Attachment 0-2

2
DELIVRABLE D.1.1
MODA: MODELING DATA-MODELS & INPUT/OUTPUT DATA

REQUIRE
Lead Authors (Org) P. Asinari (POLITO), Patrick de Luca (ESI); M. M. Fouinneteau, S.

Bersot (Airbus), H. Koelman (Dow) & Salim Belouettar (LIST),
Contributing Author(s) (Org) L. Adam (e-Xstream), B. Patzak (CTU), M. Petrolo (POLITO), S.
Pricl (UniTS), A. Madeo (INSA).
Reviewers (Org) G. Giunta (LIST) and G. Rauchs (LIST)
Validation (Org) S. Belouettar (LIST)
Deliverable Nature R (Report)
Dissemination level Public
Contractual date of Delivery 31-12-2017 (M12)
Contact Coordinator@composelector.lu
Disclaimer1:
1This document’s contents are not intended to replace consultation of any applicable legal sources or the
necessary advice of a legal expert, where appropriate. All information in this document is provided “as is” and
no guarantee or warranty is given that the information is fit for any particular purpose. The user, therefore,
uses the information at its sole risk and liability. For the avoidance of all doubts, the European Commission has
no liability in respect of this document, which is merely representing the authors’ view.
COMPOSELECTOR, 721105, MODA V3. Released on emmc.info on 30 January 2017

3
Contents
MODA for CASE STUDY #1: Fuselage thermoplastic frame Simulated in project
COMPOSELECTOR .................................................................................................. 4
MODA for CASE STUDY #2: Automotive leaf-spring Simulated in project
COMPOSELECTOR .................................................................................................30
MODA for CASE STUDY #3: Tire with a fixed carcass Simulated in project
COMPOSELECTOR .................................................................................................60
COUPLING & LINKING for all CASE STUDIES Simulated in project COMPOSELECTOR .....75

4
MODA for CASE STUDY #1: Fuselage thermoplastic frame Simulated in project
COMPOSELECTOR
IMPORTANT DISCLAIMER: The project COMPOSELECTOR is about a Business

Decision Support System (BDSS) where different modelling strategies will be
considered, based on their economic relevance. Hence, the present MODA
document describes the most complete modelling scenario with the goal to
explain all modelling capabilities within the Consortium and their logical
interconnections. However, this does not mean that the full modelling
capability will be necessarily used without economic considerations evaluated
by the BDSS. Different modelling options are available by using only sub-parts
of the present MODA scenario.
OVERVIEW of the SIMULATION
In this modelling and simulation activity, a thermoplastic-matrix composite

fuselage frame will be designed and manufactured to replace conventional
airplane frame structure made of Aluminium or thermoset composites. The
1 USER CASE
main objective is the reduction of weight by about 20% without prejudice to
costs.
MODEL 1 ATOMISTIC model (MD)

MODEL 2 MESOSCOPIC model (Dissipative Particle Dynamics - DPD)
CONTINUUM model (solid mechanics of resin & nanofiller +
MODEL 3
CHAIN OF fibers)
2
MODELS MODEL 4 CONTINUUM model (solid mechanics for thermoforming)
CONTINUUM model (solid mechanics of final component, linear
MODEL 5
response)
CONTINUUM model (solid mechanics of final component, non-
MODEL 6
linear response)
PUBLICATION
PEER-
3 N/A
REVIEWING THE
DATA
Model 1: LAMMPS (http://lammps.sandia.gov), open-source for academic and

industrial users.
industrial users.
Model 3: DIGIMAT-MF (http://www.e-xstream.com/products/tools/digimat-
mf) and DIGIMAT-FE (http://www.e-xstream.com/products/tools/digimat-fe),
ACCESS commercial software for industrial and academic use.
4
CONDITIONS
Model 4: COMSOL Multiphysics, https://www.comsol.fr/, commercial software
for industrial and academic use.
Model 5: MUL2, http://www.mul2.com/ for academic use.
Model 6: ESI Virtual Performance Solution (VPS), https://www.esi-
group.com/software-solutions/virtual-performance/virtual-performance-
solution, commercial software for industrial and academic use.

5
5 WORKFLOW The atomistic model (Model 1) is used to calculate the system equilibrium
AND ITS density d at different temperatures and different filler concentrations. From
RATIONALE the fitting of the two portions of the d=f(T) curves in the rubbery and glassy
regimes for the pure polymeric matrix and of each composite system the
glass transition temperature can be estimated. The same method is used to
predict the elastic constant C11 and the bulk modulus K for the polymer and
the composite systems at different filler concentration. C11 and K are
obtained by unidirectional compression/tension and hydrostatic
compression/tension simulations, respectively. Finally, the Young modulus
and Poisson’s ratio are calculated from C11 and K via the fundamental
relationships of linear elasticity. Model 1 is also employed to calculate
polymeric matrix/filler interfacial properties such as cohesive and shear
forces. Finally, Model 1 is used to derive molecular quantities required to
calculate the input parameters for Model 2 (Mesoscopic model), e.g., the
polymer characteristic ratio, the monomer molecular volume and the
solubility parameters of polymer and fillers. Model 2 is used to determine the
rheological (i.e., viscoelastic properties) of the polymer matrix and the
relevant filler-loaded composites.
The continuum (micro-mechanics) model (Model 3) is used to compute the

effective mechanical properties. The results from the MD simulations (Model
1 and Model 2) will provide the properties of the particle/matrix interface.
These results will then be used in the continuum-based micromechanics to
correctly formulate the MR relation. This will be conducted by exploring both
the self-consistent and the Mori-Tanaka approaches. In this model, a
bridging sub-domain overlapping the continuum models with molecular
models will be developed. It has to be noted that this method has several
advantages since it does not require additional filtering procedures at the
molecular/continuum interface even when significant nonlinearities are
present. The unidirectional fibre or fabric will be considered to deform
elastically, while an elastic-plastic behaviour will be used to describe the
polymer matrix deformation.
The continuum model (Model 4) is employed to estimate the macroscopic

stress and strain fields of the mechanical part in a thermoforming process.
The governing equations and material properties of thermoplastic composites
at the forming temperature are obtained by the Model 3. To simulate the
shaping stages of the entire forming process, Model 5 incorporates a fiber
orientation model of the fabric microstructures (Model 3). Based on
kinematic considerations, the fibre orientation model is used to keep track of
the microstructure change due to large deformation. The model 4 (enriched
continuum mechanics) will be used to predict the macroscopic and
microscopic deformation mechanics.
The continuum models (Model 5 and 6) are used for the structural analysis
of the final part including instability analysis of the composite airframe
(stiffeners) on composite panel (the fuselage). The stress state at the
microstructural (ply level) of the composite will be derived using Model 4.
They will be used to predict the behaviour of the composite structure. The
effect of the manufacturing process (thermoforming) will be included using
Model 4. The mechanical properties of the composite (MR relation of Model
3) will be used as input for Models 5 and 6. They will also be used to evaluate
the buckling strength of the composite stiffened panels (airframe + fuselage)
as well. The Model 5 focuses on the linear response, while the Model 6 on
the non-linear response.

6
Workflow picture
Molecular modelling Atomistic model

(#1)
Atom Mechanical properties
Molecular Dynamics positions (Stress-strain curve,
- Material (Resin type; Equilibrium and mechanical moduli, Poisson
Non-equilibrium velocities ratio, Lamè constants, and
molecular structure; filler
type and functionalization; linear elastic constant)
filler volume/weight fraction,
filler dimensions and aspect
ratio, filler/polymer
Interfacial properties
compatibilizer)
(Density; Interaction energies,
- Operating conditions
(Temperature) normal and shear separation
forces between filler and
polymer)
Thermal properties (Matrix,

interface and nanocomposite
thermal conductivity)
Bead Rheological properties

Dissipative Particle (Viscoelastic properties,
- All previous inputs
Dynamics positions
- Degree of filler and relaxation spectra)
alignment velocities Mechanical properties (same
output as from atomistic
model)
Mesoscopic model (#2)
Modelling resin & nanofiller + fiber
Material (Resin type, Fiber Mechanical response

Displacement,
Forces & CFRTP
type, Fiber volume content) Solid mechanics
Internal (Effective stiffness,
variables viscoelastic and strength
properties)
Continuum model (#3)
Modelling thermoforming
- Material (Resin type; Fiber

type, Initial orientation, Temperature,
Local material properties
Layup) Displacement,
Solid mechanics and (Fiber Orientation,
Internal
- Process conditions fluid dynamics Thickness, Fiber Volume
variables
(Temperature, Pressure, Content)
Modelling component (L)

type) Displacement, Mechanical response
- Performance conditions Continuum Forces & (Deformation, Stress, Strain,
(Load case definition, mechanics Internal Failure and Damage)
Environmental conditions) variables
Modelling component
(NL)
- Performance conditions Continuum Forces & (Deformation, Stress, Strain,
(Load case definition, mechanics Internal Failure and Damage)
Environmental conditions) variables

7
MODA
Physics-based Model
MODEL 1
ATOMISTIC model (MD)
1 ASPECT OF THE USER CASE/SYSTEM TO BE SIMULATED
Density, glass transition temperature, mechanical and interfacial

properties of PEEK and (nano)-fiber based composites. Molecular
ASPECT OF THE quantities for Model 2 (Mesoscopic model) input parameters
USER CASE TO BE (polymer characteristic ratio, monomer molecular volume,
1.1
SIMULATED solubility parameters).
Optimized molecular geometries are obtained from molecular

mechanics pre-processor.
Thermoplastic poly(oxy-1,4-phenyleneoxy-1,4-
phenylenecarbonyl-1,4-phenylene) (PEEK), different (nano)-
1.2 MATERIAL fibers (e.g., single and multiwall carbon nanotubes, glass fibers,
carbon fibers, …)
1.3 GEOMETRY Nanometers, 3D periodic cubic box.
1.4 TIME LAPSE NA
MANUFACTURING
PROCESS OR Temperature, strain, shear, pulling force, tension, compression,
1.5
IN-SERVICE composition.
CONDITIONS
Laurini, E., Marson, D., Fermeglia, M., Pricl, S. COMPOSELECTOR:

PUBLICATION ON integration of multi-scale material simulations in industrial
1.6
THESE DATA business decision processes. Journal of Computational Science,
2017, submitted.
2 GENERIC PHYSICS OF THE MODEL EQUATION

MODEL
2.0 TYPE AND Atomistic model: Classical molecular dynamics (MD)
NAME
MODEL
ENTITY Atoms
2.1
MODEL Equation Newton’s mechanics

PHYSICS/ Newton equations of motion for a set of N interacting
2.2
CHEMISTRY particles (atoms):
EQUATION 𝑚𝑖 𝑟̈𝑖 = 𝑓𝑖 for i=1,2, ..., N and 𝑓𝑖 = ∇𝑟𝑖 𝑉(𝑟1 , 𝑟2 , … 𝑟𝑁 )

8
PE
Physical
quantities Force, mass, potential energy.
𝑚𝑖: mass of an atom, 𝒓𝑖: position of an atom, 𝒇𝑖: the force
on an atom, which in principle is a result of the interaction
with all other atoms and external forces which is given by
the potential energy at (𝑟𝑖).
The independent variables are time 𝑡, and position 𝒓.
Relation
COMPASS Force field. The functions can be divided into
two categories valence terms including diagonal and off-
diagonal cross-coupling terms and nonbond interaction
terms. The valence terms represent internal coordinates
of bond (b), angle ( ), torsion angle ( ), and out of- plane
angle ( ), and the cross-coupling terms include
combinations of two or three internal coordinates. The
non-bonded interactions, which include a Lennard-Jones
9-6 function for the van der Waals term and a Coulombic
function for an electrostatic interaction, are used for
interactions between pairs of atoms that are separated
by two or more intervening atoms or those that belong to
different molecules.
MATERIALS
2.3
RELATIONS
Physical
quantities/ Equilibrium bond lengths, angles, torsion, and dihedrals
descriptors and relevant constants; van der Waals parameters,
for each partial charges; crossed interactions energy terms.
MR Relate to the symbols in the equations:
· ki are force field proportionality constants;
· bi, i, b’i and ’i are bond and angle force field equilibrium
values (i.e., reference values of the internal coordinates)
· b, , and are the internal coordinates of bond, angle,
torsion angle and out-of-plane angle, respectively
· qi are atomic partial charges

9
· ij and r0ij are the Lennard-Jones 9-6 parameters for like

atom pairs
· rij is the distance between two atom pairs.
The independent variables are the internal coordinates
(b,
, and ), and the interatomic distances rij.
SIMULATED
2.4
INPUT -
3 SOLVER AND COMPUTATIONAL TRANSLATION OF THE SPECIFICATIONS
NUMERICAL VERLET solver, finite difference method for Ordinary Differential

3.1
SOLVER Equations (ODEs).
LAMMPS (http://lammps.sandia.gov)
3.2 SOFTWARE TOOL
3.3 TIME STEP Femtoseconds
PHYSICS
COMPUTATIONAL EQUATION, Atoms are treated as spherical entities in space with the
REPRESENTATIO MATERIAL radius and mass determined by the element type. They
3.4
N RELATIONS, are moved in each time step according to the forces
MATERIAL acting upon them (see 2.2).
COMPUTATIONAL
3.5 BOUNDARY 3D periodic boundary conditions.
CONDITIONS
ADDITIONAL Interaction potential cut-off.

