559

16
Modeling at the Nano Level:
Application to Physical Processes
Serge Lefeuvre
Eurl Creawave, Toulouse, France
Olga Gomonova
Siberian State Aerospace University, Krasnoyarsk, Russia
16.1 Introduction
The processing of heterogeneous materials was, from the beginning of human activity, the
fruit of experiments transmitted as hand-turns or empiric expressions. Nowadays, experi-
ments remain compulsory but are integrated into more accurate descriptions such as fnite
elements description. The partial differential equations, solved in orthogonal spaces, are
now solved in more complicated geometries thanks to fnite element method (FEM), but
the constants characteristic of heterogeneous materials keep usually a touch of empiri-
cism. For instance, the use of polynomial approximations is still largely spread.
The modeling at the nano level is an attempt to achieve a more precise description of
the blend, even if it remains impossible to describe the exact geometry of each nano grain.
Apart from preserving the grain proportion of each component, the grain to grain descrip-
tion opens the way to the description of the surface activities. This point is crucial since
more the volume is small, more its surface is active.
For a long time, the nano-level approach was understood as a pileup of spheres as shown
in Figure 16.1.
CONTENTS
16.1 Introduction ........................................................................................................................ 559
16.2 Filtration: An Ideal and a Fictitious Soil ......................................................................... 560
16.2.1 Porosity of Fictitious Soil ...................................................................................... 561
16.3 Meshing of Geometry Objects: Examples in 2D............................................................ 567
16.3.1 Examples of Objects ............................................................................................... 567
16.4 3D Modeling: Examples .................................................................................................... 575
16.5 3D and Capillaries ............................................................................................................. 580
16.6 Fluid Flow in the Capillaries ............................................................................................ 580
16.7 Microwave Heating ........................................................................................................... 581
16.8 Conclusion .......................................................................................................................... 582
References ..................................................................................................................................... 583
560 Computational Finite Element Methods in Nanotechnology
One of the best ways of modeling heterogeneous materials respecting granulometry is
to work at the level of nano grains. Mostly, during the investigation of materials and their
properties, researchers are interested in calculating the main characteristics of these mate-
rials, such as porosity, permeability, and permittivity [1,7].
Working at the nano level implies working on large numbers of objects. One way to
draw these objects is to start from meshes already used in FEM techniques. Meshes are
very attractive because they are automatically produced and because they completely fll
the domain. At last, because the mesher reduces the dispersion of the meshes to get a fair
description, the use of nano objects deduced from these meshes leads to a monodisperse
compound of nanoparticles.
In this chapter, it is shown how to transform meshes into objects and how to modify
them just using matrix analysis. The size and the number of the objects taken into consid-
eration are restricted by the memory number and the computational time of the computer
and also by the need for readable fgures. In most examples, 200300 objects are taken
into account depending on the number of PDEs to be solved after a general re-meshing.
The chapter is divided into two main parts: 2D and 3D modeling. Both of them begin
with raw objects, straight transposition of meshes, and present modifcations, namely,
homothetic reduction to get capillaries, grain joins, and so on.
In dealing with large numbers of objects, a pioneer was Leibenzon who worked on the
porosity of soils to understand, among others, the process of fltration. Some principal well-
known facts on the theory of granulated materials rest on his famous works, e.g.; on Ref. [6].
16.2 Filtration: An Ideal and a Fictitious Soil
Particles of natural fuids in natural soil [6] (such as water, gas, oil) move through the pores
of the soil; that is, these particles are transferred through the fnest channels which are
formed by the not closely contacted grains of the soil. Such kind of fuid motion in the soil
is called fltration [2,3].
FIGURE 16.1
Model of a granular material.
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561 Modeling at the Nano Level
Viscosity of fuid is very important because of utterly small cross section of pores and
because of slow velocities of fuids inside the pores. As a rule, the motion inside the pores is
accepted to be laminar, but it can be like vortical transfer because of curving canals and modi-
fcation of their cross section. Seeing that soil particles are the granules of awkward shapes
and different sizes, it is possible to fnd solution of equations which describe the motion of the
viscous fuid in such kind of medium. That is why some simplifed models were constructed.
There are two kinds of soils: an ideal and a fctitious. In case of ideal soil, all pores are
considered as cylindrical, and axes of these cylinders are parallel to each other. In case of
fctitious soil, all its granules are supposed to be spheres of the same diameter.
16.2.1 Porosity of Fictitious Soil
Assume that we have some natural soil of volume V
1
. All the granules of soil occupy
volume V
2
of the volume V
1
. Hence, a volume of pores in the V
1
equals V
3
= V
1
V
2
.
A value

