Research Article

Advances in Mechanical Engineering

2016, Vol. 8(8) 1–6
Ó The Author(s) 2016
Mathematical modeling and numerical DOI: 10.1177/1687814016656965
aime.sagepub.com
simulations of the motion of
nanoparticles in straight tube

Messaoud Bounkhel

Abstract
Nanotechnology is a very important field in science and technology, and research projects in this domain attract consid-
erable funding. The existing research works in nanotechnology deal with chemical, physical, and biological issues or a
combination of these fields, but very small number of works has been undertaken on mathematical modeling.
Mathematical models can greatly reduce the time involved in experimentation, which in turn reduces the research cost.
In this article, we consider the mathematical modeling of the motion of nanoparticles in a viscous flow inside straight
tube. Illustrative simulations of the model are provided.

Keywords
Mathematical modeling, nanoparticles

Date received: 7 March 2016; accepted: 15 May 2016

Academic Editor: Xiaotun Qiu

Introduction Based on these motivations, we started working on

In this article, we are working on the modeling and
simulations of some important phenomena raised in
biotechnology and medicine at the nanoscale. We focus
on the modeling and simulations of the motion of nano-
particles in artificial straight microtubes. The case of
human capillaries (see Figure 1) and more complex arti-
ficial capillaries will be the second phase of our research
work (forthcoming papers).
Our motivations come from the great impact of
nanotechnology and biotechnology on pharmacology
for improving performance of many drugs and allowing
the use of new drugs and new therapies. Also, nanopar-
ticles can be manufactured and used as drug delivery
systems to (1) deliver drugs specifically at places where
diseased cells are, and optimally control drug release
rates—preprogrammed, self-regulated, and remotely
controlled delivery vehicles; (2) locate diseased cells or
tumoral masses and estimate the state of the disease;
and (3) carry diagnostic agents (fluorescence molecules)
to enhance imaging.
the following research direction: modeling and simula-
tions of the motion of nanoparticles in straight tubes
(the case of general shapes will be the subject of forth-
coming papers) and taking into account all the interac-
tions between them and with walls and obstacles. On
this direction, we obtained satisfactory numerical simu-
lations in the simplest prototype of straight circular
capillaries (see Figure 2).
The main task of the mathematical model used in
our analysis is the non-overlapping of the nanoparticles
and the obstacles inside the channel during the simula-
tion. In a forthcoming paper, we will treat more com-
plex situations in which we will take into account all
Department of Mathematics, College of Science, King Saud University,
Riyadh, Saudi Arabia
Corresponding author:
Messaoud Bounkhel, Department of Mathematics, College of Science,
King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
Email: bounkhel@ksu.edu.sa