3.6 SOLVER Non-bonded interactions via Particle Mesh Ewald.
PARAMETERS Thermostat/Barostat: Berendsen, Nose-Hoover.

10
4 POST PROCESSING
THE PROCESSED From the equilibrium density values d, the specific volume (reciprocal
OUTPUT of density, Vsp) at each temperature and composition is determined,
and the corresponding glass transition temperature Tg is estimated
from the intersection of the linear regressions of the Vsp vs. T curves in
the two (glassy and rubbery) regimes.
The elastic constant C11 and of the bulk modulus K are obtained from
the stress-strain behavior under unidirectional tension/compression
and hydrostatic tension/compression conditions, respectively. C11
value is averaged over the three dimensions. The Young modulus and
the Poisson’s ratio are calculated from C11 and K via the fundamental
linear elasticity relationships.
4.1 The (nano)-fiber pull-out and cohesive forces (Fpo and Fcoh) between
the polymeric matrix and the (nano)-fibers are calculated from the total
potential energy of the system, the contact area area, and the
interfacial stress.
The molecular quantities required to estimate the mesocopic model
input parameters are the number of polymer beads per chain Nb, the
mesoscopic bead volume Vb, the solubility parameters of the different
chemical species i, and the relevant Flory-Huggins parameter ij. The
two former parameters are obtained from the polymer characteristic
ration C∞, i values are obtained from the respective cohesive energy
densities ecoh.
METHODOLOGIES
Please describe the mathematics and/or physics used in this post-
processing calculation.
In homogenisation this is volume averaging. But also physics equations

can be used to derive e.g. thermodynamics quantities or optical
quantities from Quantum Mechanics raw output.
1. At the atomic level, stress is expressed in a virial form:
1 1
σij = − ∑a (M a via vja + ∑b≠a Fiab rjab ) (1)
V 2
in which V is the volume of the simulation cell, given by the sum of

each atom volume Vi. vai and vaj are the i-the and j-th components
of the velocity of atom a, Fabi is the i-th component of the force
between atoms a and b, and rabj is the distance between the same
two atoms. The negative sign is to introduced to express tensile
4.2 stress as a positive quantity.
2. The generalized constitutive relation of the equivalent continuum

is expressed as:
σ11 C11 C12 C12 ε11

{σ22 } = [C12 C11 C12 ] {ε22 } (2)
σ33 C12 C12 C11 ε33
in which ij and ij are the stress and strain components,

respectively, and Cij are the elastic constants.
3. To predict stress-strain behavior under unidirectional tension or

compression, a 0.5% strain was applied to the un-deformed
simulation cell along one direction a time. Under this condition, and
taking direction 1 as the first choice, the only non-zero strain
component is ε11. Expanding the first row of Eq. (2):

11
σ11 = C11 ε11 (3)
Similar expressions can be written by deforming the cell along

direction 2 or 3. Hence, for each simulated tension or compression
three different values of the elastic constant C11 are obtained. Since
the strain is applied uniformly in each direction (ε11 = ε22 = ε33),
C11 can be further averaged.
4. Under conditions of hydrostatic tension and compression, the

elastic bulk modulus K is given by:
1 σ11 +σ22 +σ33
K= ( ) (4)
3 ε11 +ε22 +ε33
5. The Young modulus E and Poisson’s ration v are calculated from

the values of C11 (Eq. (3)) and K (Eq. (4)) from the linear elasticity
relationships:
(1−ν)E
C11 = (5)
(1+ν)(1−2ν)
E
K= (6)
3(1−2ν)
6. The pull-out (Epo) and cohesive forces (Ecoh) between the polymeric
matrix and the filler is estimated from the interaction energy E,
which includes different polymer matrix interactions, such as the
bonding energy , the shear or cohesive energy E, and the shear
stress . E is estimated from the difference between the potential
energy of the composite system and the potential energy of the
polymer molecules and the corresponding filler:
∆E = Ecomp − (Ematrix + Efiller ) (7)
in which Ecomp, Ematrix, and Efiller are the total potential energy of the
composite, polymeric matrix, and filler, respectively.
is given by:
ΔE
γ = 2A (8)
in which the interfacial area A is calculated as:
x=L
A = ∫x=0 4πD(L − x)dx (9)
where:
x=L
∆E = ∫x=0 4πD(L − x)σdx = 2πDσL2 (10)
and
2∆E
σ= (11)
πDL2
being x the shear or normal direction, respectively.
7. Vb is obtained by mapping the atomistic polymer chain onto a chain

consisting of Kuhn’s segments made up of Nb beads, where:
Nmon
Nb = C∞
(12)

12
in which Nmon is the number of polymer monomers making up the

polymer chains and C∞ is the polymer characteristic ratio.
Accordingly, if Vmon is the molecular volume of the monomer, Vb is
obtained as:
Vb = C∞ × Vmon (13)
Each solubility parameter i is calculated from the respective

cohesive energy density via:
Ecoh
δi = √ = ecoh (14)
V
From Eq. (14), the Flory-Huggins interaction parameters ij can

finally be obtained as:
𝑉𝑏 2
χij = (𝛿𝑖 − 𝛿𝑗 ) (15)
𝑘𝐵 𝑇
4.3 MARGIN OF For Tg: 2-3%

ERROR For the average Young modulus: 5-10%

13
MODA
Physics-based Model
MODEL 2
MESOSCOPIC model (DPD)
Thermal conductivity and rheological properties of PEEK and

ASPECT OF THE
(nano)-fiber based composites.
USER CASE TO BE
1.1
SIMULATED
Input parameters for DPD simulations are obtained from the post-
processing of the results obtained from Model 1.
Thermoplastic poly(oxy-1,4-phenyleneoxy-1,4-
phenylenecarbonyl-1,4-phenylene) (PEEK), different (nano)-
1.2 MATERIAL fibers (e.g., single and multiwall carbon nanotubes, glass fibers,
carbon fibers, …)
1.3 GEOMETRY
N/A
1.4 TIME LAPSE N/A
MANUFACTURING
PROCESS OR Composition, applied shear, temperature
1.5
IN-SERVICE
CONDITIONS

PUBLICATION ON integration of multi-scale material simulations in industrial
1.6
THIS DATA business decision processes. Journal of Computational Science,
2017, submitted.

MODEL
2.0 TYPE AND Mesoscopic model: Dissipative Particle Dynamics (DPD)
NAME
MODEL
2.1 ENTITY Beads
Equation
Newton’s equation of motions for the beads:
MODEL
PHYSICS/ 𝐫̇i = 𝐯𝐢 (15)
2.2 CHEMISTRY
EQUATION 𝐩̇ i = ∑N
j≠i 𝐅ij (16)
PE
Forces are given as the sum of conservative FC,
dissipative FD and random forces FR:

14
Fi = ∑j≠i (FijC + FijD + FijR) (17)
Physical
quantities Velocity, bead coordinates, temperature
Relation
FijC = aij (1 - rij / rc) rij / rij (18)
FijD = - ij
D
(rij) [(rij / rij) vij] (rij / rij) (19)
FijR = ij
R
(rij) ( ij / t0.5) (rij / rij) (20)
aij and rij = ri – rj are the maximum repulsion and the

separation vector between beads i and j;
rc is the cut-off distance at which the influence of FC
vanishes;
D(r ) and R(r ) are weight functions that vanish for r ≥
ij ij ij
rc;
ij is the friction coefficient;
MATERIALS ij is the noise amplitude;
2.3 RELATIONS vij = vi - vj is the velocity vector;
ij = ji is a Gaussian random number with zero mean and
unit variance that is chosen independently for each pair
of interacting particles;
t is the time step.
Typically (and here) only the pairwise off-diagonal

interaction parameters are used to describe the material.
Cut-off distance rc depends on the property to be
estimated; DPD system density = 3.
Physical
quantities/ Conservative interactions, dissipative forces, random
descriptors forces, spring constant, unstretched length, bond and
for each angle parameters for the beads, pairwise interaction
MR parameters.
SIMULATED
2.4 INPUT Bead size, system dimension and bead numbers, pairwise interaction
parameters from Model 1
NUMERICAL
3.1 Dissipative Particle Dynamics (DPD)
SOLVER
3.2 SOFTWARE TOOL LAMMPS (http://lammps.sandia.gov)
3.3 TIME STEP Variable, depending on the property to be estimated

15
PHYSICS
COMPUTATIONAL
EQUATION, Beads are treated as points in space and moved in
REPRESENTATIO
3.4 MATERIAL each time step according to the forces acting upon
N
RELATIONS, them (see 2.3).
MATERIAL
COMPUTATIONAL
3.5 BOUNDARY 3D periodic boundary conditions
CONDITIONS
ADDITIONAL
3.6 SOLVER
PARAMETERS
4 POST PROCESSING
THE PROCESSED Thermal conductivity is computed by adding heat to one group of
OUTPUT particles (hot reservoir) and subtracting heat from another (cold
reservoir) under periodic boundary conditions. Temperature gradient
∇T across the simulation domain is used to estimated .
4.1 The calculation of the frequency-dependent storage modulus G’(ω) and
loss modulus G”(ω) is obtained converting the time-dependent shear
modulus G(t) into its (ω)-dependent form. In turn, G(t) is computed
from the stress autocorrelation function.
METHODOLOGIES
1. Thermal conductivity is computed by Fourier law:
q
λ = − ∇T (21)
in which q is the local heat flux density and ∇T is the temperature

gradient.
2. The stress autocorrelation function is given by:
V
G(t) = 〈σαβ (t)σαβ (0)〉 (22)
kB T
in which V is the volume of the simulation box, the angle brackets

represent ensemble average, and σ𝛂𝛃 (with ≠ ) is the - component
of the stress tensor, which is given by the virial expression:
4.2 1
σαβ = [∑N N−1 N
i=1 mi viα viβ + ∑i=1 ∑j=i+1 rijα Fijβ ] (23)
V
where mi, viα , and viβ are the mass and the - and β-velocity of bead
i, and rijα and Fijβ represent the -component separation distance and
the β-component force acting between beads i and j, respectively.
3. Performing the Fourier transform of G(t) (Eq. (22)) yields the

frequency-dependent shear modulus G*(ω) as:
∞
G∗ (ω) = iω ∫0 e−iωt G(t) dt (24)
from which G’( ) and G”( ) can be obtained as:

∞
G′(ω) = ω ∫0 G(t) sin(ωt) dt (25)
∞
G"(ω) = ω ∫0 G(t) cos(ωt) dt (26)

16
MARGIN OF
4.3 Thermal conductivity: within 10%
ERROR

17
MODA
Physics-based Model
MODEL 3
CONTINUUM Model (Solid mechanics of resin & nanofiller + fibers)
The mechanical properties of the tows made of thousands of

ASPECT OF THE
filaments.
USER CASE TO BE
1.1 Thermomechanical Properties of UD/textile thermoplastic composites.
SIMULATED
Input parameters for simulation of resin & nanofiller and fibers are
obtained from the post-processing of the results obtained from Model
1 and Model 2.
Thermoplastic poly(oxy-1,4-phenyleneoxy-1,4-phenylenecarbonyl-
1,4-phenylene) (PEEK), different (nano)-fibers (e.g., single and
1.2 MATERIAL multiwall carbon nanotubes, glass fibers, carbon fibers, …) and
reinforcement (Unidirectional Carbon fibers, 2D/3D woven fabrics).
1.3 GEOMETRY
1.4 TIME LAPSE N/A
MANUFACTURING
PROCESS OR N/A
1.5
IN-SERVICE
CONDITIONS
PUBLICATION ON
1.6 N/A
THIS DATA

MODEL Continuum solid mechanics (micromechanics).
2.0 TYPE AND
NAME
MODEL Finite Volume: Realistic unit cell geometry
2.1
ENTITY

18
Equation Mass & Momentum conservation equations from continuum

solid mechanics.
1. PE1. Mass conservation equation (continuity equation):
ρ̇ + ρ𝛁. 𝐯 = 0
2. PE2: Linear Momentum Balance
MODEL
ρ𝐯̇ − 𝛁. 𝛔 − ρ𝐛 = 0
PHYSICS/
2.2 CHEMISTRY
EQUATION
PE
Physical The mechanical equilibrium equation is defined with regards
quantities to the stress tensor. The thermal energy balance equation is
defined with regards to the temperature T.
Relation MR1: The macroscopic stresses 𝛔 are defined as the

average of the element stresses acting over the
representative volume element (RVE).
1
MATERIALS 𝛔𝑴 = ∫ 𝛔𝐝𝐕
𝑉
2.3 RELATIONS
Physical The stress 𝛔 in the constituent phases of the

quantities/ representative volume element and 𝑉 is the volume of that
descriptors element. This is the actual stress in the matrix or the
for each inclusion (or the fiber) and is referred to as microscopic
MR stress or micro-stress.
SIMULATED Output of the Model 1 and Model 2 for the phase properties of matrix, fiber,
INPUT nanoparticles and composite. Future: interfacial properties. PEEK+MWCNT:
MD elastic properties (isotropic). Young modulus, Poisson ratio and density
for the composite, as a function of the concentration. In model 3,
2.4 (PEEK+MWCNT)+CF are modelled by micro-mechanics (mean field). It is
possible to calibrate the micromechanical model for mimicking the MD
results. Polymer name, nanofiller name, nanofiller shape, diameter, length,
volume fraction and spatial distribution. CF shape, diameter, length, volume
fraction and spatial distribution. Add dependence on temperature.

NUMERICAL Analytical and Finite Element solver.
3.1
SOLVER
Digimat-MF (http://www.e-xstream.com/products/tools/digimat-mf)
3.2 SOFTWARE TOOL
Digimat-FE (http://www.e-xstream.com/products/tools/digimat-fe)
3.3 TIME STEP N/A
PHYSICS The microstructure is discretized in a finite element

COMPUTATIONAL EQUATION, mesh. PE equations are expressed and solve in their
REPRESENTATIO MATERIAL weak form using the finite element discretization.
3.4
N RELATIONS, Incremental formulation is used for the elasto-plasticity
MATERIAL of the material relations.
The boundary conditions are chosen so as to produce an average strain

COMPUTATIONAL (if displacements are used) or an average stress (if tractions are
3.5 BOUNDARY applied) within a homogeneous material of the same size as the
CONDITIONS Representative Volume Element.
Boundary conditions are usually:

19
Strain or stress driven in the spatial direction for which the

user would like to compute equivalent material properties.
Reproduce stress free conditions in the directions orthogonal
to the loading direction.
In computational homogenisation boundary conditions
periodicity will be applied.
Number of elements used in order to discretize the material

system.
ADDITIONAL Type of elements (degree/order of the interpolation shape function
3.6 SOLVER used in every element and integration rule).
PARAMETERS Tolerance defining the maxim out-of-equilibrium forces accepted
within a global equilibrated state.
4 POST PROCESSING
THE PROCESSED The mechanical elastic effective properties of the multiphase

OUTPUT composite (PEEK-nano-filler+ fiber reinforcement)
4.1 The non-linear strain-stress curve
Isotropic and anisotropic hardening
The thermal effective properties of the multiphase composites
METHODOLOGIES
Mean field method: In the mean field method, the effective stiffness
matrix is obtained by relating the average stresses to the average
strains inside the RVE.
First, the RVE is analyzed using the chosen approach (homogenization
or standard mechanics) to calculate the local structure tensor and
subsequently the effective stiffness tensor. The average strain is then
calculated in a macroscopic analysis assuming the composite structure
to be a locally homogeneous material. Finally, the local strain in each
4.2
RVE is estimated from the average strain and the local structure tensor.
In computational homogenization, the composite material is

characterized by a periodic unit cell (or a representative volume
element). The overall elastic behavior of such a composite is now
governed by the behavior of an individual unit cell which can be
described using a combination of boundary conditions, stress fields and
strain fields. Finite element solver is then used.
MARGIN OF
ERROR Thermal conductivity: within 10%
Mechanical Properties: within 10%
4.3
The margin error is mainly driven by material system size: one has to
consider a sufficiently large system (e.g. material volume) in order to
be representative of the physical material.

20
MODA
Physics-based Model
MODEL 4
CONTINUUM model (solid mechanics for thermoforming)
Forming of the mechanical piece, determination of the macroscopic

stress and strain fields. Determination of stress and strain
concentrations at some regions of the structure.
ASPECT OF THE Enriched continuum theories for model 5
1.1 USER CASE TO BE
SIMULATED Enriched simulations can provide information about optimized
distribution of yarns for improving the forming process and the
mechanical strength by keeping the same base materials (same base
materials, same weight and same cost)
1.2 MATERIAL Fibre reinforced composites (UD, Woven)
Macroscopic model (scale of the engineering piece: given the

symmetry of the problem, the simulation of the whole fuselage can
be, at least in a first instance, reduced to the simulation of a part of
it, see e.g. the following figure on the right. The same figure on the
left represents the forming process of a fibre reinforced composite
with a simplified geometry for a proof of concept of the used enriched
continuum model)
1.3 GEOMETRY
1.4 TIME LAPSE NA
MANUFACTURING
PROCESS OR Simulation of the forming process of a fuselage thermoplastic frame
1.5
IN-SERVICE at fixed temperature (Airbus fuselage frame).
CONDITIONS
Gabriele Barbagallo, Angela Madeo, Fabrice Morestin, Philippe

PUBLICATION ON Boisse, 2016. Modelling the deep drawing of a 3D woven fabric with
1.6 a second gradient model. Mathematics and Mechanics of Solids,
THIS DATA
Volume: 22 issue: 11, page(s): 2165-2179.