m
V
V
V V
V
V
V
= =

=
3
1
1 2
1
2
1
1
is called porosity. It is obvious that 0 < m < 1.
Slichter determined a value of porosity of fctitious soil by means of simple geometrical
way [6,8,9]. The value of porosity obviously depends on confgurations of the spheres (which
represent grains of the soil). As all the spheres have got the same size, the distance between
the centers of two of the closest spheres equals to diameter of the sphere. Therefore, centers
of each eight contacting spheres are situated in summits of a parallelepiped, all planes of
which are rhombuses (Figure 16.2).
This rhombohedron is a basic model of the fctitious soil in Slichters method. Studying
of the geometrical properties of this model can give a possibility to calculate the value
of porosity m. Different dispositions of the soils spheres have two limiting states. One of
these states corresponds to the closest contact of spheres, another one implies not so close
contact. But in both the situations, the spheres are contiguous.
It is evident that angle of the rhombohedron planes is included into interval [60; 90]
(Figure 16.3). For every angle of the rhombohedron, there is another angle which is added
up to 180. That is why eight pieces of full spheres which are cut from eight concerned
spheres form one whole sphere.
P
S
N M
O
L
Q
FIGURE 16.2
Model of a fctitious soil: rhombohedron. (After Leibenzon, L.S., Motion of Natural Fluids in Porous Medium,
Technical and Theoretical Literature Publishing, Moscow, Leningrad, 1947; Slichter, C.S., Theoretical investiga-
tion of the motion of ground water, U.S. Geological Survey 19th Annual Report, Part II, 1899; Slichter, C.S., The
motions of underground waters, U.S. Geological Survey Water Supply Paper 67, 1902.)
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562 Computational Finite Element Methods in Nanotechnology
In Figure 16.4, there are diagonal sections SPLM and NOQR of the rhombohedron.
Let us obtain a value of the angle of the parallelogram SPLM, for example. For this, we
will circumscribe a full sphere from the vertex O of the rhombohedron. The radius of the
sphere equals d (Figure 16.5).
The diagonal section, jointly with the faces OAD and OAB, crosses this full sphere in
arcs which form spherical right-angled triangle ABC with right angle BCA. Perpendicular
BE dropped on diagonal OC is the altitude h of the rhombohedron. From the triangle ABC
follows

cos = cos cos . AB BC AC
But AB AC BC

= = =

, , ,
2
P
P
O
O
L L
Q
Q

FIGURE 16.3
Limited dispositions of spheres.
P
R
S
N
M

O
L
Q
FIGURE 16.4
Diagonal cross sections of the rhombohedron.
B
d
D
C
d
h
O
A
E

/2

FIGURE 16.5
Intersections of the full sphere.
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563 Modeling at the Nano Level
Hence,

cos
cos
cos
.

=
2
(16.1)
From (16.1), we get

sin cos
cos cos
cos
sin sin
cos
sin

= =

= 1
2
2
2
2
4
2 2
2 2
2
2 2
2
2
ccos sin
cos
sin
cos
cos .
2 2
2
2
2 2
2
2
2
4
2
1

=
=
As

4
2
1 2 1 1 1 2
2
cos ( cos ) cos ,

= + = + that

sin tan cos .

= +
2
2 1
From this expression, we obtain fnally

sin
sin cos
cos
cos
sin
cos
cos .

= + =
+
+
2
2 2
2
2
2 1
1
2 1
2
(16.2)
Further, from the right-angled triangle BEO, we can fnd

h d = sin . (16.3)
As area of the base of the rhombohedron is d
2
sin , then volume of the rhombohedron
equals

V hd
1
2
= sin .
With respect to formulas (16.2) and (16.3), the last expression becomes

V
d
1
3 2
1
1
=
+
+
sin cos
cos
.

(16.4)
V
2
is a sum of all eight pieces of full spheres located inside the rhombohedron; and as it
was stated earlier, V
2
equals to the volume of one whole sphere:

V
d
2
3
6
=

. (16.5)
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564 Computational Finite Element Methods in Nanotechnology
The porosity m, with respect to formulas (16.4) and (16.5), becomes

m
V
V
d
d
= =
+
+
1 1
6
1
1
2
1
3
3 2

( cos )
sin cos
.
Substitute sin
2
= (1 cos )(1 + cos ) into the last expression and obtain the fundamental
Slichters formula:

m =
+
1
6 1 1 2

( cos ) cos
. (16.6)
It follows from the Slichters formula that porosity of fctitious soil, which consists of
spherical particles, does not depend on diameters of these particles; it depends only on
their disposition and value of the angle .
The limit values of the angle are 60 and 90; therefore, an interval of theoretical
porosity, taking into account formula (16.6), is