Creative Commons CC-BY: This article is distributed under the terms of the Creative Commons Attribution 3.0 License
(http://www.creativecommons.org/licenses/by/3.0/) which permits any use, reproduction and distribution of the work without
further permission provided the original work is attributed as specified on the SAGE and Open Access pages (https://us.sagepub.com/en-us/nam/
open-access-at-sage).
2 Advances in Mechanical Engineering
Figure 1. Examples of human capillaries.
Source: http://www.gettyimages.com/detail/photo/light-
micrograph-of-a-capillary-network-high-res-stock-photography/
128626702
https://harmoniaphilosophica.files.wordpress.com/2012/04/
blood-vessels.jpg
Figure 2. Straight circular capillaries.
the possible forces governing the flow inside the micro-
channel (for instance, the forces exerted by the blood
(or liquid) stream, gravitation, and electromagnetic
interactions) and all the possible forces between nano-
particles and surfaces (for instance, Van der Waals,
steric-polymer forces, electrostatic interaction (repulsive
and attractive), hemodynamic forces, buoyancy, etc).
Also, the shape of the channel will be taken in a more
general form, that is, the walls will be a function h(z) of
the distance to the axis of the channel. Based on our
expected numerical simulations, we will produce nano-
channel with different shapes and test the obtained
results and then optimize the design of the produced
nanochannels.
The present work is organized as follows. The section
‘‘Notation’’ is stated in Appendix I and it contains the
notation that will be used throughout the paper. In section
‘‘Non-overlapping algorithm,’’ we build and analyze the
algorithm that will be used to ensure the non-overlapping
of the nanoparticles. Section ‘‘Dynamical system of the
motion of nanoparticles’’ is devoted to derive the dynami-
cal system governing the motion of nanoparticles inside
the micro-channel. In section ‘‘Illustrative simulation,’’ we
present our satisfactory numerical simulations.
Non-overlapping algorithm
In this section, we present a numerical scheme that can
be used to handle contacts between rigid disks. This
numerical scheme will be our main powerful tool to
simulate without overlapping the motion of nanoparti-
cles. This algorithm has been introduced by Maury1 for
studying inelastic collision problems and used by
Maury and Venel2 for the modeling of microscopic
crowd motion. For another application of this algo-
rithm to other practical problems (to obstacle avoid-
ance of mobile robots), we refer the reader to Hedjar
and Bounkhel.3
Consider N nanoparticles identified to inelastic disks
with different radii Ri , i = 1, . . . , N. The aim is to pro-
duce a numerical simulation of the motion of nanopar-
ticles inside a given domain O  R2 (in the present
work, O is a straight tube) during a given interval time
½0, T  and subject to obstacles (static and dynamic).
We consider the configuration vector
q = (q1 , q2 , . . . , qN ) 2 R2N where qi is the center of the
disk i with coordinates (xi ; yi )T . To ensure the non-
overlapping of nanoparticles and obstacles, we consider
the following set of admissible configurations
Q = fq 2 R2N : Dij (q)  0, 8i, jg ð1Þ
where Dij (q) = k qi  qj k (Ri + Rj ) is the distance
between the inelastic disks i and j. Note that the mathe-
matical interpretation of the non-overlapping of the
inelastic disks i and j at time t is the non-negativity of
the distance Dij (t). Starting from a given admissible
configuration q(t) at time t, we wish to guarantee that
q(t + h) 2 Q after a small value of unit of time h.0,
that is, the new configuration vector q(t + h) is admissi-
ble. For this purpose, we define the admissible velocity
set
Ch (q) = fv 2 R2N : Dij (q) + hrDij (q)  v  0, for all i\jg
ð2Þ
Here, rDij (q) denotes the gradient vector of Dij (q).
Assume that qn is a given admissible configuration at
time tn 2 ½0, T , that is, qn : = q(tn ) 2 Q. The next con-
figuration qn + 1 after h unit of time is qn + 1 = q(tn + h).
Using the first-order approximation of the distance
function Dij (  ), we have
Dij (q(tn + h)) = Dij (q(tn )) + hrDij (qn )  q(t
_ n) ð3Þ
Taking the real velocity at that time tn lying in Ch (qn )
yields
Dij (qn ) + hrDij  q(t
_ n)  0
and hence q(tn + h) 2 Q.
Let U (q) = (v1 , v2 , . . . , vN1 ) (with vi = (vxi , vyi )) be
the velocity of all nanoparticles obtained after solving a