21
MODEL TYPE Continuum model for thermoforming

AND NAME Enriched Continuum Models of the second gradient type will be used to
simulate the forming process of the whole engineering piece and/or
macroscopic subparts of it. Stress and strain fields can be obtained as output
2.0
of the simulation and different yarn’s orientations can be tested to optimize
mechanical properties without changing the base constituents of the material.
MODEL
2.1 ENTITY Finite volumes
Equation Equilibrium equations of classical and enriched continuum

mechanics (PDEs):
Div T + F ext = 0
Where T is the stress tensor and Fext are the external surface
forces applied on the engineering piece during the forming
process. In the classical case, the stress tensor is related to
strains through the relation:
T = ∂W⁄∂C
W being the strain energy density of the considered material

which can be related to strains through suitable Material
MODEL Relations.
PHYSICS/
2.2 CHEMISTRY For Enriched Continuum (second gradient) models, such PDEs
EQUATION can be generalized to include strain gradient effects.
PE
Physical The main variable of the used continuum models is the

quantities macroscopic strain field.
Once the stain field is known as solution of the given forming
problem, the corresponding stress field can be computed on
the considered engineering piece.
The key input parameters of the considered model are the
elongation stiffness of the warp and weft yarns, as well as
their bending stiffness. The Young modulus and Poisson ratio
of the whole piece can be computed “a posteriori”.
External forces or applied displacements are assigned as
boundary conditions.

22
Relation The PE of the continuum model are complemented by

orthotropic material relations which are given specifying the
macroscopic strain energy density W of the considered
continuum. For the material in study, one can consider a
material relation of the type:
Extensional Stiffness on 𝐢𝐣𝐣 = 𝐃𝐣 . 𝐂. 𝐃𝐣
K11 2 K 22 2 K 33 3
W= (√i11 − 1) + (√i22 − 1) + (√i33 − 1) + …
2 2 2
Three first gradient parameters for elongation stiffness
Shear stress on 𝐢𝐣𝐣 = 𝐃𝐣 . 𝐂. 𝐃𝐣

K12 2 K 23 2 K13 2
…+ i + i + i +. ..
2 12 2 23 2 13
Three first gradient parameters for shear stiffness
MATERIALS Shear at the meso-scale

2.3
RELATIONS
α ∂i12 2 α ∂i13 2 α ∂i12 2 α ∂i23 2

… + [( ) + ( ) + ( ) + ( ) ]
2 ∂𝐃𝟏 2 ∂𝐃𝟏 2 ∂𝐃𝟐 2 ∂𝐃𝟑
Where C is the Cauchy-Green strain tensor and Di, i=1,2,3 are

the in-plane (1,2) and out-of-plane (3) yarns’ directions.
Physical 𝐃𝐢 , i=1,2,3 are the in-plane (1,2) and out-of-plane (3) yarns’
quantities/ directions.
descriptors Moreover, iii , i=1,2,3 and iij , i,J=1,2,3 are the elongation and
for each MR shear invariants of the Cauchy-Green strain tensor C,
respectively.
Analogously, Kii , i=1,2,3 and Kij , i,J=1,2,3 are the elongation
and shear stiffnesses of the fabric’s yarns, respectively.
Finally, ⍺ is the second gradient parameter accounting for the
local bending stiffness of the warp and weft yarns.
SIMULATED
INPUT The proposed continuum model may take advantage of simulations run at
lower scales. In particular, the equivalent mechanical properties from model
3 will be of use as input in the enriched continuum simulations of the
thermoforming process. Forming strategies by AIRBUS. Equivalent
2.4 mechanical properties as a function of temperature.

23
NUMERICAL
3.1 Double dogleg (built-in in COMSOL for non-linear problems)
SOLVER
3.2 SOFTWARE TOOL COMSOL Multiphysics
N/A (Static simulations)

3.3 TIME STEP
PHYSICS
EQUATION, The equations of Enriched Continuum Mechanics are
COMPUTATIONAL
3.4 MATERIAL solved using the Finite Element Method (COMSOL)
REPRESENTATION
RELATIONS,
MATERIAL
COMPUTATIONAL Applied forces and/or displacements at the boundaries of the engineering

3.5 BOUNDARY pieces. Simulation of the contact between the piece to be formed and the
CONDITIONS mould.
ADDITIONAL N/A
3.6 SOLVER
PARAMETERS
4 POST PROCESSING
THE PROCESSED The used model can give rise to different output quantities, the main of
OUTPUT which are:
- the deformed geometry (final form of the engineering piece)
- the strain field (this contributes to the determination of the KPIs
concerning the stiffness and strength of the material)
- the stress field (this contributes to the determination of the KPIs
4.1
concerning the stiffness and strength of the material)
- eventual concentration of stress and strain (this contributes to the
determination of the KPIs concerning the stiffness and strength of the
material)
- final orientation of the yarns
METHODOLOGIES
Strain is obtained by solving the equilibrium problem of Continuum
Mechanics.
4.2 Stress is calculated as a derived quantity by using the Material Relations
The deformed geometry is obtained as a spatial representation of the
strain field
MARGIN OF Solver: the margin of computational error falls within the range
ERROR automatically admitted by COMSOL solver to ensure suitable convergence
4.3 (not exceeding 1%).
Within the range of 10%.

24
MODA
Physics-based Model
MODEL 5
CONTINUUM model (solid mechanics, linear response)
ASPECT OF THE
Computation of the displacement, strain and stress fields, and
USER CASE TO BE
1.1 buckling load via linear static analysis. The aircraft segment
SIMULATED
described in D6.1 is considered.
Carbon fibre/fabric reinforced thermoplastics plastic composites

1.2 MATERIAL
Geometry provided by Airbus
1.3 GEOMETRY
1.4 TIME LAPSE Time independent
MANUFACTURING Such conditions are modelled via mechanical forces – e.g. forces,
PROCESS OR moments, load factors, and pressure distributions - and
1.5
IN-SERVICE geometrical constraints – e.g. clamped and hinged points -
CONDITIONS provided by AIRBUS
Zappino E., Viglietti A., Carrera E., "Analysis of tapered

composite structures using a refined beam theory", Composite
PUBLICATION ON Structures (2018), Vol. 18, pp. 42-52
1.6
THIS DATA Carrera E., Pagani A., Petrolo M.. "Classical, Refined, and
Component-Wise Analysis of Reinforced-Shell Wing
Structures", AIAA Journal (2013), Vol. 51, 5, pp. 1255-1268

MODEL
TYPE AND Continuum solid mechanics for computing Displacement, Strain, Stress,
2.0
NAME and Buckling via linear analysis

25
MODEL
Equation
KU = F, for Displacement, Strain, Stress
(K + λiKσ)Ui = 0, for linearized buckling
MODEL Physical
PHYSICS/ quantities K = Stiffness Matrix
2.2 CHEMISTRY U = Displacement Vector
EQUATION F = Force Vector
PE
λi = buckling load
Kσ = geometric stress matrix
Ui = buckling mode
Relation Linear Elastic, σ = Cε.
Physical
quantities/ σ = vector with the six components of stress
MATERIALS
descriptors
2.3 RELATIONS
for each C = 6X6 matrix with the elastic properties of the
MR material
ε = vector with the six components of strain
SIMULATED
INPUT The mechanical properties of the composite (MR relation of Model 3 and
Model 4) will be used as input for Model 5. The effect of the
2.4 manufacturing process (thermoforming) will be included using input the
results of Model 4.
NUMERICAL
3.1 FEM, Linear-Elastic
SOLVER
3.2 SOFTWARE TOOL MUL2, own code
3.3 TIME STEP Time independent
PHYSICS
EQUATION, The governing equations are given in weak form by
MATERIAL the principle of the virtual displacements,
COMPUTATIONAL RELATIONS,
REPRESENTATIO MATERIAL ∫ δϵT σ dV = FδuT
3.4 V
N
Such equation is then solved as
COMPUTATIONAL
Applied forces and/or displacements at the boundaries of the simulated
3.5 BOUNDARY
part.
CONDITIONS

26
ADDITIONAL N/A
3.6 SOLVER
PARAMETERS
4 POST PROCESSING
THE PROCESSED Model 5 will provide a range of outputs for the estimation of structural
OUTPUT performance KPIs such as stiffness and the elastic buckling of the final
part. The influence of micromechanical aspects such as fibre orientation
4.1
and fibre orientation distribution will be explored.
METHODOLOGI
ES Displacements and modes are calculated at nodes and Gauss’ points and
4.2 any other selected point. Stress and strain fields are evaluated from
displacements via derivation and MR equation of Model 3 and Model 4.
MARGIN OF
4.3 ERROR Less than 10 %

27
MODA
Physics-based Model
MODEL 6
CONTINUUM model (solid mechanics, non-linear response)

ASPECT OF THE Computation of the displacement, strain and stress fields, and
USER CASE TO BE buckling load via non-linear static analysis. The aircraft segment
1.1
SIMULATED described in D6.1 is considered.
Carbon fibre/fabric reinforced thermoplastics plastic composites

1.2 MATERIAL
Geometry provided by Airbus
1.3 GEOMETRY View of the frame integrated in the structure:
Time independent
1.4 TIME LAPSE
Such conditions are modelled via mechanical forces – e.g. forces,
MANUFACTURING
moments, load factors, and pressure distributions - and
PROCESS OR
1.5 geometrical constraints – e.g. clamped and hinged points -
IN-SERVICE
provided by AIRBUS
CONDITIONS
‘COMPOSELECTOR TPC Frame Sizing’, V. Spinoglio, G. Supan,

PUBLICATION ON
1.6 Airbus document, Sep. 2017.
THIS DATA

28
MODEL
2.0 TYPE AND Continuum solid mechanics for computing Displacement, Strain, Stress,
NAME and Buckling
MODEL
Equation Conservation equations of continuum mechanics.

Static balance of linear momentum:
𝛁 ⋅ 𝝈 − 𝜌𝒃 = 𝟎
MODEL
Physical Primary field variables:
PHYSICS/
quantities Displacement vector 𝒖
2.2 CHEMISTRY
EQUATION
Secondary field variables:
PE
Stress tensor 𝝈
Material parameters:
Density 𝜌
Relation Phenomenological material model
𝝈(𝑥, 𝑡) = ℋ [𝜺(𝑥, 𝑡), 𝒒(𝑥, 𝑡), 𝑇(𝑥)]

𝜏≤𝑡
MATERIALS
2.3 RELATIONS Physical Functional ℋdepending on the local history of the:
quantities/ strain tensor 𝜺,
descriptors a internal variables 𝒒 and
for each the temperature T
MR
SIMULATED
INPUT The mechanical properties of the composite (MR relation of Model 3 and
Model 4) will be used as input for Model 6 (potentially). The effect of the
2.4 manufacturing process (thermoforming) will be (potentially) included
using input the results of Model 4. That includes Local fiber angle,
thickness, Fiber Volume Content.

NUMERICAL FEM, non-Linear-Elastic
3.1
SOLVER
ESI Virtual Performance Solution (VPS, https://www.esi-
group.com/software-solutions/virtual-performance/virtual-
3.2 SOFTWARE TOOL
performance-solution).
Variable time stepping is used in the simulation based on the

3.3 TIME STEP
convergence and the evolution of the boundary conditions.
PHYSICS
EQUATION, The governing equations are given in weak form by
MATERIAL the principle of the virtual displacements,
COMPUTATIONAL RELATIONS,
REPRESENTATIO MATERIAL ∫ δϵT σ dV = FδuT
3.4 V
N
Such equation is then solved as
COMPUTATIONAL Applied forces and/or displacements at the boundaries of the simulated

3.5 BOUNDARY part.
CONDITIONS

29
ADDITIONAL The relative residual force and the relative displacement need to be
3.6 SOLVER defined to assure the convergence of the physically nonlinear solution.
PARAMETERS
4 POST PROCESSING
THE PROCESSED Model 6 will provide a range of outputs for the estimation of
OUTPUT structural performance KPIs such as stiffness and the elastic
buckling of the final part. The influence of micromechanical aspects
4.1
such as fibre orientation and fibre orientation distribution will be
explored.
METHODOLOGIES Displacements and modes are calculated at nodes and Gauss’

points and any other selected point. Stress and strain fields are
4.2 evaluated from displacements via derivation and MR equation of
Model 3 and Model 4.
MARGIN OF In general, the accuracy of the simulation results is linked to the

ERROR margin of the experimental data (range and scatter) used for the
4.3 model definition and the calibration.
The error is within a range of 10 %

30
MODA for CASE STUDY #2: Automotive leaf-spring Simulated in project

COMPOSELECTOR

considered, based on their economic relevance. Hence, the present MODA
interconnections. However, this does not mean that the full modelling
capability will be necessarily used without economic considerations evaluated
by the BDSS. Different modelling options are available by using only sub-parts
of the present MODA scenario.
In this modelling and simulation activity, a thermoset composite will be

designed for a suspension leaf spring, which is one of the potential items for
higher strength in automobiles. Composite leaf springs serve as the elastic
1 USER CASE
elements and guiding mechanism of the suspension in automotive design.
Static and dynamic mechanical properties play a significant role in the material
selection.

MODEL 2 MESOSCOPIC model (DPD)
CONTINUUM model (solid mechanics: properties of the tows
MODEL 3
made of thousands of filaments)
CHAIN OF CONTINUUM model (solid mechanics: modeling of the
2 MODEL 4
MODELS preforming)
MODEL 5 CONTINUUM model (fluid mechanics of impregnation)
MODEL 6 CONTINUUM model (solid mechanics of curing)
MODEL 7 CONTINUUM model (solid mechanics of final component)
PUBLICATION
PEER-
3 N/A
REVIEWING THE
DATA

industrial users
industrial users
ACCESS commercial software for industrial and academic use
4 Model 4: COMSOL www.comsol.com commercial software for academic and
CONDITIONS
industrial use
Model 5: PAM-RTM https://www.esi-group.com/ commercial software for
academic and industrial use
Model 6: PAM-RTM https://www.esi-group.com/commercial software for
Model 7: MUL2 http://www.mul2.com Proprietary code of the University of
Turin for academic use

31
5 WORKFLOW The atomistic model (Model 1) is used to calculate the system equilibrium
AND ITS density d at different temperatures, different degree of curing, and different
RATIONALE chemistries. From the fitting of the two portions of the d=f(T) curves in the
rubbery and glassy regimes the glass transition temperature T g can be
estimated. The same Model will be used to predict the elastic constant C11 and
the bulk modulus K for the resin at different degree of curing and different
temperatures. C11 and K are obtained by unidirectional compression/tension
and hydrostatic compression/tension simulations, respectively. Finally, the
Young modulus and Poisson’s ratio are calculated from C11 and K via the
fundamental relationships of linear elasticity. From the temperature
dependence of the Young modulus at a given degree of curing T g can also be
estimated by sigmoidal fitting of E vs. T data as an alternative method. Model
1 is also employed to predict stress-strain curves for the resin at a given degree
of curing and in the presence of a given amount of filler. From these data, Young
modulus, tensile strength, and failure strain for the pure resin and the filler-
loaded systems can be estimated. Model 1 is finally used to derive molecular
quantities required to calculate the input parameters for Model 2 (Mesoscopic
model), e.g., the polymer characteristic ratio, the monomer molecular volume
and the solubility parameters of polymer and fillers.
Model 2 is adopted to predict the extension of the interface and the Young
modulus at the interface between the resin and the filler at each given degree
of curing, resin chemistry, filler loading, and filler aspect ratio. Model 2 is also
employed to determine the rheological (i.e., viscoelastic properties) and
thermal conductivity of the resin and the relevant filler-loaded composites as a
function of the degree of curing and filler loading. Finally, Model 2 is adopted to
estimate the structure and the time course of the curing reaction as a function
of the chemistry.
The continuum model (Model 3) will be used to simulate the properties of the
tows made of thousands of filaments. The aim is to estimate the mechanical
properties of the tows and to produce a kinematic model of UD composite
preforms that will be used in model 4.
The continuum model (Model 4) will be used to simulate the preform of the fibre
bed. The shape and local flow characteristics of the deformed fibre bed
(reinforcement) will be realistically defined for the impregnation (Model 5) and
the curing processes (Model 6). The output of Model 4 will be used in for
selecting the most suitable preform and preform configurations. Model 4 will
predict the reinforcing fibre volume fraction and for a given set of preforming
constraints and processing parameters.
Model 5 is adopted to simulate the impregnation process of the resin. Model 5
uses the outputs of Model 1 and Model 2: rheological properties of the resin,
the resin kinetics and the viscosity over temperature, etc. As output, Model 5
provides volume fraction of resin, pressure field and resin velocity.
Model 6 is adopted to simulate the curing process of the thermoset requires a
complete set of reliable material data. Model 6 requires a set of simulated inputs
that are provided by Model 1 and Model 2. Model 6 will include solving energy
and momentum equations in conjunction with pre- and post-curing, cure
kinetics, thermoset shrinkage, thermal dilatation and appropriate MR model of
the polymer to predict temperature and residual stress fields. Model 6 will be
used to predict the material microstructure evolution due to curing.
Simulated deformation and stress results after curing (Model 6) will be used in
Model (7) to estimate the leaf-spring structural properties.