0.259 0.476. m
As one can see from Figure 16.2, the area of a free space among the full spheres in a plane
which contains centers of these spheres, equals S:

S S S =
1 2
,
where
S
1
is an area of a rhombus
S
2
is a sum of areas of the circles parts inside this rhombus
It is easy to see that all four parts of the circles inside the rhombus form one whole circle
with area

S
d
2
2
4
=

.
The area of rhombus S
1

S d
1
2
= sin .
Hence,

S d =

sin .

4
2
Slichter introduced the following relation

n
S
S
S
S
= =
1
2
1
1
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565 Modeling at the Nano Level
and called it free space. This value describes the area of a fuid which goes through the
narrowest place of a pore channel. Taking into consideration expressions for S
1
and S
2
, the
value of n equals

n = 1
4

sin
.
(16.7)
and it includes into the interval

0.0931 0.2146. n
From the formula (16.7), one can see that the fctitious soil value of n does not depend on
diameters of the granules.
These results were obtained by Slichter. We decided to improve his results, because we
want to take into consideration not only the closest spheres contact but also the different
sizes of spheres. That is why we can inscribe spheres of a smaller diameter into the free
space among the granules. We consider the following model.
If we take into consideration not only the closest disposition of soil granules but also
different sizes of these granules, it will be able to inscribe new spheres of a smaller radius
into free space among the granules. So, we can get two variants of dislocation of the grains
(Figure 16.6a and b).
Let us obtain values of free space (n) and porosity (m) for the frst variant of dispositions of
the grains (Figure 16.6a). Let R be the radius of the grain of bigger size and r be the radius
of a smaller grain. Based on uncomplicated mathematical calculations, one can obtain that

r R = ( ) , 2 1
area of the square OPQL is

S R = 4
2
,
and value of the free space among the grains is

S R R r
1
2 2 2
4 = .
P
P
O
O
L
L
Q
Q

(a) (b)

FIGURE 16.6
Improved model.
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566 Computational Finite Element Methods in Nanotechnology
Further, volume of a cube, vertexes of which are located in the centers P, Q, L, O of whole
spheres, equals

V R = 8
3
,
and value of a free space among them is

V R R r
1
3 3
8
4
3
4
3
=
3
.
Finally, one can obtain values of free space and porosity, respectively:

n
S
S
R R R
R
m
V
V
R R R
= =

=

= =

3
1
2 2 2 2
2
1
3 3
4 2 1
4
1
2 2
2
8
4
3
4
3
2

( )
,
(
=

1
8
1
5 2 6
6
3
3
)
.
R

Applying the same way of reasoning to the second case of dislocation of the grains (Figure
16.6b), one can obtain the following meanings of correspondent values:

r R
S R
S S R r
V R
V V R r
=

=
=
=
=
2
2
2 3
3
1
2 3
2
4 3
4
3
8
3
1
2
3
1
3
;
;
;
,


33
.
And values of free space and porosity in this case are as follows:

n
S
S
R R R
R
= =

=

1
2 2 2
2
2
2 3 2
2 3
3
1
2 3
1
17 8 3
6 3

,

m
V
V
R R R
R
= =

=

1
3 3 3
3
3
4 3
4
3
8
3
2 3
3
1
4 3
1
52 3 81
27 3

.
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567 Modeling at the Nano Level
16.3 Meshing of Geometry Objects: Examples in 2D
The aforementioned analytical approach is very powerful but remains limited because it
is unable to describe any size of pores, up to no pores at all.
Working on the model represented in Figure 16.1, one can confront some diffculties.
One of them arises during changing the value of porosity: It is possible but complicated
to get the needed value using only the spheres and circles, even varying radii. And in this
case, the real value of opened porosity seems to be very approximate. Another problem
follows from the previous onetime of calculating and simulation. Even working with 2D
model (which is in fact an intersection of the sample), it takes too much time to resolve the
given task. Therefore, taking into consideration all these conditions, authors decided to
construct and work with another model of grain material.
To construct the corresponding model, the authors dealt with any automatic meshing,
used in FEM processes, which provides the user with all the necessary mathematical
tools.
Among these tools are matrix of coordinates of nodes and matrix of meshes. Using these
matrices, it is possible to process all the needed geometrical transformations: reconstruc-
tion of the grains elements, homothetic transformations, displacement, etc., to match all
the elements contained in a heterogeneous material which are already known by using
electronic microscopy [5].
The meshes used in FEM open the way to a new type of description, since they let
absolutely no vacuum. The counterpart is that the meshes have an angular geometry
as, for instance, triangles or tetrahedrons. To counterbalance this inconvenience, it is
possible to include, before meshing, objects of given shape such as circles or spheres or
any handmade form built using Bezier method. Bezier method is very useful in shaping
because it traces smooth shapes with a minimum number of variables and so facilitates
later computations.
The geometric objects are produced by meshing: Each mesh is transformed into an object
and then adjusted as needed using geometric transformation. This is done using Comsol-
MATLAB

