexyne and (n,m)reflexyne.
model vxyE , us. vyx E x data are grouped into four sets according to their (n,8) combination (Fig. 3). From eqn. (74) we see
that ~ , , E , ( = v , ~ E is
~ )dependent on K,/K,, K, and 8 only,
and is independent of Y / X . Therefore, the concurrent analytical model predicts the value of v x y E y to be constant for a
given (n,O) combination, irrespective of m, as observed in the
molecular model.
3.3 Model Predictions for More Complex Networks
Attempts to synthesise networks of the type so far discussed
indicate that one or more benzene rings need to be incorporated into the vertical branches in order for the networks to
remain in a stable configuration.2'*22The force constants
trends established in this paper indicate that the mechanical
properties of these more complex networks can be modelled
to a reasonable degree of accuracy by the concurrent analytical model. For example, we consider here the addition of an
extra benzene ring, midway along the vertical arms [referred
to here as stabilised (n,m)-flexyne and stabilised (n,m)reflexyne, where m is now the number of acetylene links
between a junction benzene ring and the non-junction
benzene ring in the vertical branches].
Incorporating an extra benzene ring into the vertical polyacetylene branches introduces an extra component of stretching into the vertical branches. Following the procedure
outlined in Section 2.3, the elastic constants of stabilised networks can be derived. It is found that the expressions for vXy
vyx
E,
Ks
Y
-
+ + sin2 81 x
[ ( K ~ / K ~ ) c8o s 4
~
(82)
(83)
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20
40
60
80
100
120
140
Edmolecular modelling)/GPa
m
Q)
160
0
m
m
80
40
l
u
i
40
80
120
160
200
240
280
Ej(molecular modelling)/GPa
Fig. 5 (a) Concurrent analytical model E , us. molecular model E x
data for (n,rn)-flexyne and (n,rn)-reflexyne structures. (b) Concurrent
analytical model E y us, molecular model E y data for (n,rn)-flexyne and
(n,rn)-reflexyne structures.
4. Discussion
We have modelled 2D molecular networks based on conventional and re-entrant honeycomb cells, using molecular modelling and analytical modelling techniques. The mechanical
properties of these molecular networks are determined by
Table 5 Concurrent analytical model and molecular model undeformed unit-cell lengths ratio, Poisson's ratio and Young's modulus data for
stabilised (n,rn)-flexyne and (n,rn)-reflexyne structures
model
structure
y/x
concurrent
analytical
stabilised (1,l)-flexyne
stabilised (1,l)-reflexyne
stabilised (2,2)-flexyne
stabilised (2,2)-reflexyne
2.8868
1.7321
2.8868
1.7321
0.32 [4]
-0.31 [7]
0.50 [3]
-0.66 [6]"
-0.90 [2]b
molecular
stabilised (1,l)-flexyne
stabilised (1,l)-reflexyne
stabilised (2,2)-flexyne
stabilised (2,2)-reflexyne
2.8896
1.7377
2.8933
1.7335
0.34 [l]
-0.36 [l]
0.49 [4]
- 0.85"
-0.82'
VXY
EJGPa
E,/GPa
0.7 [l]
-0.22 [ S ]
1.3 [l]
-0.54 [6]
58 c11
110 [lo]
19 c11
34 [6]"
40 [7ib
122 [6]
80 [lo]
47 c41
27 [GI
0.74
-0.24
1.26
-0.67
59 c21
120 [20]
19 c31
31"
43'
123 [4]
90 [lo]
49 c71
27 P I
vYx
[l]
[l]
[S]
[S]
" Compression in x direction; ' tension in x direction, Numbers in square brackets are estimated uncertainty in least significant figures.
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5. Conclusions
The mechanical properties of 2D molecular networks, having
either positive or negative Poisson's ratios, have been calculated using molecular modelling and analytical modelling
techniques. The molecular networks are based on conventional and re-entrant honeycomb sub-units and consist of
polyacetylene branches connected by benzene rings at the
junctions. An analytical model employing flexure, hinging
and stretching modes of deformation acting concurrently has
been found to produce excellent agreement with the molecular model Poisson's ratio and Young's modulus data when a
parametric fit of the force constants governing these deformation mechanisms is performed. The force constants required
to fit the concurrent analytical model to the molecular model
are found to follow certain trends, being dependent on the
number of acetylene links in the diagonal branches (n)and on
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