32
Workflow picture
Molecular modelling Atomistic model (#1)
Atom positions Mechanical properties (Stress-strain

Molecular Dynamics and velocities curve, mechanical moduli, Poisson
Equilibrium ratio, Lamè constants, and linear
Material (Resin type; molecular
Non-equilibrium elastic constant)
structure; filler type and
functionalization; filler
volume/weight fraction, filler
dimensions and aspect ratio,
filler/polymer compatibilizer) Interfacial properties (Density;
- Operating conditions Interaction energies, normal and shear
(Temperature) separation forces between filler and
polymer)
Thermal properties (Matrix, interface

and nanocomposite thermal
conductivity)
Rheological properties (Viscoelastic

- All previous inputs Dissipative Particle Bead positions properties, relaxation spectra)
- Degree of filler alignment Dynamics and velocities Mechanical properties (same output as
from atomistic model)
Modelling resin & nanofiller

+ fibers
Material (Resin type, Fiber type, Displacement,
Properties of the tows (made of
Fiber volume content) Solid mechanics Forces &
Internal variables thousands of filaments)
Modelling fibrous composite reinforcement preforming
- Fiber geometry Displacement, Preform Properties (fiber volume

- Fiber distribution Solid mechanics Forces & content, deformation field)
Internal variables
Modelling of impregnation
Continuum model (#5) Infusion pattern, Infusion time,
- Type of infusion Stress field and
Fibre displacement
Fluid mechanics Displacements
Temperature
Modelling of curing
Displacement Cure time, Cure development,
Type of curing
Solid mechanics field Residual stress, Distortion
Modelling component
- Material (Resin type; Fiber type) Displacement, Mechanical response
- Performance conditions (Load case Forces & (Deformation, Stress, Strain, Failure
Solid mechanics Internal variables
definition, Environmental and Damage)

33
MODA
Physics-based Model
MODEL 1
Density, glass transition temperature, mechanical properties, and

stress-strain curves of DGEBA and DGEF epoxy resins cured to
different extents with TETA, DETA and IPD, and (nano)-fiber based
ASPECT OF THE
composites. Molecular quantities for Model 2 (Mesoscopic model)
USER CASE TO BE
1.1 input parameters (polymer characteristic ratio, monomer molecular
SIMULATED
volume, solubility parameters).
Optimized molecular geometries are obtained from molecular

mechanics/dynamics pre-processor.
Diglycidyl Ether of Bisphenol F (DGEBF, aka EPON862), Diglycidyl

Ether of Bisphenol A (DGEBA), Triethylenetetramine (TETA),
1.2 MATERIAL Diethylenetriamine (DETA), Isophorone Diamine (IPD), different
(nano)-fibers (e.g., single and multiwall carbon nanotubes, glass
fibers, carbon fibers, …)
1.3 GEOMETRY Nanometers, 3D periodic cubic box
1.4 TIME LAPSE N/A
MANUFACTURING
PROCESS OR Temperature, strain, shear, tension, compression, composition,
1.5
IN-SERVICE degree of curing
CONDITIONS
PUBLICATION ON
1.6 N/A
THIS DATA

MODEL
NAME
MODEL
2.1 ENTITY Atoms
Equation Newton’s mechanics

MODEL
Newton equations of motion for a set of N interacting
PHYSICS/
particles (atoms):
2.2 CHEMISTRY
EQUATION
𝑚𝑖 𝑟̈𝑖 = 𝑓𝑖 for i=1, 2, ..., N and 𝑓𝑖 = ∇𝑟𝑖 𝑉(𝑟1 , 𝑟2 , … 𝑟𝑁 )
PE

34
Physical
quantities Force, mass, potential energy.
𝑚𝑖: mass of an atom, 𝒓𝑖: position of an atom, 𝒇𝑖: the force
on an atom, which in principle is a result of the interaction
with all other atoms and external forces which is given by
the potential energy at (𝑟𝑖).
The independent variables are time 𝑡, and position 𝒓.
Relation
COMPASS Force field. The functions can be divided into two
categories valence terms including diagonal and off-diagonal
cross-coupling terms and nonbond interaction terms. The
valence terms represent internal coordinates of bond (b),
angle ( ), torsion angle ( ), and out of- plane angle ( ), and
the cross-coupling terms include combinations of two or
three internal coordinates. The non-bonded interactions,
which include a Lennard-Jones 9-6 function for the van der
Waals term and a Coulombic function for an electrostatic
interaction, are used for interactions between pairs of atoms
that are separated by two or more intervening atoms or
those that belong to different molecules.
MATERIALS
2.3 RELATIONS
Physical
quantities/ Equilibrium bond lengths, angles, torsion, and dihedrals and
descriptors relevant constants; van der Waals parameters, partial
for each charges; crossed interactions energy terms. Relate to the
MR symbols in the equations:
· ki are force field proportionality constants;
· bi, i, b’i and ’i are bond and angle force field equilibrium
values (i.e., reference values of the internal coordinates)
· b, , and are the internal coordinates of bond, angle,
torsion angle and out-of-plane angle, respectively
· qi are atomic partial charges
· ij and r0ij are the Lennard-Jones 9-6 parameters for like
atom pairs
· rij is the distance between two atom pairs.
The independent variables are the internal coordinates (b,

35
, and ), and the interatomic distances rij.
SIMULATED
2.4 INPUT -
NUMERICAL VERLET solver, finite difference method for Ordinary Differential

3.1
SOLVER Equations (ODEs).
LAMMPS (http://lammps.sandia.gov)
3.2 SOFTWARE TOOL
PHYSICS
COMPUTATIONAL EQUATION, Atoms are treated as spherical entities in space with the
3.4 REPRESENTATION MATERIAL radius and mass determined by the element type. They
RELATIONS, are moved in each time step according to the forces
MATERIAL acting upon them (see 2.2).
COMPUTATIONAL
CONDITIONS
ADDITIONAL Interaction potential cut-off

3.6 SOLVER Non-bonded interactions via Particle Mesh Ewald
PARAMETERS Thermostat/Barostat: Berendsen, Nose-Hoover
4 POST PROCESSING
THE PROCESSED From the equilibrium density values d, the specific volume (reciprocal of
OUTPUT density, Vsp) at each temperature and composition is determined, and
the corresponding glass transition temperature Tg is estimated from the
intersection of the linear regressions of the Vsp vs. T curves in the two
(glassy and rubbery) regimes.
The elastic constant C11 and of the bulk modulus K are obtained from
the stress-strain behavior under unidirectional tension/compression and
hydrostatic tension/compression conditions, respectively. C11 value is
4.1
averaged over the three dimensions. The Young modulus and Poisson’s
ratio are calculated from C11 and K via the fundamental linear elasticity
relationships.
Young modulus is also derived from the linear portion of the stress-strain
curves from which tensile strength and failure strain can be read as well.
The molecular quantities required to estimate the mesocopic model input
parameters are the number of polymer beads per chain N b, the
mesoscopic bead volume Vb, the solubility parameters of the different

36
chemical species i, and the relevant Flory-Huggins parameter ij. The

two former parameters are obtained from the polymer characteristic
ration C∞, i values are obtained from the respective cohesive energy
densities ecoh.
METHODOLOGIES
8. At the atomic level, stress is expressed in a virial form:
1 1
σij = − V ∑a (M a via vja + 2 ∑b≠a Fiab rjab ) (1)
in which V is the volume of the simulation cell, given by the sum of

each atom volume Vi. vai and vaj are the i-the and j-th components
of the velocity of atom a, Fabi is the i-th component of the force
between atoms a and b, and rabj is the distance between the same
two atoms. The negative sign is to introduced to express tensile
stress as a positive quantity.
9. The generalized constitutive relation of the equivalent continuum is

expressed as:
σ11 C11 C12 C12 ε11

σ
{ 22 } = [C12 C11 C12 ] {ε22 } (2)
σ33 C12 C12 C11 ε33
in which ij and ij are the stress and strain components,

respectively, and Cij are the elastic constants.
10. To predict stress-strain behavior under unidirectional tension or

compression, a 0.5% strain was applied to the un-deformed
simulation cell along one direction a time. Under this condition, and
taking direction 1 as the first choice, the only non-zero strain
4.2 component is ε11. Expanding the first row of Eq. (2):
σ11 = C11 ε11 (3)
Similar expressions can be written by deforming the cell along

direction 2 or 3. Hence, for each simulated tension or compression
three different values of the elastic constant C11 are obtained. Since
the strain is applied uniformly in each direction (ε11 = ε22 = ε33), C11
can be further averaged.
11. Under conditions of hydrostatic tension and compression, the elastic

bulk modulus K is given by:
1 σ11 +σ22 +σ33

K= ( ) (4)
3 ε11 +ε22 +ε33
12. The Young modulus E and Poisson’s ration v are calculated from the
values of C11 (Eq. (3)) and K (Eq. (4)) from the linear elasticity
relationships:
(1−ν)E
C11 = (5)
(1+ν)(1−2ν)
E
K= (6)
3(1−2ν)
13. Vb is obtained by mapping the atomistic polymer chain onto a chain

consisting of Kuhn’s segments made up of Nb beads, where:

37
Nmon
Nb = C∞
(7)
in which Nmon is the number of polymer monomers making up the

polymer chains and C∞ is the polymer characteristic ratio.
Accordingly, if Vmon is the molecular volume of the monomer, Vb is
obtained as:
Vb = C∞ × Vmon (8)
Each solubility parameter i is calculated from the respective

cohesive energy density via:
Ecoh
δi = √ = ecoh (9)
V
From Eq. (9), the Flory-Huggins interaction parameters ij can finally

be obtained as:
𝑉𝑏 2
χij = (𝛿𝑖 − 𝛿𝑗 ) (10)
𝑘𝐵 𝑇
4.3 MARGIN OF For Tg: 2-3%

ERROR For the average Young modulus: 5-10%

38
MODA
Physics-based Model
MODEL 2
Thermal conductivity, rheological and structural properties of

thermosetting polymeric matrices and (nano)-fiber based
ASPECT OF THE
composites at different degree of curing, different chemistry, and
USER CASE TO BE
1.1 different particle loadings.
SIMULATED
Input parameters for DPD simulations are obtained from the post-
Diglycidyl Ether of Bisphenol F (DGEBF, aka EPON862), Diglycidyl

Ether of Bisphenol A (DGEBA), Triethylenetetramine (TETA),
1.2 MATERIAL Diethylenetriamine (DETA), Isophorone Diamine (IPD), different
(nano)-fibers (e.g., single and multiwall carbon nanotubes, glass
fibers, carbon fibers, …)
1.3 GEOMETRY N/A
1.4 TIME LAPSE

N/A
MANUFACTURING
PROCESS OR Composition, applied shear, temperature, chemistry
1.5
IN-SERVICE
CONDITIONS
PUBLICATION ON
1.6 N/A
THIS DATA

MODEL
TYPE AND Mesoscopic model: Dissipative Particle Dynamics (DPD)
2.0
NAME
MODEL
2.1 ENTITY Beads
Equation
Newton’s equation of motions of the beads
MODEL 𝐫̇i = 𝐯𝐢 (11)

PHYSICS/
2.2 CHEMISTRY
EQUATION 𝐩̇ i = ∑N
j≠i 𝐅ij (12)
PE
dissipative FD and random forces FR:

39
Physical
Relation
FijD = - ij
D
FijR = ij
R
(rij) ( ij / t0.5) (rij / rij) (16)

vanishes;
ij ij ij
rc;
t is the time step.

estimated; DPD system density = 3
Physical
MR parameters
SIMULATED
INPUT Bead size, system dimension and bead numbers, pairwise interaction
2.4
parameters from Model 1.
NUMERICAL
SOLVER
3.3 TIME STEP Variable, depending on the property to be estimated.
COMPUTATIONAL PHYSICS
3.4
REPRESENTATION EQUATION, Beads are treated as points in space and moved in each

40
MATERIAL time step according to the forces acting upon them (see
RELATIONS, 2.3).
MATERIAL
COMPUTATIONAL
CONDITIONS
ADDITIONAL
3.6 SOLVER
PARAMETERS
4 POST PROCESSING
reservoir) under periodic boundary conditions. Temperature gradient ∇T
across the simulation domain is used to estimated .
The calculation of the frequency-dependent storage modulus G’(ω) and
4.1 loss modulus G”(ω) is obtained converting the time-dependent shear
Radial distribution functions are obtained to estimate the filler-matrix
interface extension (i.e., interface thickness), while the stiffness matrix
of the interface is via a scale bridging method.
METHODOLOGIES
q
λ = − ∇T (17)

gradient.
V
G(t) = 〈σαβ (t)σαβ (0)〉 (18)
kB T

1
4.2 σαβ = [∑N N−1 N
V
where mi, viα , and viβ are the mass and the - and β-velocity of bead i,
and rijα and Fijβ represent the -component separation distance and the
β-component force acting between beads i and j, respectively.