which exchanges their data quite easily: Comsol provides a mesher and a solver
and exports data matrices to MATLAB which shapes and draws objects which, in turn, will
be imported by Comsol.
16.3.1 Examples of Objects
This part of the paragraph gives different examples in order to show the fexibility of the
method.
As it has already been said, the information about mesh and geometric objects is
imported by Comsol Multiphysics into the main matrices: Pt, the matrix of nodes (i.e.,
the coordinates of each node), and Tr, matrix of meshes (which contains the list of all the
nodes belonging to each mesh). For convenience, these matrices are contracted into one
matrix TrP which contains, instead of the number of the nodes, the set of the coordinates,
classifed as x, y, and z. This matrix also has the interest to ignore the doubles, triples, etc.,
sometimes introduced by the mesher for its own convenience.
The matrix TrP contains all the necessary information to reshape and draw the objects.
The objects can be modifed as needed. For instance, it is possible to reduce them by
homothetic transformation in order to let appear capillaries or to join two neighbors or to
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568 Computational Finite Element Methods in Nanotechnology
divide them. The order of objects, the lines of TrP, is given by the meshing. It is possible
to modify it as needed, for instance, to begin by the objects closed to a side or closed to a
point.
All these operations are made in MATLAB and then imported by Comsol; all the nano
objects are remeshed again for computing.
Example 16.1 Triangles in a square
Comsol draws a square width: 0.001 m, corner: (0,0). The chosen meshes give the size
of the triangles. For instance, the ultrafne meshing produces 25,127 meshes, that is,
158
2
. This amount of meshes would give as many triangles with a mean side of some
nanometers if the initial square would have a side around 0.1 m. The fnal meshing of
this arrangement will be at least 300,000 meshes which can be solved on a Station. Here,
in order to obtain simple fgures, the coarse method is preferred. Then, it is necessary
to run an application, for instance, electricity. Comsol exports data in a txt fle to get a
matrix of coordinates:
Pt = [
0.0 2.0E-4
0.0 1.0E-4
6.4200256E-5 1.6731408E-4
0.0 0.0
6.4200256E-5 6.731408E-5

7.461472E-4 9.097E-4
8.342704E-4 9.3145535E-4
6.922944E-4 8.1939995E-4
7.804176E-4 8.4115536E-4
8.685408E-4 8.629107E-4];
and a matrix of the numbers of elements (triangular):
Tr = [
2 3 5
1 3 2
2 5 4
3 6 5
8 9 11

399 402 401

404 405 407
403 405 404
404 407 406
405 408 407];
Comsol Multiphysics also exports the values of the variable at each node, but this infor-
mation is not needed at this point. Then, the following short fle produces a matrix TrP
[line,col] = size(Tr);
TrP = zeros(line,6);
for tt = 1:line
pt1 = Tr(tt,1);
pt2 = Tr(tt,2);
pt3 = Tr(tt,3);
TrP(tt,:) = [Pt(pt1,1) Pt(pt2,1) Pt(pt3,1) Pt(pt1,2) Pt(pt2,2) Pt(pt3,2)];
end
TrP;
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569 Modeling at the Nano Level
which is
TrP = [
0 6.4e-005 6.4e-005 1.0e-004 1.7e-004 6.7e-005
0 6.4e-005 0 2.0e-004 1.7e-004 1.0e-004
0 6.4e-005 0 1.0e-004 6.7e-005 0