system of differential equations (see section
‘‘Dynamical system of the motion of nanoparticles’’ for
the the construction of such system). U (q) is called the
desired velocity of all nanoparticles. To ensure the non-
Bounkhel
overlapping of all the nanoparticles and obstacles, we
consider the following iterative scheme:
Assume that qn 2 Q, that is, the configuration vector
qn at time tn is admissible. Then, the next configuration
qn + 1 will be defined by the following relation
qn + 1 : = qn + hwn + 1 ð4Þ
where wn + 1 is the projection of the desired velocity at
time tn over the admissible velocities set at the same
time, that is, wn + 1 2 Ch (qn ) and satisfies the convex
constrained minimization problem (P n )
k wn + 1  U (qn )k2 = Minv2Ch (qn ) k v  U (qn )k2
The numerical scheme (4) can be seen geometrically
as wn + 1 is the nearest direction to the desired velocity
U (qn ) in the admissible velocity set Ch (qn ) ensuring the
non-overlapping of nanoparticles and ensuring that the
real velocities will be very close to the desired velocities.
It is very important to note that the convex minimiza-
tion problem P n can be solved numerically by any suit-
able solvers for the determination of the value of wn + 1 .
In this article, we combine the previous algorithm with
a kinematic model of nanoparticles (that we describe in
the next section) to produce a numerical simulation of
a given huge number N of nanoparticles with the main
task avoiding, during the time interval, the overlapping
of nanoparticles and the avoidance of some given
obstacles.
Remark 1. The main characterizations of the above
algorithm are as follows: as explained before, the first
one is the non-overlapping between the disks, which is
ensured by the setup of the algorithm. However, the
second characterization, which is the most requested in
numerical analysis, is the continuity of the trajectory of
the nanoparticles generated by the algorithm. This
property of smoothness has been proved by Maury and
Venel2 (see also section 3 in Hedjar and Bounkhel3).
Dynamical system of the motion of
nanoparticles
In this section, we are going to build the system of dif-
ferential equations of the motion of nanoparticles inside
a straight tube.
Consider the motion of N nanoparticles in a viscous
flow inside a tube of width a and length l and bounded
by two horizontal walls as shown in Figure 4. Let
(x, y, z) be a right-handed system of rectangular
Cartesian coordinates, of which the x axis points to the
axis of the tube and has the direction of the flow, and
the z axis points to the fluid normal to the wall as
shown in Figure 3. For simplicity, we assume that the
motion of the nanoparticle is constrained to the
3
Figure 3. Nanoparticles inside a straight tube.
xz-plane, that is, the nanoparticle center is always in the
y = 0 plane, and there is no rotation of the nanoparticle
about the z-axis. The nanoparticle, therefore, has two
degrees of freedom: its motion is fully described by spe-
cifying (xi , zi ) as functions of time t, where xi and zi are
coordinates of the center of nanoparticle i.
The trajectory of each nanoparticle is governed by
the forces exerted by the flow (blood stream) and the
gravitation. Forces acting on nanoparticles include
hemodynamic forces, buoyancy, Van der Waals interac-
tions between nanoparticles each-to-other and between
nanoparticles and walls.
To derive the equations describing the motion on
the x-axis and on the z-axis, we apply (as suggested by
Zhao et al.4) the balance principle of forces acting on
the nanoparticles.5 The balance of forces acting on the
nanoparticles requires, for each nanoparticle i, a system
of two equations on the x-axis and the z-axis. So, on
the z-axis, we have, for any nanoparticle i, the follow-
ing equation
X 4p
½hw5 1 (zi ) + hw5 2 (zi )  vzi  Fij  Fiw = gRDr ð5Þ
j6¼i
3
where Fij is the force exerted over nanoparticle i due to
van der Waals’ interaction energy between the nanopar-
ticle i and nanoparticle j,5 that is
AR3i
Fij =
D4ij
where Dij is the distance between the nanoparticles i
and j, and Fiw is the force exerted over nanoparticle i
due to van der Waals’ interaction energy between the
nanoparticle i and the walls, that is
Fiw = jFiw1  Fiw2 j
where Fiwk is the force exerted over nanoparticle i due
to van der Waals’ interaction energy between the nano-
particle i and the wall k(k = 1, 2) and given by5
4 Advances in Mechanical Engineering