∞
G∗ (ω) = iω ∫0 e−iωt G(t) dt (20)

∞
G′(ω) = ω ∫0 G(t) sin(ωt) dt (21)
∞
G"(ω) = ω ∫0 G(t) cos(ωt) dt (22)

41
4. By considering a composite material as a three phase heterogeneous

structures (filler, matrix and interface), the effective stiffness matrix of
the system can be written as:
−1
𝐂 = 𝐂m + [(fp + fi )(𝐂i − 𝐂m )𝐀di di di
pi + fp (𝐂p − 𝐂i )𝐀p ][fm 𝐈 + (fp + fi )𝐀pi ]
(23)
where C is the fourth order stiffness tensor and f is the volume fraction
of each phase (p, m, i = particles, matrix and interface respectively). I
di
is the identity tensor. 𝐀di
p and 𝐀pi are the fourth order dielectric strain
concentration tensors of particles and effective particles (particles
including their interfaces). These are given by:
−1 −1
𝐀di
p = 𝐈 − 𝐒 [𝐒 + (𝐂p − 𝐂m ) 𝐂m ] (24)
fp −1 −1
[𝐒 + ((𝐂p − 𝐂m ) 𝐂m ] +
fi +fp
𝐀di
pi = 𝐈 − 𝐒 { −1 } (25)
fi −1
[𝐒 + ((𝐂p − 𝐂m ) 𝐂m ]
fi +fp
In Eqs. (24) and (25), S is Eshelby’s tensor for isotropic cylindrical

particles, given by:
5−4ν
𝐒1111 = 𝐒2222 = (26)
8(1−ν)
1−4ν
𝐒1122 = 𝐒2211 = 8(1−ν) (27)
3−4ν
𝐒1212 = 8(1−ν) (28)
𝐒1133 = 𝐒2233 = 𝐒3333 = 0 (29)
𝐒1313 = 𝐒2323 = 1/4 (30)
in which is Poisson’s ratio of the polymeric matrix.
5. The stiffness matrix of the interface can be calculated from the

inversion form, defined as:
{[cp 𝐂p 𝐀di di
p − cm (𝐂 − 𝐂m ) − cp 𝐂𝐀 p ] 𝐒 (𝐂m )
−1
+ ci 𝐈}𝐂i = Ci 𝐂 + [cp 𝐂p 𝐀di
p −
di
cm (𝐂 − 𝐂m ) − cp 𝐂𝐀p ](𝐒 − 𝐈) (31)
MARGIN OF
ERROR

42
MODA
Physics-based Model
MODEL 3
CONTINUUM model (solid mechanics: properties of the tows made of thousands of filaments)

ASPECT OF THE
USER CASE TO BE The mechanical properties of the tows made of thousands of
1.1
SIMULATED filaments.
1.2 MATERIAL Number of filament in a tow and the tow geometry.
1.3 GEOMETRY
1.4 TIME LAPSE N/A
MANUFACTURING
PROCESS OR N/A
1.5
IN-SERVICE
CONDITIONS
PUBLICATION ON
1.6 N/A
THIS DATA

2.0 TYPE AND
NAME
MODEL Finite Volume: Realistic unit cell geometry
2.1
ENTITY
Equation Mass & Momentum conservation equations from continuum
solid mechanics.
1. PE1. Mass conservation equation (continuity equation):
MODEL
ρ̇ + ρ𝛁. 𝐯 = 0
PHYSICS/
2. PE2: Linear Momentum Balance
2.2 CHEMISTRY
EQUATION
ρ𝐯̇ − 𝛁. 𝛔 − ρ𝐛 = 0
PE

43
Physical The mechanical equilibrium equation is defined with regards

quantities to the stress tensor. The thermal energy balance equation is
defined with regards to the temperature T.
Relation MR1: The macroscopic stresses 𝛔 are defined as the average

of the element stresses acting over the representative
volume element (RVE):
1
MATERIALS 𝛔𝑴 = ∫ 𝛔𝐝𝐕
𝑉
2.3 RELATIONS

quantities/ representative volume element and 𝑉 is the volume of that
descriptors element. This is the actual stress in the matrix or the
for each inclusion (or the fiber) and is referred to as microscopic
MR stress or micro-stress.
SIMULATED Output of the Model 1 and Model 2 for the MR relation of the matrix.
2.4
INPUT

NUMERICAL Analytical and Finite Element solver.
3.1
SOLVER
Digimat-MF (http://www.e-xstream.com/products/tools/digimat-mf)
3.2 SOFTWARE TOOL
Digimat-FE (http://www.e-xstream.com/products/tools/digimat-fe)
3.3 TIME STEP N/A

REPRESENTATIO MATERIAL weak form using a finite element discretization.
3.4
N RELATIONS, Incremental formulation is used for the elasto-plasticity
MATERIAL of the material relations.

(if displacements are used) or an average stress (if tractions are
applied) within a homogeneous material of the same size as the
Representative Volume Element (RVE).
COMPUTATIONAL
Strain or stress driven in the spatial direction for which the user
3.5 BOUNDARY
would like to compute equivalent material properties.
CONDITIONS
Number of elements used in order to discretize the material

system.
ADDITIONAL Type of elements (degree/order of the interpolation shape function
3.6 SOLVER used in every element and integration rule).
PARAMETERS Tolerance defining the maxim out-of-equilibrium forces accepted
within a global equilibrated state.

44
4 POST PROCESSING
THE PROCESSED The mechanical elastic-plastic properties of the tows
4.1
OUTPUT
METHODOLOGIES
Mean field method: In the mean field method, the effective stiffness
matrix is obtained by relating the average stresses to the average
strains inside the RVE.
First, the RVE is analyzed using the chosen approach (homogenization
In computational homogenization, the composite material is

characterized by a periodic unit cell (or a representative volume
4.2 element). The overall elastic behavior of such a composite is now
governed by the behavior of an individual unit cell which can be
described using a combination of boundary conditions, stress fields and
strain fields. Finite element solver is then used.
MARGIN OF
ERROR The margin error is mainly driven by the material system size: one has
4.3 to consider a sufficiently large system (e.g. material volume) in order
to be representative of the physical material.

45
MODA
Physics-based Model
MODEL 4
CONTINUUM model (solid mechanics of preform)
Preforming of the fabrics: determination of the volume fraction and

deformed shape. Determination of stress and strain concentrations at
ASPECT OF THE
some regions of the structure.
USER CASE TO BE
1.1 Enriched simulations can provide information about optimized
SIMULATED
distribution of yarns for improving the forming process and the
mechanical strength by keeping the same base materials (same base
materials, same weight and same cost)
1.2 MATERIAL Glass and carbon Continuous fibres (UD, Woven)
The figure describes the initial flat geometry of the UD, woven
preform, as well as its preforming with a mould.
1.3 GEOMETRY
Tool preform
1.4 TIME LAPSE

N.A
MANUFACTURING
PROCESS OR Preforming fibre bed. Consideration of forces, contact friction and
1.5
IN-SERVICE determination of the resulting deformed shape.
CONDITIONS
Gabriele Barbagallo, Angela Madeo, Fabrice Morestin, Philippe Boisse,
2016. Modelling the deep drawing of a 3D woven fabric with a second
PUBLICATION ON
1.6 gradient model. Mathematics and Mechanics of Solids, Volume: 22
THIS DATA
issue: 11, page(s): 2165-2179.

MODEL
TYPE AND Continuum model for preforming (Enriched Continuum Models of the second
2.0
NAME gradient type will be used to simulate the preforming process).

46
MODEL
Equation Equilibrium equations of classical and enriched continuum

mechanics (PDEs):
Div T + F ext = 0
Where T is the stress tensor and F ext are the external
surface forces applied on the engineering piece during the
forming process. In the classical case, the stress tensor is
related to strains through the relation:
T = ∂W⁄∂C
W being the strain energy density of the considered material
MODEL which can be related to strains through suitable Material
PHYSICS/ Relations.
2.2 CHEMISTRY For Enriched Continuum (second gradient) models, such
EQUATION PDEs can be generalized to include strain gradient effects.
PE
Physical The main variables are:
quantities - the CAD of the initial flat geometry.
- the elongation stiffness of fibre, the warp and weft
yarns, as well as their bending stiffness.
- The Young modulus and Poisson ratio of the whole part
(the preform) can be computed “a posteriori”.
- External forces or applied displacements are assigned as
boundary conditions.
- The boundary condition: mould contact surfaces
Relation
The PE of the continuum model are complemented by
orthotropic material relations which are given specifying the
macroscopic strain energy density W of the considered
continuum. For the material in study, one can consider a
material relation of the type:
Extensional Stiffness on 𝐢𝐣𝐣 = 𝐃𝐣 . 𝐂. 𝐃𝐣
K11 2 K 22 2 K 33 3
W= (√i11 − 1) + (√i22 − 1) + (√i33 − 1)
2 2 2
+ …
Three first gradient parameters for elongation stiffness

MATERIALS
2.3 RELATIONS Shear stiffness on 𝐢𝐣𝐣 = 𝐃𝐣 . 𝐂. 𝐃𝐣
K12 2 K 23 2 K13 2
…+ i + i + i + …
2 12 2 23 2 13
Three first gradient parameters for shear stiffness
Bending stiffness of the yarns
α ∂i12 2 α ∂i13 2 α ∂i12 2 α ∂i23 2

… + [( ) + ( ) + ( ) + ( ) ]
2 ∂𝐃𝟏 2 ∂𝐃𝟏 2 ∂𝐃𝟐 2 ∂𝐃𝟑
Where C is the Cauchy-Green strain tensor and Di, i=1,2,3

are the in-plane (1,2) and out-of-plane (3) yarns’ directions

47
Physical 𝐃𝐢 , i=1,2,3 are the in-plane (1,2) and out-of-plane (3) yarns’
quantities/ directions.
descriptors Moreover, iii, i=1,2,3 and iij, i,J=1,2,3 are the elongation
for each and shear invariants of the Cauchy-Green strain tensor C,
MR respectively.
Analogously, 𝐊 𝐢𝐢 , i=1,2,3 and 𝐊 𝐢𝐣 , i,J=1,2,3 are the
elongation and shear stiffness of the fabric’s yarns,
respectively.
Finally, ⍺ is the second gradient parameter accounting for
the local bending stiffness of the warp and weft yarns
SIMULATED
INPUT The proposed continuum model may take advantage of simulations run at
lower scales. In particular, the mechanical properties at the scale of the
yarns will be useful to perform the continuum simulations at the scale of the
engineering piece. To this aim, information concerning the mechanical
2.4
properties as obtained in the Model 1 and Model 2 (stress-strain curve,
tensile, shear and bending stiffness of the yarns, Poisson ratio, Lamè
constants) will be of use as input in the enriched continuum simulations of
the thermoforming process.
NUMERICAL Finite Element Solver: Double dogleg (built-in in COMSOL for non-
3.1
SOLVER linear problems)
3.2 SOFTWARE TOOL COMSOL Multiphysics
3.3 TIME STEP NA (Static simulations)
PHYSICS
EQUATION, The equations of Enriched Continuum Mechanics are
COMPUTATIONAL MATERIAL solved using the Finite Element Method (COMSOL)
REPRESENTATIO RELATIONS,
3.4
N MATERIAL The surface of the preform is defined by a set of
coordinate points, which lie in the surface, and the
tangent and twist vectors at those points.
COMPUTATIONAL Applied forces and/or displacements at the boundaries of the

3.5 BOUNDARY engineering pieces. Simulation of the contact between the piece to be
CONDITIONS formed and the mould.
ADDITIONAL
3.6 SOLVER N/A
PARAMETERS
4 POST PROCESSING
THE PROCESSED
4.1
OUTPUT

48
The used model can give rise to different output quantities, the main
of which are:
- the deformed geometry
- prediction of deformation modes and defects (wrinkles, gaps, etc.)
in the preform
- the volume fraction
- the optimal flat geometry
- fiber orientation
Some calculated output (e.g. optimal fibre orientation, thickness, fibre
volume content, average stress distribution, average stiffness of the
mechanical piece) can be of use as input for models at higher scales.
METHODOLOGIES
Strain is obtained by solving the equilibrium problem of Continuum
Mechanics.
Stress is calculated as a derived quantity by using the Material
4.2
Relations.
The deformed geometry is obtained as a spatial representation of the
strain field.
MARGIN OF
ERROR Solver: the margin of computational error falls within the range
automatically admitted by COMSOL solver to ensure suitable
4.3
convergence (not exceeding 1%).
Within the range of 10%.

49
MODA
Physics-based Model
MODEL 5
CONTINUUM model (fluid mechanics of preform impregnation)

ASPECT OF THE RTM and HP-RTM manufacturing process of a composite leaf spring
USER CASE TO BE with DOW as the end user.
1.1
SIMULATED
The four considered resin systems are the following ones:

Epoxy I
Longer Cure
Higher mechanical properties (Aromatic Amines)
DER 330/331 epoxy + DETDA (Ethacure 100)
Epoxy II
Medium Cure
Medium mechanical properties (Cycloaliphatic Amines)
DER 330/331 epoxy + IPDA – 30 minutes cure time
1.2 MATERIAL Epoxy III

Faster Cure: 15 minutes cure time
Lower mechanical properties (Aliphatic Amines)
DER 330/331 epoxy + TETA/DETA - typical 60 minutes + cure
time
Epoxy IV (Dow proprietary)

Dow VORAFORCETM 5300: 30-180 seconds cure time
The considered reinforcements yarns are the following ones: E-Glass

and S-Glass roving.
1.3 GEOMETRY
1.4 TIME LAPSE The order of magnitude of the use case to be simulated is the minute.
MANUFACTURING The RTM and HP-RTM processes are considered.

PROCESS OR The manufacturing process conditions are the following ones:
1.5
IN-SERVICE Injection pressure
CONDITIONS Location of vents and injection gate
Mould and injection temperatures

50
https://www.esi-group.com/software-solutions/virtual-
manufacturing/composites/pam-composites/pam-rtm-composites-
molding-simulation-software
PUBLICATION ON
1.6
THIS DATA
F. Trochu, R. Gauvin, D.M. Gao, ‘Numerical analysis of the Resin
transfer molding process by the finite element method’, Advances in
Polymer Technology, Vol. 12, N° 4, 329-342, 1993.

MODEL
TYPE AND Continuum model: Fluid Mechanics
NAME Incompressible, viscous flow through a porous medium
Optionally (for fast curing system) heat transfer and chemical reaction are
2.0 included during the impregnation phase
Chemistry reaction (kinetics) models (continuum)
Continuum Model. Phenomenological model.
Kamal-Sourour model
MODEL The entity in this material model is a finite volume.

2.1
ENTITY
Equation Continuity equation in the incompressible limit:
div(V) = 0
Optionally (for fast curing system) heat transfer and

chemical reaction are included during the impregnation
phase):
𝑑𝑇
𝜌𝐶𝑝 ⃗ . ∇𝑇 = ∇[𝑘. ∇𝑇] + 𝜌𝑤𝐻 𝑑𝛼/𝑑𝑡
+ 𝜌𝐶𝑝 ∙ 𝑉
𝑑𝑡
Heat balance equation in presence of curing kinetics and
MODEL resin flow
PHYSICS/ Physical V = Resin velocity
2.2 CHEMISTRY quantities
EQUATION Optionally (heat transfer and curing accounted for)
PE = Mass density
Cp = Specific heat
T = Temperature
t = Time
k = Heat conductivity
w = Resin mass fraction
H = Total heat generated during the reaction of the resin
(J/kg)
= Degree of cure
Relation V = - K/ gradP
Optionally (heat transfer and curing accounted for)

For dry fibers region:
ρCp = φρa Cpa + (1 − φ)ρf . Cpf
MATERIALS k = φk a + (1 − φ)k f .
: RELATIONS
Where ‘a’ stands for ‘air’ and ‘f’ stands for ‘fiber’
For wet fibers regions:
ρCp = φρr Cpr + (1 − φ)ρf . Cpf
k = kr + kf.
Where ‘r’ stands for ‘resin’ and ‘f’ stands for ‘fiber’

51
𝑑𝛼⁄ = (K + K a𝑚 )(1 − a)
𝑑𝑡 1 1
Physical P = resin pressure (scalar)

quantities/ V= resin velocity (vector 1X3))
descriptors K=permeability of the preform (3X3 tensor)
for each = Resin viscosity (scalar)
MR
= Degree of cure
𝐻(𝑡)⁄
𝛼= 𝐻𝑅
Where 𝐻(𝑡)is heat generated to a time t and HR is the total
amount of heat necessary for complete conversion
m and n = Catalytic constants
E𝑖
(K 𝑖 = exp(− )) i=1,2
𝑅𝑇
With:
Ai = Pre-exponential factors
Ei = Energies of activation of the chemical reaction
R = Universal gas constant
T = Absolute temperature
SIMULATED Viscosity from Model 2
2.4
INPUT