6.4e-005 1.3e-004 6.4e-005 1.7e-004 1.3e-004 6.7e-005

1.0e-004 6.4e-005 1.6e-004 0 6.7e-005 6.7e-005];
Each line of the matrix TrP gives the summits of triangle; the coordinates are ordered:
the xs frst and then the ys.
Then, it is just to add, in a loop [1:line], the expression
fprintf(1,strcat(g_,num2str(tt), = line2([,x1s,,,x2s,,,x3s,],
[,y1s,,,y2s,,,y3s,]);n) )
where x1s and others are the string form of the abscissas of the frst node to get on the
screen
g_1 = line2([0,6.42e-005,6.42e-005],[0.0001,0.00016731,6.7314e-005]);
which will be imported by Comsol as a triangle to give Figure 16.7 (consists of 272
triangles).
This geometry may support a lot of physical expressions. For instance, it could be
a capacitance with a given repartition of permittivity on each triangle. Since the size
of the sample is very small compared to the wavelength, only the following electrical
equation is considered, that is, electric equation for a capacitance:

+ = ( ) , i V
r 0
0
FIGURE 16.7
Triangles reconstructed from the mesh information.
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570 Computational Finite Element Methods in Nanotechnology
The boundary conditions are the following: ground, electric potential, electric insula-
tion, and distributed impedance

n J = + ( ) . i V
r 0
which gives the possibility of surface properties different from volume ones.
The mean permittivity is obtained after integration of the normal current I
t
over a
boundary. For instance, if the upper side is at the potential V, the downer at the ground,
and the left and right are isolated, I
t
is

I jC V j V
t m
= =
0
with j
2
= 1. In 2D, I
t
and C have the meaning of a density in the z direction, and the exact
length of the side disappears in the case of a square.
If the triangles have a pure permittivity and if there is a continuity between them,
the value of I
t
will be a pure imaginary number (e.g., 0.005596j [A/m]). But if the inside
boundaries between the triangles are supposed to be lossy for any reason, as Comsol
gives the possibility under the label Distributed impedance, then the behavior of the
square is changed.
Figure 16.8 shows the current lines (plain lines) and the electric feld (arrows). The
electric feld points the infuence of the conductive layer. The frequency measurement
gives an insight on the infuence of the conductive boundaries, that is,

f e I i
y
= = +
=
1 9 49 868574 0 094599
0 001
[ ] . . [ ].
( . )
Hz A m /
FIGURE 16.8
The lines of current are plain; the arrows stand for the electric feld.
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Note that the following conditions were chosen in this example:
for the triangles,
r
= 10;
ground for y = 0;

V y = 1 for = 0.001;

= 1e5 [S/m], = 10 for = 0, and = 0.001;
r
x x
for internal boundaries, = 1e5 [S/m],
r
= 10.
The disturbances are due to the conductivity of the side of the triangles compared to
the permittivity of their surface.
Example 16.2 Capillaries in a square
Capillaries are introduced by reducing the size of the triangles. There are many possible
ways to get this result. Among them, the homothetic reduction with the mass center as
base point is the most simple because it is fully automated. Starting from TrP and giving
rh as the reduction factor, the new nodes are immediately obtained. But this result is to
be corrected so that the bases of the triangles on the side of the square form a straight
line. Moreover, it is necessary to add an outside square to close the domain and get the
following result.
To reconstruct triangles according to the meshing and to transform them into inde-
pendent objects, each number of nodes correlates with its coordinate. After that, it is
possible to apply any transformation, for instance, to change sizes of this triangles-
objects applying homothety relative to the center of gravity of each triangle.
For this purpose, the mass center of each triangle (point PtG) using the well-known
formula was calculated, and every point PtG was considered as a center of homothety. By
changing a value of the homothety coeffcient rh, we obtain needed sizes of the triangles:
% ptG - center of gravity of triangle
ptG = ([Pt(pt1,1)+Pt(pt2,1)+Pt(pt3,1),
Pt(pt1,2)+Pt(pt2,2)+Pt(pt3,2)])/3;
% coefficient of homothety
rh = 0.85;
xx = [Pt(pt1,1) Pt(pt2,1) Pt(pt3,1)];
yy = [Pt(pt1,2) Pt(pt2,2) Pt(pt3,2)];
% homothety
xx = ptG(1,1)+rh
*
(xx-ptG(1,1) );
yy = ptG(1,2)+rh
*
(yy-ptG(1,2) );
geomplot(poly1([xx], [yy]) );
hold(on)
As a result, the following model was constructed (Figure 16.9). In this model, the tri-
angles represent the nanoparticles separated by pores. Obviously, the mathematical
treatment can provide any desired grading of the particles size.
As noted, one can adjust a value of a free space among the triangles by changing the
coeffcient of homothety rh. This way, the needed value of porosity of the material can
be obtained. Here, reduction ration rh = 0.8 (that corresponds to an approximate value
of porosity 30%).
It is interesting to operate this drawing with NavierStokes equation because the tri-
angles are not active in the fow transfer or just active through the friction on their sides
(no slip) or leaking wall. With the frst physical conditions this drawing produces the veloc-
ity feld shown on Figure 16.10. The arrangement of the Figure 16.9 produces the velocity
feld shown on the Figure 16.10 on which the lighter areas represent the higher velocities.
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572 Computational Finite Element Methods in Nanotechnology
Figure 16.10 shows the amplitude of the fuid velocity and the arrows its direction.
Comsol Multiphysics provides the velocity in each output; this result immediately gives
the mean value of the permeability function, among others, of the size of the capillaries.
The conditions which were chosen for this example are as follows:
Incompressible NavierStokes equation:

( ) ( ( ( ) )),
;

u u u u
u
T
= +
=

0
The triangles are inactive.
Capillaries: fuid density = 1000 [kg/m
3
], dynamic viscosity = 0.01 [Pas];
Boundaries: x = 0.001, P = 0.715 [Pa]; x = 0, P = 0; y = 0 and y = 0.001, wall;
The computed value of the integral velocity feld is 1.223114e-10 [m
2
/s].
Example 16.3 Microwave sintering
The same geometry can be used to simulate the sintering of a mixture of large grains
(triangles) coated with smaller ones supposed to fll the precedent capillaries [4,5]. The
modeling uses two equations: one is for the electric capacitance and the other is for the
heating. The source term of the heat equation is only in the capillaries (the very small
nano grains have a good ability to catch the electrical energy and transform it into
thermal energy while the larger grains do not have this ability). The large grains heat
by conduction, and since the source is in the very heart, the heating is very fast. The
surface of the square is not well heated; usually an infrared heating has to be added to
get a fair homogeneity.
Figure 16.11 shows the temperature feld with a lower temperature inside than on
their boundaries. This is a typical requirement for sintering applications.
FIGURE 16.9
Capilleries in triangles.
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573 Modeling at the Nano Level
FIGURE 16.10
Velocity feld.
FIGURE 16.11
Temperature feld.
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574 Computational Finite Element Methods in Nanotechnology
Conditions in this example:
Heat transfer equation

C T t k T
microwave pover
p
=

/ ( )
,
;
0
Boundary conditions: thermal insulation, temperature;
For triangles
r
= 10;
For capillaries
r
= 10 i;
Thermal conductivity = 4 [W/mK].
Example 16.4 Introduction of a bean into the geometry
It may be necessary to add grains which are not produced by an initial meshing, that is,
which are not triangles. They will be produced, for instance, by copying a microphotog-
raphy. Nevertheless, the triangles will remain necessary to fulfll all the space. Figure
16.12 gives an example in which a large grain looks like a bean. The line is made only
with ellipses (Bezier curves) and straight lines to facilitate the meshing before computing.
This drawing was obtained in three steps.
The frst step was to draw a square with the bean, and then to extract the bean from
the square so that the domain had a hole inside it. This is to separate the meshes (tri-
angles) from the bean.
Then, the remaining space was meshed to give triangles and capillaries, exactly as
previously. A rectangular envelop was added to close the domain.
In the third step, the bean was reintroduced after a slight reduction.
NavierStokes equation is a good tool to look at the behavior of this geometry. All the
objects are supposed non-active and the boundary conditions are the same as the frst
FIGURE 16.12
Bean inscribed into geometry.
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575 Modeling at the Nano Level
model. Figure 16.13 shows the fuid velocity, amplitude (shadow), and direction arrows.
As expected, the bean is an obstacle with a shadow effect in the back and a badly irri-
gated area in the front.
Figure 16.14 is a lens effect on the upper left corner of the previous sample.
Obtained value of integral velocity feld is 6.821822e-11 [m
2
/s]. As compared with the
preceding case, the fuid fow is normally decreased by the bean.
Example 16.5 Introduction of corks in the geometry
Starting from the capillary geometry, it is possible to add, by hand, new objects in their
junctions. These objects could simulate corks, for instance in wet clay, which stop the
fow. When they are heated, they dry and shrink, opening the way to the fow in the
capillaries (Figure 16.15). For instance, they catch energy and their gas permeability
increases with their temperature. At the beginning, the capillaries are full of gas which
escapes when the permeability of the corks increases.
Gas is confned in capillaries closed by corks. Electrical energy opens the doors.
Figure 16.16 shows the gas pressure at a given time.
16.4 3D Modeling: Examples
The principle of 3D modeling is very similar to 2D:
To start with a cube, 1 mm side with a lower left summit at (0; 0; 0)
To choose a coarse meshing and run any application
To export the data in txt fle
FIGURE 16.13
Velocity feld, the lighter areas represent higher velocities.
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576 Computational Finite Element Methods in Nanotechnology
The exported matrices look like
% Matrix of coordinates
Pt = [
0.0 0.0 0.0
0.0 2.5E-4 2.5E-4
10
4
10
4
9.5
8.5
7.5
0.5 1 1.5 2 2.5 3
8
9
FIGURE 16.14
Enlargement of the upper left corner of Figure 16.13.
FIGURE 16.15
Distribution of gas pressure, the higher pressures are in the centre of the square and the lower on the sides.
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577 Modeling at the Nano Level
0.0 0.0 5.0E-4
0.0 5.0E-4 5.0E-4
0.0 2.5E-4 7.5E-4