Figure 4. Motion of 500 nanoparticles inside a straight microtube.

   
AR3i hw1 k (zi ) =
48
pmRi ln 1 
Ri
+
Ri
ð8Þ
Fiwk = 15 Ri + dwk, i Ri + dwk, i
dw4k, i
and
where dwk, i is the distance between the nanoparticle i
and the wall k(k = 1, 2) (see Figure 4), that is,
hw6 k (zi ) = 6pmRi
dw2, i = a  zi  Ri and dw1, i = a + zi  Ri . Here, "    1:4829 #
vxi = dxi =dt and vzi = dzi =dt. Clearly, Fiw = 0, whenever 9 Ri Ri
the nanoparticle i is on the axis of the tube, since 1+ + 0:13868
16 Ri + dwk, i Ri + dwk, i
Fiw1 = Fiw2 . The function hw5 k is called the hemodynamic
resistant force5,6 induced by the wall wk , (k = 1, 2), on ð9Þ
the z-axis which is given by4 Equations (5) and (7) are, respectively, the force bal-
"  # ance in the x- and z-directions. In these equations, Ri is
1 1 Ri the radius of nanoparticle i, Dr is the difference between
hw5 k (zi ) = 6pmRi  Ri + 8 log 1  z ð6Þ
1  zi i mass densities of the nanoparticles and the fluid, and g
is the gravitational acceleration. Combining equations
On x-axis, we have, for any nanoparticle i, the fol- (5) and (7), we get the following differential system driv-
lowing equation ing the nanoparticles
8
½hw1 1 (zi ) + hw1 2 (zi )  vxi =  ½hw6 1 (zi ) + hw6 2 (zi )  S ð7Þ > dxi ½hw6 1 (zi ) + hw6 2 (zi )  S
>
> =
< dt hw1 1 (zi ) + hw1 2 (zi )
where S is the shear rate of the flow and the functions P ð10Þ
> 4p
hw1 k and hw6 k are also called the hemodynamic resistant > dz gRDr + j6¼i Fij + Fiw
>
:
i
= 3
force induced by the wall wk , (k = 1, 2), on x-axis which dt hw5 1 (zi ) + hw5 2 (zi )
is given by4
Bounkhel
Remark 2.
1. For a spherical particle, the hydrodynamic resis-
tance function hi has been given in the litera-
ture.7–9 They are given either in the form of
tabulated results of numerical computation or in
the form of asymptotic expressions for a sphere
very close to or very far away from the bound-
ing wall.
2. The approximations of the hemodynamic resis-
tant function hwi k are derived using a method
proposed by Zhao et al.4,5
3. The two equations for the force balance contain
two unknowns, namely, the two velocity compo-
nents vx and vz .
4. The function hi does not depend on the transla-
tional velocity vxi along x axis.
Illustrative simulation
In our simulations, we assume that N = 500, l = 7 mm,
and h = 0:0075; the radius of a nanoparticle i is taken
to be a random value in the nanointerval ½5 nm; 10 nm,
that is, the minimum possible value of radius is
Ri = 5 nm and the maximum possible value of
Ri = 10 nm; T = 10; A = 5e  21; g = 9:81e9;
m = 3:4e  3; Dr = 1e3; and a = 0:5 mm. We start with
an initial configuration q0 at time t = 0. The initial con-
figuration is a random distribution of all the nanoparti-
cles. In order to plot the next configuration q1 at time
t = 1, we solve the differential system presented in sec-
tion ‘‘Dynamical system of the motion of nanoparti-
cles’’ to get the desired velocity of all the nanoparticles
by getting the values of vi = (vxi , vyi ) and so the value
of U (q0 ). In order to avoid the overlapping of the disks
(representing the nanoparticles) in the next configura-
tion q1 , we project the obtained value of U (q0 ) on the
admissible velocity set Ch (q0 ). Once the projection is
done, we get the vector w1 , ensuring the non-overlap-
ping, we plot the next configuration via the simple for-
mula q1 = q0 + hw1 and so on until the final time
t = 10. Our numerical results are shown in Figure 4.
Discussion
The first image in Figure 4 shows the initial situation
(taken randomly) of the nanoparticles inside the micro-
tube with diameter a = 0:5 mm. During the time values
t 2 f1, . . . , 10g, the motion of the nanoparticles
appears exactly as we expected, that is, the more the
particles are far from the walls, the more they are
faster, in other words, the speed is directly proportional
to the distance to walls.
5
Conclusion
In this work, we considered the simple situation
(straight tube and only van der Waals’ interaction) in
order to setup an approach to produce a realistic
numerical simulation for a huge number of moving
nanoparticles. Our next task which seems to be doable,
due to the flexibility of our iterative scheme, is to insert
all the possible forces acting on the nanoparticles, some
existing obstacles (fixed or moving), and also the gen-
eral form of the function defining the shape of the
tube.
Declaration of conflicting interests
The author(s) declared no potential conflicts of interest with
respect to the research, authorship, and/or publication of this
article
Funding
The author(s) disclosed receipt of the following financial sup-
port for the research, authorship, and/or publication of this
article: The author would like to extend his sincere apprecia-
tions to the Deanship of Scientific Research at King Saud
University for funding this Research Group (No. RGP-024).
References
1. Maury B. A time-stepping scheme for inelastic collisions.
Numer Math 2006; 102: 649–679.
2. Maury B and Venel J. A discrete contact model for crowd
motion. Math Model Num Anal 2010; 45: 145–168.
3. Hedjar H and Bounkhel M. Real-time obstacle avoidance
for a robots swarm of autonomous mobile robots. Int J
Adv Robot Syst 2014; 11: 1.
4. Zhao Y, Skalak R and Chien S. Hydrodynamics in cell
rolling and adhesion. In: Simon B (ed.) Advances in bioen-
gineering. New York: The American Society of Mechani-
cal Engineers, 1997, pp.79–80.
5. Zhao YH, Chien S and Weinbaum S. Dynamic
contact forces on leukocyte microvilli and their penetra-
tion of the endothelial glycocalyx. Biophys J 2001; 80:
1124–1140.
6. Decuzzi P, Lee S, Bhushan B, et al. A theoretical model
for the margination of particles within blood vessels. Ann
Biomed Eng 2005; 33: 179–190.
7. Brenner H. The slow motion of a sphere through a viscous
fluid towards a plane surface. Chem Eng Sci 1961; 16:
242–251.
8. Goldman AJ, Cox RG and Brenner H. Slow viscous
motion of a sphere parallel to a plane wall. I. Motion
through a quiescent fluid. Chem Eng Sci 1967; 22:
637–651.
9. Goldman AJ, Cox RG and Brenner H. Slow viscous
motion of a sphere parallel to a plane wall. II. Couette
flow. Chem Eng Sci 1967; 22: 653–660.
6 Advances in Mechanical Engineering

Appendix 1 Ri radius of nanoparticle i

S shear rate
Notation (vxi , vyi , vzi ) components of the desired velocity of the
A Hamaker constant nanoparticle i
Dij distance between nanoparticles i and j (xi , yi , zi ) coordinates of the center of the
FiWk force due to van der Waals interaction nanoparticle i
between nanoparticle i and the wall wk m fluid viscosity constant
w
hi i, k hemodynamic resistant function