NUMERICAL Finite Element Solver
3.1
SOLVER
PAM-RTM from ESI Group

3.2 SOFTWARE TOOL
3.3 TIME STEP Time step is automatically computed.

PHYSICS
EQUATION, The flow is solved using a non-conforming finite
MATERIAL element approximation. The pressure is discontinuous
RELATIONS, along the inter-element boundaries except at the
MATERIAL middle nodes, as shown below for a triangular element.
N1
COMPUTATIONAL
3.4 REPRESENTATION
1 3
y
x
2
The pressure is interpolated using linear shape
functions Ni as:

52
𝑝(x, y) = a + bx + cy = ∑ 𝑃𝑖 𝑁𝑖 (𝑥, 𝑦)
and:
𝑁𝑖 (𝑥𝑗∗ , 𝑦𝑗∗ ) = δ𝑖𝑗
where ( x j , yj) are the middle nodes at the element

boundaries. Then, the pressure is obtained from:
[𝐶]{𝑃} = {𝑏}
With:
[𝐶] = ∫[𝐵]𝑇 [𝐸][𝐵]𝑑𝑉
and:
Bij= ∂Ni/∂Xj i=1,2 and j=1,3

Finite element formulation of the heat equation with the
heat generated by curing treated as a source term.
Time integration is performed with a predictor corrector
schema. A 4th-order Runge-Kutta method is used to
predict the evolution of the polymerization reaction.
Dirichlet conditions, or imposed pressure:
p f ( x, y , z )
This means that the pressure is specified on part of the boundary d .
COMPUTATIONAL This is also the case when the injection is made under vacuum; the
3.5 BOUNDARY pressure at the inlet gate is then simply the air pressure. At the inlet
CONDITIONS gates, the pressure is equal to the value fixed by the injection pump.
Neumann conditions, or imposed flow rate at the inlet gates:
𝑉. 𝑛 = 𝑄
Heat transfer condition between the mould and the resin
ADDITIONAL
3.6 SOLVER N/A
PARAMETERS
4 POST PROCESSING
THE PROCESSED
OUTPUT The following spatial fields are computed:
Volume fraction of resin
4.1
Pressure field
Resin velocity

53

Temperature and degree of cure time histories.
METHODOLOGIES Post-processing is the direct processing of calculated quantities listed in
4.1.
4.2
Direct output of the simulation
MARGIN OF
4.3 Within the range of 10%
ERROR

54
MODA
Physics-based Model
MODEL 6
CONTINUUM model (Continuum Thermodynamics of curing)
The use case is the curing of a composite leaf spring with DOW as the
ASPECT OF THE end user. Essentially, cure is the conversion (polymerisation) of low
USER CASE TO BE molecular weight thermoset pre-polymers into a high molecular
1.1
SIMULATED weight network of cross-linked molecular
The use case is documented in the COMPOSELECTOR D6.1
deliverable.
The four considered resin systems are the following ones:

Epoxy I
Longer Cure
Higher mechanical properties (Aromatic Amines)
DER 330/331 epoxy + DETDA (Ethacure 100)
Epoxy II
Medium Cure
Medium mechanical properties (Cycloaliphatic Amines)
1.2 MATERIAL DER 330/331 epoxy + IPDA – 30 minutes cure time
Epoxy III
Faster Cure: 15 minutes cure time
Lower mechanical properties (Aliphatic Amines)
DER 330/331 epoxy + TETA/DETA - typical 60 minutes + cure
time
Epoxy IV (Dow proprietary)

Dow VORAFORCETM 5300: 30-180 seconds cure time
1.3 GEOMETRY
Depending on the resin system, the curing time ranges from 180s to
1.4 TIME LAPSE
one hour.
MANUFACTURING The injection temperature (or the temperature at the end of the mould
PROCESS OR filling) is important as it will be used as the initial temperature of the
1.5
IN-SERVICE resin system to be simulated.
CONDITIONS
PUBLICATION ON
1.6 manufacturing/composites/pam-composites/pam-rtm-composites-
THIS DATA

55
Liquid Composite Molding Technologies", C. Rudd, A.C. Long, K.

Kendall, C. Mangin, 1997, Woodhead Publishers
Kinetics and thermal characterization of thermoset cure
MR Kamal, S Sourour - Polymer Engineering & Science, 1973 - Wiley
Online Library

MODEL Continuum Model. Phenomenological model.
2.0 TYPE AND Chemistry reaction (kinetic) models (continuum)
NAME
MODEL Finite Volume.
2.1
ENTITY
Equation dT dα
ρCp = ∇[k. ∇T] + ρwH
dt dt
Heat balance equation in presence of curing kinetics
Physical = Mass density
MODEL
quantities Cp = Specific heat
PHYSICS/
T = Temperature
2.2 CHEMISTRY
t = Time
EQUATION
k = Heat conductivity
PE
w = Resin mass fraction
H = Total heat generated during the reaction of the resin
(J/kg)
= Degree of cure
Relation 𝑑𝑎⁄ = (K + K a𝑚 )(1 − a)𝑛
𝑑𝑡 1 2
Physical
quantities/ = Degree of cure:
descriptors 𝐻(𝑡)⁄
for each 𝛼= 𝐻𝑅
MATERIALS MR Where 𝐻(𝑡) is the heat generated to a time t and HR is the
2.3 RELATIONS total amount of heat necessary for complete conversion m
and n are Catalytic constants
E
(K 𝑖 = exp(− 𝑅𝑇𝑖 )) i=1,2
with:
Ai = Pre-exponential factors
Ei = Energies of activation of the chemical reaction
R = Universal gas constant
T = Absolute temperature
SIMULATED Simulated input is the MODEL 5 calculated resin temperature field at the
2.4
INPUT end of the injection.

NUMERICAL Finite Element (FE)
3.1
SOLVER
PAM-RTM
3.2 SOFTWARE TOOL https://www.esi-group.com/software-solutions/virtual-

3.3 TIME STEP Automatic time step
COMPUTATIONAL PHYSICS Finite element formulation of the heat equation with
REPRESENTATIO EQUATION, the heat generated by curing treated as a source
3.4
N MATERIAL term. Time integration is performed with a predictor
corrector schema.

56
RELATIONS, A 4th-order Runge-Kutta method is used to predict the

MATERIAL evolution of the polymerization reaction.
COMPUTATIONAL Heat transfer condition between the mould and the resin.
3.5 BOUNDARY
CONDITIONS
ADDITIONAL NA
3.6 SOLVER
PARAMETERS
4 POST PROCESSING
THE PROCESSED Temperature and degree of cure time histories.
4.1
OUTPUT
4.2 METHODOLOGIES Direct output of the simulation.
MARGIN OF
4.3 Within the range of 10%.
ERROR

57
MODA
Physics-based Model
MODEL 7
CONTINUUM model (solid mechanics of final component)

ASPECT OF THE Calculation of the KPI from continuum model of the leaf spring using
1.1 USER CASE TO BE the use case loading conditions.
SIMULATED
1.2 MATERIAL Uniaxial long fibre reinforced polymer
1.3 GEOMETRY
1.4 TIME LAPSE Not required. Linear-elastic calculation is sufficient.

MANUFACTURING Applied force (maybe transformed into applied pressure) on leaf
PROCESS OR spring, with fixed displacements for removing rigid body movement.
1.5
IN-SERVICE
CONDITIONS
PUBLICATION ON
1.6 N/A
THIS DATA

MODEL Solid mechanics (macro-mechanics)
2.0 TYPE AND
NAME
MODEL Finite Volume
2.1
ENTITY
Equation Mechanical equilibrium equation
MODEL 𝛁𝛔 = 0
PHYSICS/ Physical is the Cauchy stress
2.2 CHEMISTRY quantities
EQUATION
PE
Relation Linear elasticity

𝛔 = 𝐃𝛆𝐞𝐥
MATERIALS Physical 𝐃 is the elastic stiffness tensor.
2.3 RELATIONS quantities/ el
is the elastic strain
descriptors
for each
MR
SIMULATED - Equivalent elastic material properties of the composite (after curing

2.4 INPUT from Model 6)
- Equivalent density of the composite (after curing from Model 6)

58
- Residual stress field after curing, from curing model (Model 6)
NUMERICAL
3.1 Implicit finite element solver
SOLVER
3.2 SOFTWARE TOOL MUL2, University of Turin, Ansys or Abaqus
3.3 TIME STEP NA
PHYSICS The mechanical equilibrium equation is expressed in its
EQUATION, weak form (principle of virtual work)
MATERIAL
RELATIONS, ∫ 𝝈: 𝛿𝜺𝒆𝒍 𝑑𝑉 = ∫ 𝛿𝒖. 𝒕𝑑𝑆
MATERIAL 𝑉 𝑆
Physical quantities are:
- 𝑢 is the displacement,
- σ is the Cauchy stress,
el is the elastic strain,
-
- t is the surface traction per unit area,
- V is the domain volume,
COMPUTATIONAL - S is the domain surface.
REPRESENTATIO The elastic strains are computed by differentiation of
3.4 the displacements with respect to coordinate x:
N
𝜕𝑢𝑖 𝜕𝑢𝑗
𝜀 𝑒𝑙 = +
𝜕𝑥𝑖 𝜕𝑥𝑖
The displacements u represented by linear or quadratic
interpolation.
The equation is discretized and finally take the form of
a set of algebraic equations in the form of:
[K]{q} = {F}
Where [K] is the system stiffness matrix, {𝑞} is the

vector of nodal displacements and {𝐹} is the vector of
nodal forces.
COMPUTATIONAL Simply supported beam with point load or equivalent pressure
3.5 BOUNDARY distribution.
CONDITIONS
ADDITIONAL
3.6 SOLVER
PARAMETERS
4 POST PROCESSING
THE PROCESSED Output required for the KPI in the business layer:
OUTPUT - Maximum stress
4.1
- Structural stiffness
- Weight
METHODOLOGIES - Maximum stress: Lookup in stress field
- Structural stiffness: applied load divided by displacement in the
leaf spring centre
4.2
- Weight: calculation of leaf spring volume by summation of
integration point volumes, multiplied by equivalent composite
density

59
MARGIN OF Main error comes from uncertainties in equivalent material properties

4.3 ERROR (several %) and in the residual stress field (in the order of 10%).
Error from the solver is small (1%)

60
MODA for CASE STUDY #3: Tire with a fixed carcass Simulated in project
COMPOSELECTOR

considered, based on their economic relevance. Hence the present MODA
interconnections. However this does not mean that the full modelling capability
will be necessarily used, without economic considerations evaluated by the
BDSS. Different modelling options are available by using only sub-parts of the
present MODA scenario.
In this modelling and simulation activity, a rubber with nanofiller and

thermoplastic inclusions will be designed for a passenger tire platform with the
fixed carcass to separate the effects of the rubber from hard reinforcing
elements. The use of fixed carcass minimizes the model complexity and
1 USER CASE enables to capture possible improvement schemes. Actually, the tire carcass
is highly heterogeneous and anisotropic because they are composed of rubber
compounds, and textile and steel cords. Tire structural models are complex.
So we should focus on the tread model only. The tread is the part of the tire
that comes in contact with the road.
CHAIN OF MODEL 2 MESOSCOPIC model (DPD)

2
MODELS MODEL 3 CONTINUUM model (solid mechanics of rubber & nanofiller)
PUBLICATION
PEER-
3 N/A
REVIEWING THE
DATA
Model 1: LAMMPS
Model 2: LAMMPS
ACCESS
4 Model 3: DIGIMAT-FE
CONDITIONS
Model 4: CoMPoSTE, Proprietary non linear finite element software. LIST,
Luxembourg.
The atomistic model (Model 1) is used to derive the rheological properties or

the mechanical properties of the crosslinked rubber.
The mesoscopic model (Model 2) will be used to derive the behaviour of

elastomer chain, bond strength at the filler–elastomer interface and the bead
WORKFLOW AND position.
5
ITS RATIONALE
The Continuum Model 3 is used to estimate the properties of the filled rubber.
The continuum model (Model 3) uses the outputs of Model 1 and Model 2 to
determine Material Relation (MR) of the filled rubber. The filler size and spatial
distribution will be defined by experimental data input but also using the Model
2 results.

61
The continuum model (Model 4) will be used to derive the properties and
performance of the tires tread. Model 4 account for material large deformation.
Workflow picture
Molecular modelling Atomistic model (#1)
Atom Mechanical properties (Stress-

Molecular Dynamics positions strain curve, mechanical
- Material (Rubber type; Equilibrium and moduli, Poisson ratio, Lamè
molecular structure; filler type Non-equilibrium velocities constants, and linear elastic
and functionalization; filler constant)
volume/weight fraction, filler
dimensions and aspect ratio,
filler/polymer compatibilizer)
- Operating conditions Interfacial properties (Density;
(Temperature) Interaction energies, normal and
- Force field shear separation forces between
filler and polymer)
Thermal properties (Matrix,

interface and nanocomposite
thermal conductivity)
Rheological properties
Dissipative Particle (Viscoelastic properties,
- All previous inputs Bead
Dynamics
- Degree of filler alignment positions relaxation spectra)
and Mechanical properties (same
velocities output as from atomistic model)
Modelling rubber & nanofiller
- Material (Rubber viscoelastic

properties, Filler elastic moduli,
interface strength). Mechanical response
Displacement,
- Microstructural (Filler shape, Filler Forces & filled polymer
Solid mechanics
content, orientation and spatial Internal variables (Effective stiffness, viscoelastic
distribution) and strength properties)
Modelling component
- Material (Rubber type; Fiber

- Performance conditions (Load Solid mechanics Forces & (Deformation, Stress, Strain,
case definition, Environmental Internal variables Failure and Damage)
conditions)

62
MODA
Physics-based Model
MODEL 1

ASPECT OF THE
USER CASE TO BE Nano-reinforced Rubber
1.1
SIMULATED
Matrix: Rubber
1.2 MATERIAL Reinforcement; Silica and/or block copolymers that are
grafted to silica fillers
1.4 TIME LAPSE N.A
MANUFACTURING
PROCESS OR Temperature, strain, composition, mixing and curing.
1.5
IN-SERVICE
CONDITIONS
PUBLICATION ON
1.6
THIS DATA

MODEL
NAME
MODEL
2.1 ENTITY Molecules
Equation The trajectory of the system is obtained by solving the

differential equations embodied in Newton’s second law
for each atom i:
MODEL 𝑑 2 𝑥𝑖 𝐹𝑥𝑖
PHYSICS/ =
𝑑𝑡 2 𝑚𝑖
2.2 CHEMISTRY
EQUATION
Physical
PE quantities 𝑥𝑖 : coordinate of atom 𝑖 in one direction
𝐹𝑥𝑖 : force on the atom in that direction
𝑚𝑖 : mass of particle 𝑖
Relation
MATERIALS Physical
2.3 RELATIONS
quantities/
descriptors
for each
MR

63
SIMULATED
2.4
INPUT
Energy minimization of atomic structures is done previous to time-

integration by the conjugate-gradient algorithm. Time integration of
NUMERICAL positions and velocities of atoms within the system is done through the
3.1
SOLVER Verlet algorithm:
𝑟(𝑡 + 𝛿𝑡) = 2𝑟(𝑡) − 𝑟(𝑡 − 𝛿𝑡) + 𝛿𝑡 2 𝑎(𝑡)
PHYSICS Atoms are treated as spherical entities in space with the

COMPUTATIONAL
EQUATION, radius and mass determined by the element type. They
REPRESENTATIO
3.4 MATERIAL are moved in each time step according to the forces
N
RELATIONS, acting upon them (see 2.2).
MATERIAL
COMPUTATIONAL
3.5 BOUNDARY 3D periodic boundary conditions.
CONDITIONS
ADDITIONAL Interaction potential cut-off.