0.0 5.0E-4 5.0E-4

7.5E-4 5.0E-4 2.5E-4
7.5E-4 7.5E-4 5.0E-4
5.0E-4 5.0E-4 5.0E-4
0.0010 5.0E-4 5.0E-4];
and
% Matrix of elements (tetrahedrons)
Tr = [
2 5 8 3
3 2 7 8
3 7 9 8
8 3 5 9
7 3 1 2

238 233 235 239

237 233 231 232
238 235 232 234
239 236 233 235
240 239 237 238];
As for the 2D case, it is convenient to form the matrix TrP which gathers, in each line, all
the coordinates classifed as xs, ys, and zs. This matrix has 12 columns. Then, it is enough
to add, in a loop on TrP lines, the following sentence
FIGURE 16.16
Corks in nodes of capillary net.
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578 Computational Finite Element Methods in Nanotechnology
fprintf(1,strcat(g_,num2str(tt), = tetrahedron3([,xxstr,;,yystr,;,
zzstr,]);n) )
to get on the screen
g_1 = tetrahedron3([0 0 0.00025 0;0.00025 0.00025 0.00025 0;0.00025
0.00075 0.0005 0.0005]);
xxstr is the string corresponding to the four xxs and similarly for yys and zzs.
The set of all the g_i imported into Comsol produces a cube full of tetrahedrons
(Figure 16.17).
Figures 16.18 and 16.19 give the result of the experimentation of this drawing seen as a
capacitance: The ground is at the lower side (z = 0), the potential at the higher (z = 0.001),
and the lateral sides are said to be isolated. The tetrahedrons have the same permittiv-
ity and all the internal boundaries have an electrical conductivity . The behavior of the
capacitance is highly dependent on the ratio between and . In the frst fgure, ;
it is the opposite in the second one. The current lines are those of a pure capacitance in
Figure 16.18, that is perfectly straight when they are highly disturbed in Figure 16.19.
The equipotential surface, the grey voile on the Figure 16.19, also show the infuence
of the conductive boundaries. This kind of result helps to understand the infuence of
surface defects, for instance, in a sintering: The measurement of the output current versus
frequency gives an insight into the internal boundaries.
To obtain these results, the following conditions were chosen:
For tetrahedrons
r
= 10;
On the boundaries: V = 1 for z = 0.001; ground for z = 0;
x
y
z
FIGURE 16.17
Cube full of tetrahedrons.
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579 Modeling at the Nano Level
For lateral faces of the cube: isolation
Inside boundaries: = 1000,
r
= 10.
The only difference between the two results is the frequency: 1e-6 Hz for the frst, 1e9 Hz
for the second. The use of non-continuous boundaries is lighter to be solved since it avoids
the use of capillaries to simulate the grain joins.
At last, if the tetrahedrons have different physical values and if the repartition is known,
this type of model gives a mean value of the cube behavior. When the repartition is not
known, it is necessary to look to statistics, that is, to make different tries and choose.
FIGURE 16.18
Current fows straight lines in the capacitance if the tetrahedrons have no surface conductivity.
x
y
z
FIGURE 16.19
Deformed current lines and equipotential surface (grey voile) in the capacitance if the tetrahedrons have a high
surface conductivity.
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580 Computational Finite Element Methods in Nanotechnology
16.5 3D and Capillaries
The capillaries are obtained by homothetic reduction of the tetrahedrons centered on the
mass center. Since the tetrahedrons are not identical, this reduction produces irregulari-
ties which must be corrected for the tetrahedrons on the face. Elsewhere, it would be very
diffcult to close the domain.
The correction has to be introduced before the loop on TrP transforming the meshes in
objects. In fact, the preliminary treatment was the following:
The matrix of the reduced tetrahedrons is called TrPr.
Two loops on the lines and the columns of TrP fnd the points located on the faces
of the cube, that is, x = 0 or x = 0.001 and the same for y and z. Let (line_i,col_j) be
one of these results. It indicates that the value of TrPr (line_i,col_j) which is surely
not null (neither equal to 0.001) must be kept to zero (or 0.001) to reintroduce the
given points exactly on this surface.
In this way, the tetrahedrons on the face will exactly ft to initial cube as shown
in Figure 16.20. This fgure shows grains and capillaries, and in shadow the input
into capillaries from one face. Here, reduction factor is rh = 0.8, which corresponds
to the value of porosity 7%.
16.6 Fluid Flow in the Capillaries
This cube is experimented by solving NavierStokes equations. The tetrahedrons are not
active, input and output are on two opposite faces of the cube (x = 0 and 0.001), and the
remaining lateral faces are said to be a wall. Figure 16.20 shows also the input face, and
Figure 16.21 gives an example of the velocity feld.
The tetrahedrons are active but only the capillaries are supposed to catch electrical
energy. The cube is seen as a capacitance. The heat conductivity is supposed to be low,
which is the case in many applications, and the face of the cube is chemically isolated.
x
y
z
FIGURE 16.20
Cube full of reduced tetrahedrons with input capillaries (in grey).
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581 Modeling at the Nano Level
16.7 Microwave Heating
Figures 16.22 and 16.23 show the result of the microwave heating of the capillaries full of
liquid water, nanoparticles, or any kind of susceptor. The electrical energy transformed
into heat energy is, by the same time, diffused to the tetrahedrons. The result is deeply
x
y
z
FIGURE 16.21
Velocity feld.
FIGURE 16.22
Temperature of the tetrahedrons surface.
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582 Computational Finite Element Methods in Nanotechnology
dependant on the ratio between the input and the output power into and from the cap-
illaries. Moreover, the density of the capillary network is also an important factor of
homogeneity.
16.8 Conclusion
Automatic meshing and its associated nano objects is a convenient way to produce, in
2D and 3D as well, full spaces without any forgotten vacuum. As a consequence, it lets
the boundaries play their specifc behavior. At last, it is compatible with all the geometri-
cal shapes, circles, spheres, and so on but also shapes extracted from experimentation as
shown with the bean.
Finally, automatic meshing can be seen as a way to fll with nanoparticles spaces let
empty between objects previously implanted.
Two different applications were described throughout the chapter:
1. Computation of mean values of physical constants of heterogeneous material, for
instance, thermal and electric conductivity, permittivity, etc., with or without the
grain joins infuence
2. Evaluation of capillary fows leading to an inside knowledge of permeability, let-
ting out of the computation the nanoparticles which act only by their surfaces, but
keeping them
On these geometries, it is possible to use all the classical FEM used for drying, sintering,
microwave heating [4], and so on.
FIGURE 16.23
Net heating in light and lines of thermal currents.
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583 Modeling at the Nano Level
As a consequence, when a problem is solved in a small domain, it is possible to enlarge
the solution to larger domains, just by matrices association. Comsol Multiphysics and
MATLAB softwares were used (run on an HP Z800, 16 proc, 64 Gbits).
References
1. Akulich P.V. and Grinchik N.N., Modeling of heat and mass transfer in capillary-porous
materials, Journal of Engineering Physics and Thermophysics, 71, 2, 1998, 225233.
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Russia, 1984 [in Russian].
3. Gubkin I.M., Study of Oil, Nauka, Moscow, Russia, 1975 [in Russian].
4. Lefeuvre S. and Gomonova O., Microwave heating at the grain level, Proceedings of COMSOL
Conference 2010, Paris, France, November 1719, 2010.
5. Lefeuvre S., Federova E., Gomonova O., and Tao J., Microwave sintering of micro- and nano-
sized alumina powder, Advances in Modeling of Microwave Sintering: 12th Seminar Computer
Modeling in Microwave Engineering and Applications, Grenoble, France, March 89, 2010,
pp. 4650.
6. Leibenzon L.S., Motion of Natural Fluids in Porous Medium, Technical and Theoretical Literature
Publishing, Moscow, Leningrad, 1947 [in Russian].
7. Selyakov V.I. and Kadet V.V., Percolation Models of Transfer Processes in Porous Media, Nedra,
Moscow, Russia, 1995.
8. Slichter C.S., Theoretical investigation of the motion of ground water, U.S. Geological Survey
19th Annual Report, Part II, 1899.
9. Slichter C.S., The motions of underground waters, U.S. Geological Survey Water Supply Paper
67, 1902.
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