3.6 SOLVER Non-bonded interactions via Particle Mesh Ewald.
PARAMETERS Thermostat/Barostat: Berendsen, Nose-Hoover.
4 POST PROCESSING
THE PROCESSED Please specify the output obtained by the post processing.
OUTPUT
If applicable then specify the entity in the next model in the chain for
which this output is calculated: ele
ctrons, atoms, grains, larger/smaller finite volumes.
4.1
In case of homogenisation, please specify the averaging volumes.
Output can be calculated values for parameters, new MR and

descriptor rules (data-based models).
METHODOLOGIES
Relationship of force and stretch of the elastomer chain is obtained by
the inverse Langevin function as follows
𝑘𝐵 𝑇 −1 𝑟
𝑓= 𝐿 ( )
𝑙 𝑛𝑙
4.2
The maximum stretch of the elastomer chain grafted on the rigid
surface: chemical bonds (e.g., covalent bond) and physical bonds
(e.g., van der Waals interaction, electrostatic interaction).
Covalent bond:

64
The potential energy function to describe a covalent bond is the Morse

potential energy function given by:
𝑉𝑚𝑜𝑟𝑠𝑒 = 𝐷𝑒 {1 − 𝑒𝑥𝑝[−𝛽(𝑟𝐵 − 𝑟𝐵0 )]}2
Ionic bond:
The potential energy of an ionic bond can be described by the potential
energy for the Coulomb interaction between two charges.
Van der Waals interaction

The Lennard-Jones (12-6) potential will be used as an approximate
model for the van der Waals interaction
12 6
𝜎 𝜎
𝑉𝐿𝐽 (𝑟𝐵 ) = 4𝜀𝐿𝐽 [( ) −( ) ]
𝑟𝐿𝐽 𝑟𝐿𝐽
Force and stiffness

The stiffness coefficient of a flexible elastomer chain is defined by
𝑑𝑓 𝑘𝐵 𝑇 3 + (𝑟⁄𝑛𝑙 )4
𝑘𝐿 = = ( 2 ).
𝑑𝑟 𝑛𝑙 [1 − (𝑟⁄𝑛𝑙 )2 ]2
Average values of properties are obtained from the ergodic hypothesis:
〈𝑋〉𝑒𝑛𝑠𝑒𝑚𝑏𝑙𝑒 = 〈𝑋〉𝑡𝑖𝑚𝑒
Time averaged values are obtained from next summation from M time
steps:
𝑀
1
〈𝑋〉𝑡𝑖𝑚𝑒 = ∑ 𝑋(𝑝𝑁 , 𝑟 𝑁 )
𝑀
𝑡=1
Stress of the system is obtained from the atomic virial:
1 1 𝛼𝛽 𝛼𝛽
𝜎𝑖𝑗 = − ∑ (𝑀𝛼 𝑣𝑖𝛼 𝑣𝑗𝛼 + ∑ 𝐹𝑖 𝑟𝑗 )
𝑉 2
𝛼 𝛽≠𝛼
f is the force on the ends of the elastomer chain; 𝑘𝐵 is the Boltzmann

constant; T the absolute temperature; l is the Kuhn length of the link,
n is the number of links; n the number of links of the elastomer chain;
r the end-to-end distance of the elastomer chain. 𝐷𝑒 is the bond
dissociation energy; β the fitting constant; 𝑟𝐵0 the equilibrium bond
length and 𝑟𝐵 the bond length. 𝜀𝐿𝐽 is the well depth and σ is the hard
sphere diameter.
MARGIN OF
ERROR Please specify the margin of error (accuracy in percentages) of the
4.3
property calculated and explain the reasons to an industrial end-user.

65
MODA
Physics-based Model
MODEL 2
ASPECT OF THE
Nano-reinforced Rubber
USER CASE TO BE
1.1 Input parameters for DPD simulations are obtained from the post-
SIMULATED
Matrix: Rubber
1.2 MATERIAL Reinforcement; Silica and/or block copolymers that are grafted to
silica fillers
1.4 TIME LAPSE

N/A
MANUFACTURING
PROCESS OR Composition, applied shear, temperature, chemistry
1.5
IN-SERVICE
CONDITIONS
integration of multi-scale material simulations in industrial
PUBLICATION ON
1.6 business decision processes. Journal of Computational Science,
THIS DATA
2017, submitted.

MODEL
TYPE AND Mesoscopic model: Dissipative Particle Dynamics (DPD)
2.0
NAME
MODEL
2.1 ENTITY Beads
Equation
Newton’s equation of motions of the beads
𝐫̇i = 𝐯𝐢 (11)
MODEL
PHYSICS/ 𝐩̇ i = ∑N
j≠i 𝐅ij (12)
2.2 CHEMISTRY
EQUATION
PE dissipative FD and random forces FR:

66
Physical
Relation
FijD = - ij
D
FijR = ij
R
(rij) ( ij / t0.5) (rij / rij) (16)

vanishes;
ij ij ij
rc;
t is the time step.

estimated; DPD system density = 3
Physical
MR parameters
SIMULATED
INPUT Bead size, system dimension and bead numbers, pairwise interaction
2.4
parameters from Model 1.
NUMERICAL
SOLVER
3.3 TIME STEP Variable, depending on the property to be estimated.
PHYSICS
COMPUTATIONAL EQUATION, Beads are treated as points in space and moved in each
3.4 REPRESENTATION MATERIAL time step according to the forces acting upon them (see
RELATIONS, 2.3).
MATERIAL

67
COMPUTATIONAL
CONDITIONS
ADDITIONAL
3.6 SOLVER
PARAMETERS
4 POST PROCESSING

reservoir) under periodic boundary conditions. Temperature gradient ∇T
across the simulation domain is used to estimated .
The calculation of the frequency-dependent storage modulus G’(ω) and
4.1 loss modulus G”(ω) is obtained converting the time-dependent shear
Radial distribution functions are obtained to estimate the filler-matrix
interface extension (i.e., interface thickness), while the stiffness matrix
of the interface is via a scale bridging method.
METHODOLOGIES
q
λ = − ∇T (17)

gradient.
V
G(t) = 〈σαβ (t)σαβ (0)〉 (18)
kB T

1
σαβ = [∑N N−1 N
V
4.2
where mi, viα , and viβ are the mass and the - and β-velocity of bead i,
and rijα and Fijβ represent the -component separation distance and the
β-component force acting between beads i and j, respectively.

∞
G∗ (ω) = iω ∫0 e−iωt G(t) dt (20)

∞
G′(ω) = ω ∫0 G(t) sin(ωt) dt (21)
∞
G"(ω) = ω ∫0 G(t) cos(ωt) dt (22)
4. By considering a composite material as a three phase heterogeneous

structures (filler, matrix and interface), the effective stiffness matrix of
the system can be written as:

68
−1
𝐂 = 𝐂m + [(fp + fi )(𝐂i − 𝐂m )𝐀di di di
pi + fp (𝐂p − 𝐂i )𝐀p ][fm 𝐈 + (fp + fi )𝐀pi ]
(23)
where C is the fourth order stiffness tensor and f is the volume fraction
of each phase (p, m, i = particles, matrix and interface respectively). I
di
is the identity tensor. 𝐀di
p and 𝐀pi are the fourth order dielectric strain
concentration tensors of particles and effective particles (particles
including their interfaces). These are given by:
−1 −1
𝐀di
p = 𝐈 − 𝐒 [𝐒 + (𝐂p − 𝐂m ) 𝐂m ] (24)
fp −1 −1
[𝐒 + ((𝐂p − 𝐂m ) 𝐂m ] +
fi +fp
𝐀di
pi = 𝐈 − 𝐒 { −1 } (25)
fi −1
[𝐒 + ((𝐂p − 𝐂m ) 𝐂m ]
fi +fp
In Eqs. (24) and (25), S is Eshelby’s tensor for isotropic cylindrical

particles, given by:
5−4ν
𝐒1111 = 𝐒2222 = (26)
8(1−ν)
1−4ν
𝐒1122 = 𝐒2211 = 8(1−ν) (27)
3−4ν
𝐒1212 = (28)
8(1−ν)
𝐒1133 = 𝐒2233 = 𝐒3333 = 0 (29)
𝐒1313 = 𝐒2323 = 1/4 (30)
in which is Poisson’s ratio of the polymeric matrix.
5. The stiffness matrix of the interface can be calculated from the

inversion form, defined as:
{[cp 𝐂p 𝐀di di
p − cm (𝐂 − 𝐂m ) − cp 𝐂𝐀 p ] 𝐒 (𝐂m )
−1
+ ci 𝐈}𝐂i = Ci 𝐂 + [cp 𝐂p 𝐀di
p −
di
cm (𝐂 − 𝐂m ) − cp 𝐂𝐀p ](𝐒 − 𝐈) (31)
MARGIN OF
ERROR

69
MODA
Physics-based Model
MODEL 3
CONTINUUM model (solid mechanics of rubber & nanofiller)

Finite strain micromechanical analyses of the rubber/inclusion
composites.
ASPECT OF THE Input parameters for Rubber simulations are obtained from the
USER CASE TO BE post-processing of the results obtained from Model 1 and Model 2.
1.1
SIMULATED Experimental tests might be used to validate/calibrate the Rubber
Material law (visco-hyper-elastic law) and to validate the inclusion
spatial distribution.
1.2 MATERIAL Rubber (SBR) + Inclusions (silica) + Silane

3D periodic RVE
1.3 GEOMETRY
N.A
1.4 TIME LAPSE
MANUFACTURING Mechanical loadings
PROCESS OR Inclusion size and volume fraction
1.5
IN-SERVICE Inclusion distribution
CONDITIONS
PUBLICATION ON
1.6
THIS DATA

2.0 TYPE AND
NAME
MODEL Finite Volume: 3D Representative Volume Element (RVE)
2.1 ENTITY
Equation Mass & Momentum conservation equations from

continuum solid mechanics.
1. PE1. Mass conservation equation (continuity
MODEL equation):
PHYSICS/ ρ̇ + ρ𝛁. 𝐯 = 0
2.2 CHEMISTRY 2. PE2: Linear Momentum Balance
EQUATION ρ𝐯̇ − 𝛁. 𝛔 − ρ𝐛 = 0
PE
Physical The mechanical equilibrium equation is defined with
quantities regards to the stress tensor.
Relation The macroscopic stresses 𝛔 are defined as the average of

the element stresses acting over the representative
MATERIALS volume element (RVE):
2.3 RELATIONS
1
𝛔𝑴 = ∫ 𝛔𝐝𝐕
𝑉

70

quantities/ representative volume element and 𝑉 is the volume of
descriptors that element. This is the actual stress in the matrix or
for each the inclusion and is referred to as microscopic stress or
MR micro-stress.
SIMULATED Input parameters for simulation of rubber & nano-inclusion are

INPUT obtained from the post processing of the results obtained from Model 1
and Model 2
2.4
- Mechanical properties for Rubber/Silica/Silane
- Inclusions shape/size/distribution

NUMERICAL Finite Element solver.
3.1
SOLVER
Digimat-FE (http://www.e-xstream.com/products/tools/digimat-fe
3.2 SOFTWARE TOOL
N.A
3.3 TIME STEP
REPRESENTATIO MATERIAL weak form using a finite element discretization.
3.4
N RELATIONS, Incremental formulation is used for the visco-hyper-
MATERIAL elasticity of the material relations.

(if displacements are used) or an average stress (if tractions are
applied) within a homogeneous material of the same size as the
Representative Volume Element (RVE).
COMPUTATIONAL
Strain or stress driven in the spatial direction for which the user
3.5 BOUNDARY
would like to compute equivalent material properties.
CONDITIONS
ADDITIONAL
3.6 SOLVER
PARAMETERS
4 POST PROCESSING
THE PROCESSED The non linear stress–strain curves for different loadings like tensile,
4.1
OUTPUT planar-tension, shear for different strain rate values.
METHODOLOGIES Mean field method: In the mean field method, the effective stiffness
matrix is obtained by relating the average stresses to the average strains
inside the RVE.
4.2 First, the RVE is analyzed using the chosen approach (homogenization

71

MARGIN OF
4.3 ERROR Varies from 10% to 15%

72
MODA
Physics-based Model
MODEL 4
CONTINUUM model (solid mechanics of final component)
Calculation of the performance KPI (Static and Dynamical

Properties) from continuum model of the tire with fixed carcass
ASPECT OF THE using the use case loading conditions.
USER CASE TO BE
1.1
SIMULATED Input parameters for Rubber Composite (Rubber (SBR) +
Inclusions (silica) + Silane) are obtained from the post-
1.2 MATERIAL Particulate-reinforced composite rubber

Tire with Fixed Carcass: Tire Tread
The tread block is assumed to consist of homogeneous visco-
elastic rubber with no steel/textile interlayer reinforcement;
Texture indents the tread block in the vertical direction
1.3 GEOMETRY
15 days
1.4 TIME LAPSE
Combined Vertical and Tangential Loads.
Rubber temperature is maintained constant
Macro-distortion pre-stress (lateral stretching and twisting) of a
tread block prior stone-induced deformation is not included.
MANUFACTURING
PROCESS OR
Tangential load
1.5 Vertical load
IN-SERVICE
CONDITIONS
PUBLICATION ON
1.6
THIS DATA

73

MODEL
2.0 TYPE AND Continuum solid mechanics with visco-hyperelasticity.
NAME
MODEL
2.1 ENTITY Finite Volume
Equation
Mechanical equilibrium equation 𝜵𝝈 = 0
MODEL
PHYSICS/
2.2 CHEMISTRY Physical
EQUATION
quantities is the Cauchy stress
PE
Relation
Hyperelastic-viscous Zener model with one hyperelastic
spring using the two-term Mooney-Rivlin hyperelastic
law with a bulk term, in parallel with a hyperelastic
spring using the two-term Mooney-Rivlin hyperelastic
MATERIALS law and a dashpot representing linear viscosity.
2.3 RELATIONS
Physical
quantities/ 2x2 Mooney-Rivlin parameters a, b, ae and be for the
descriptors linear terms using the first and second invariant of the
for each right deformation tensors B=FFT, one bulk parameter c
MR used with the invariant of the deformation tensor F.
Linear viscosity .
SIMULATED
INPUT Material Relation properties of the reinforced rubber composite (Model
2.4
3)

NUMERICAL
3.1
SOLVER Non-Linear finite element method, software
CoMPoSTE, Proprietary non linear finite element software. LIST,

3.2 SOFTWARE TOOL
Luxembourg.
3.3 TIME STEP

NA
PHYSICS
EQUATION, The mechanical equilibrium equation is expressed in its
MATERIAL weak form (principle of virtual work)
RELATIONS,
MATERIAL ∫ 𝝈: 𝛿𝜺 𝑑𝑉 = ∫ 𝛿𝒖. 𝒕𝑑𝑆
𝑉 𝑆
COMPUTATIONAL Physical quantities are:

REPRESENTATIO - 𝑢 is the displacement
3.4 - 𝜎 is the Cauchy stress
N
- is the strain
- 𝑡 is the surface traction per unit area
- V is the domain volume
- S is the domain surface
The strains are computed by differentiation of the
displacements with respect to coordinate x.

74
𝜕𝑢𝑖 𝜕𝑢𝑗
𝜀 = +
𝜕𝑥𝑖 𝜕𝑥𝑖
The displacements u represented by linear or quadratic

interpolation.
The equation is discretized and finally take the form of
a set of algebraic equations in the form of:
[𝐾]{𝑞} = {𝐹}
Where [𝐾] is the system stiffness matrix, {𝑞} is the

vector of nodal displacements and {𝐹} is the vector of
nodal forces.
Contact (boundary condition nonlinearities): Interaction between tire

tread and the ground applied using rigid-to-flexible contact elements
COMPUTATIONAL using either the penalty or modified logarithmic barrier algorithm for
3.5 BOUNDARY
enforcing non-interpenetration condition. Frictional contact conditions
CONDITIONS
applied using penalty algorithm and Coulomb’s law for friction.
ADDITIONAL Penalty parameters for normal and tangential contact

3.6 SOLVER
PARAMETERS
4 POST PROCESSING
THE PROCESSED Output required for the KPI in the business layer:
OUTPUT - Tread Static Stiffness
4.1 - Tread Strength
- Contact Area/foot-print
METHODOLOGIES
Tread Contact Forces and stiffness: The contact model delivers the
contact forces during rolling. The forces are determined by the
condition that the tread has to be deformed due to the static load.
4.2 Contact Pressure/Contact Area: The Contact pressure can be directly

obtained from the nodal pressures without any smoothing process.
Owing to the complexity of the tread blocks, detailed tire and
numerical manipulation might be needed to obtain a rather smooth
distribution of the pressure field.
MARGIN OF
ERROR Main error comes from uncertainties in equivalent material properties
4.3 and the contact conditions uncertainties. Error from the solver is small.
The sum of the errors will be about 10%.

75
COUPLING & LINKING for all CASE STUDIES Simulated in project

COMPOSELECTOR

considered, based on their economic relevance. Hence the present MODA
interconnections. However this does not mean that the full modelling capability
will be necessarily used, without economic considerations evaluated by the
BDSS. Different modelling options are available by using only sub-parts of the
present MODA scenario.

76
MODA for CASE STUDY #1: Fuselage thermoplastic frame (AIRBUS)
In this modelling and simulation activity, a thermoplastic-matrix composite

fuselage frame will be designed and manufactured to replace conventional
airplane frame structure made of Aluminium or thermoset composites. The
1 USER CASE
main objective is the reduction of weight by about 20% without prejudice to
costs.

MODEL 2 MESOSCOPIC model (Dissipative Particle Dynamics - DPD)
CONTINUUM model (solid mechanics of resin & nanofiller +
MODEL 3
CHAIN OF fibers)
2
MODELS MODEL 4 CONTINUUM model (solid mechanics for thermoforming)
CONTINUUM model (solid mechanics of final component, linear
MODEL 5
response)
CONTINUUM model (solid mechanics of final component, non-
MODEL 6
linear response)

industrial users.
industrial users.
ACCESS commercial software for industrial and academic use.
4
CONDITIONS
Model 4: COMSOL Multiphysics, https://www.comsol.fr/, commercial software
for industrial and academic use.
Model 5: MUL2, http://www.mul2.com/ for academic use.
Model 6: ESI Virtual Performance Solution (VPS), https://www.esi-
group.com/software-solutions/virtual-performance/virtual-performance-
solution, commercial software for industrial and academic use.
MODEL #1 -> #2 (GREEN LINE): Bead size, system dimension and bead numbers, pairwise
interaction parameters from Model 1.
MODEL #1 & #2 -> #3 (GREEN & DARK RED LINE): Output of the Model 1 and Model 2 for the MR
relation of the matrix.
MODEL #3 -> #4 (RED LINE): equivalent mechanical properties from model 3 will be of use as
input in the enriched continuum simulations of the thermoforming process. Forming strategies by
AIRBUS. Equivalent mechanical properties as a function of temperature (380-400 °C).
MODEL #3 -> #5 (RED & VIOLET LINE): The mechanical properties of the composite (MR
relation of Model 3 and Model 4) will be used as input for Model 5. The effect of the manufacturing
process (thermoforming) will be included using input the results of Model 4.
MODEL #3 & #4 -> #6 (RED & VIOLET LINE): The mechanical properties of the composite
(MR relation of Model 3 and Model 4) will be used as input for Model 6 (potentially). The effect of the
manufacturing process (thermoforming) will be (potentially) included using input the results of Model
4. That includes Local fiber angle, thickness, Fiber Volume Content.

77
Four possible SCENARIOS available for the BDSS:

Workflow by model 5 (POLITO-MUL2) for preliminary design [stand-alone approach];
Workflow by model 6 (ESI), model 3 (DIGIMAT) and model 2 (TRIESTE): model 6
(VPS) takes a geometry from CATIA, the laminate definition, the plies and the material cards
from model 3 (DIGIMAT-MF for composites) or from model 2 (LAMMPS) [top-down
approach];
Workflow by model 1 (TRIESTE), model 2 (TRIESTE), model 3 (DIGIMAT) and
model 6 (ESI): model 1 (LAMMPS), model 2 (LAMMPS) and model 3 (DIGIMAT) take into
account the details of the nanofiller, while model 6 (ESI) takes into account the impact on
the component [bottom-up approach];
Workflow by model 1 (TRIESTE), model 2 (TRIESTE), model 3 (DIGIMAT), model 4
(LYON) and model 6 (ESI): model 1 (LAMMPS), model 2 (LAMMPS) and model 3
(DIGIMAT) take into account the details of the nanofiller, model 4 (COMSOL) takes into
account the thermoforming, while model 6 (ESI) takes into account the impact on the
component [bottom-up approach].

78
MODA for CASE STUDY #2: Automotive leaf-spring (DOW)
In this modelling and simulation activity, a thermoset composite will be

designed for a suspension leaf spring, which is one of the potential items for
higher strength in automobiles. Composite leaf springs serve as the elastic
1 USER CASE
elements and guiding mechanism of the suspension in automotive design.
Static and dynamic mechanical properties play a significant role in the material
selection.

MODEL 2 MESOSCOPIC model (DPD)
CONTINUUM model (solid mechanics: properties of the tows
MODEL 3
made of thousands of filaments)
CHAIN OF CONTINUUM model (solid mechanics: modeling of the
2 MODEL 4
MODELS preforming)
MODEL 5 CONTINUUM model (fluid mechanics of impregnation)
MODEL 6 CONTINUUM model (solid mechanics of curing)

industrial users
industrial users
ACCESS commercial software for industrial and academic use
4 Model 4: COMSOL www.comsol.com commercial software for academic and
CONDITIONS
industrial use
Model 5: PAM-RTM https://www.esi-group.com/ commercial software for
Model 6: PAM-RTM https://www.esi-group.com/commercial software for
Model 7: MUL2 http://www.mul2.com Proprietary code of the University of
Turin for academic use
MODEL #1 & #2 -> #3 (GREEN & DARK RED LINE): Output of the Model 1 and Model 2 for the MR
relation of the matrix.
MODEL #1 & #2 -> #4 (GREEN & DARK RED LINE): Information concerning the mechanical
properties as obtained in the Model 1 and Model 2 (stress-strain curve, tensile, shear and
bending stiffness of the yarns, Poisson ratio, Lamè constants) will be of use as input in the
enriched continuum simulations of the thermoforming process.
MODEL #2 -> #5 (DARK RED LINE): Viscosity from Model 2.
MODEL #3 & #4 & #6 -> #7 (BLUE & DARK GREEN & VIOLET LINE): Equivalent elastic material
properties of the composite by Model 3 and Model 4, after curing by Model 6; Equivalent density
of the composite by Model 3 and Model 4, after curing by Model 6; Residual stress field after curing
by Model 6.

79
MODA for CASE STUDY #3: Tire with a fixed carcass (GOODYEAR)
In this modelling and simulation activity, a rubber with nanofiller and

thermoplastic inclusions will be designed for a passenger tire platform with the
fixed carcass to separate the effects of the rubber from hard reinforcing
elements. The use of fixed carcass minimizes the model complexity and
1 USER CASE enables to capture possible improvement schemes. Actually, the tire carcass
is highly heterogeneous and anisotropic because they are composed of rubber
compounds, and textile and steel cords. Tire structural models are complex.
So we should focus on the tread model only. The tread is the part of the tire
that comes in contact with the road.
CHAIN OF MODEL 2 MESOSCOPIC model (DPD)

2
MODELS MODEL 3 CONTINUUM model (solid mechanics of rubber & nanofiller)
Model 1: LAMMPS
Model 2: LAMMPS
ACCESS
4 Model 3: DIGIMAT-FE
CONDITIONS
Model 4: CoMPoSTE, Proprietary non linear finite element software. LIST,
Luxembourg.
MODEL #1 & #2 -> #3 (GREEN & DARK RED LINE): Mechanical properties for
Rubber/Silica/Silane and inclusions shape/size/distribution by post-processing the results obtained
from Model 1 and Model 2.
MODEL #3 -> #4 (BLUE LINE): Material Relation properties of the reinforced rubber
composite by Model 3.

80
C&L Models (MODA) C&L

Activities #1 #2 #3 #4 #5 #6 #7 Properties
CASE STUDY #1: Fuselage thermoplastic frame (AIRBUS)
C&L 1.1 a-> ->m Pairwise interaction parameters.
C&L 1.2 a-> ->c MR: Phase properties of matrix,
fiber, nanoparticles and
composite. Future: interfacial
properties. [first example of
data exchange from TRIESTE
to X-ESTREME].
PEEK+MWCNT: MD elastic
properties (isotropic). Young
modulus, Poisson ratio and
density for the composite, as a
function of the concentration. In
model 3, (PEEK+MWCNT)+CF are
modelled by micro-mechanics
(mean field). It is possible to
calibrate the micromechanical
model for mimicking the MD
results.
Polymer name, nanofiller name,
nanofiller shape, diameter, length,
volume fraction and spatial
distribution. CF shape, diameter,
length, volume fraction and
spatial distribution. Add
dependence on temperature.
C&L 1.3 m-> ->c Same as above, namely phase
properties of matrix, fiber,
nanoparticles and composite.
Future: interfacial properties. Add
dependence on temperature.
C&L 1.4 c-> ->c Input: equivalent mechanical
property. Forming strategies by
AIRBUS. Equivalent mechanical
properties as a function of
temperature (380-400 °C).
Output: fiber orientation due to
thermoforming to be provided to
model 6
C&L 1.5 c-> ->c Mechanical properties composite
(see table by Andrea @GRANTA,
maybe the same table prepared
by for ESI can be used here, after
simplification).
(see table by Andrea @GRANTA).
Future: damage.
(file with fiber orientation due to
thermoforming by model 4).
Future: damage.
CASE STUDY #2: Automotive leaf-spring (DOW)
C&L 2.1 a-> ->m Pairwise interaction parameters.
C&L 2.2 a-> ->c MR relation of the matrix, DGEBA
at different level of curing (up to
85%).
C&L 2.3 m-> ->c MR relation of the matrix.

81
C&L 2.4 a-> ->c Stress-strain curve, tensile, shear

and bending stiffness of the yarns,
Poisson ratio, Lamè constants.
C&L 2.5 m-> ->c stress-strain curve, tensile, shear
and bending stiffness of the yarns,
Poisson ratio, Lamè constants.
C&L 2.6 m-> ->c Viscosity.
C&L 2.7 c-> ->c Equivalent elastic material
properties, equivalent density,
residual stress field.
CASE STUDY #3: Tire with a fixed carcass (GOODYEAR)
C&L 3.1 a-> ->m Pairwise interaction parameters
C&L 3.2 a-> ->c Mechanical properties, inclusions,
SBR (styrene-butadiene rubber) +
coated silica nanoparticles (with
different chemistry on the
surface), wetting-adhesion map,
different compatibilizers are used
for silica (OCTEO), zero contact
angle represents complete wetting
(nicely dispersed).
C&L 3.3 m-> ->c Mechanical properties, inclusions,
NP aggregation (DPD), SBR +
OCTEO, simulation box (200
nm)^3 (CULGI), viscoelastic
properties by MD (G’ and G’’), gel-
like properties emerge, only
relative values are computed.
C&L 3.4 c-> ->c MR properties of the reinforced
rubber composite.

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2

MODA: MODELING DATA-MODELS & INPUT/OUTPUT DATA

Lead Authors (Org) P. Asinari (POLITO), Patrick de Luca (ESI); M. M. Fouinneteau, S.

COMPOSELECTOR, 721105, MODA V3. Released on emmc.info on 30 January 2017

COMPOSELECTOR, 721105, MODA V3. Released on emmc.info on 30 January 2017

IMPORTANT DISCLAIMER: The project COMPOSELECTOR is about a Business

OVERVIEW of the SIMULATION

In this modelling and simulation activity, a thermoplastic-matrix composite

MODEL 1 ATOMISTIC model (MD)

Model 1: LAMMPS (http://lammps.sandia.gov), open-source for academic and

COMPOSELECTOR, 721105, MODA V3. Released on emmc.info on 30 January 2017

The continuum (micro-mechanics) model (Model 3) is used to compute the

The continuum model (Model 4) is employed to estimate the macroscopic

COMPOSELECTOR, 721105, MODA V3. Released on emmc.info on 30 January 2017

Molecular modelling Atomistic model

Thermal properties (Matrix,

Bead Rheological properties

Modelling resin & nanofiller + fiber

Material (Resin type, Fiber Mechanical response

Continuum model (#3)

- Material (Resin type; Fiber

Continuum model (#4)

Modelling component (L)

- Material (Resin type; Fiber

Continuum model (#5)

Continuum model (#6)

COMPOSELECTOR, 721105, MODA V3. Released on emmc.info on 30 January 2017

1 ASPECT OF THE USER CASE/SYSTEM TO BE SIMULATED

Density, glass transition temperature, mechanical and interfacial

Optimized molecular geometries are obtained from molecular

1.3 GEOMETRY Nanometers, 3D periodic cubic box.

1.4 TIME LAPSE NA

Laurini, E., Marson, D., Fermeglia, M., Pricl, S. COMPOSELECTOR:

2 GENERIC PHYSICS OF THE MODEL EQUATION

MODEL Equation Newton’s mechanics

COMPOSELECTOR, 721105, MODA V3. Released on emmc.info on 30 January 2017

COMPOSELECTOR, 721105, MODA V3. Released on emmc.info on 30 January 2017

· ij and r0ij are the Lennard-Jones 9-6 parameters for like

3 SOLVER AND COMPUTATIONAL TRANSLATION OF THE SPECIFICATIONS

NUMERICAL VERLET solver, finite difference method for Ordinary Differential

3.3 TIME STEP Femtoseconds

ADDITIONAL Interaction potential cut-off.

COMPOSELECTOR, 721105, MODA V3. Released on emmc.info on 30 January 2017

In homogenisation this is volume averaging. But also physics equations

1. At the atomic level, stress is expressed in a virial form:

in which V is the volume of the simulation cell, given by the sum of

2. The generalized constitutive relation of the equivalent continuum

σ11 C11 C12 C12 ε11

in which ij and ij are the stress and strain components,

3. To predict stress-strain behavior under unidirectional tension or

COMPOSELECTOR, 721105, MODA V3. Released on emmc.info on 30 January 2017

σ11 = C11 ε11 (3)

Similar expressions can be written by deforming the cell along

4. Under conditions of hydrostatic tension and compression, the

5. The Young modulus E and Poisson’s ration v are calculated from

∆E = Ecomp − (Ematrix + Efiller ) (7)

in which the interfacial area A is calculated as:

being x the shear or normal direction, respectively.

7. Vb is obtained by mapping the atomistic polymer chain onto a chain

COMPOSELECTOR, 721105, MODA V3. Released on emmc.info on 30 January 2017

in which Nmon is the number of polymer monomers making up the

Each solubility parameter i is calculated from the respective

From Eq. (14), the Flory-Huggins interaction parameters ij can