Chemical Physics 527 (2019) 110505

Contents lists available at ScienceDirect

Chemical Physics
journal homepage: www.elsevier.com/locate/chemphys

Molecular dynamics simulation of Couette and Poiseuille Water-Copper T

nanofluid flows in rough and smooth nanochannels with different roughness
configurations
Davood Toghraiea, Maboud Hekmatifarb, Yasaman Salehipoura, Masoud Afrandc,d,
⁎

a
Department of Mechanical Engineering, Khomeinishahr Branch, Islamic Azad University, Khomeinishahr, Iran
b
Young Researchers and Elite Club, Khomeinishahr Branch, Islamic Azad University, Khomeinishahr, Iran
c
Laboratory of Magnetism and Magnetic Materials, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Vietnam
d
Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam

ARTICLE INFO ABSTRACT

Keywords: In this study, molecular dynamics simulation of Couette and Poiseuille Water-Copper nanofluid flows in rough
Molecular dynamics simulation and smooth nanochannels was performed. The Lennard-Jones equation is considered as Water-Water inter-
Couette flow molecular interaction, while Hamaker’s equation is considered to be the interaction between Water-Copper and
Poiseuille flow Copper-Copper particles. PPPM algorithm is used to calculate the electric potential. It is concluded that in-
Nanofluid
creasing the channel height reduces the effect of the surface on the fluid and reduces the flow rate of the
Nanochannel
nanofluid. Also, the slip velocities on the bottom and top walls remain almost the same. Furthermore, nano-
particles have caused fluctuations in the middle area, which are due to the effects of the surface of the nano-
particles relative to the base fluid of the Water. As expected, the presence of nanoparticles in the middle area and
the interaction between the surface and the fluid in this area has caused abnormal fluctuations.

1. Introduction
Many studies have been conducted in the field of molecular simu-
lations of macroscopic nanofluids. Researchers have also begun na-
noscale researches due to recent applications of nanofluids in some new
engineering fields. As a result of extensive development in the field of
powerful computing, software systems have been enhanced using nu-
merical solutions and simulation tools. Undoubtedly, the molecular
dynamics simulation is one of these tools, which has had a great impact
on many fields, such as nanotechnology, heat transfer, fluid mechanics,
and physics. Molecular dynamics simulation (MDS) is a bridge between
theory and experiment, therefore molecular simulations are employed
using theoretical models. In the past decade, the number of published
articles on nanofluids has almost doubled every two years, indicating
an increase in the interest of researchers in this topic [1–8].
Harmon et al. [9] performed a molecular dynamics simulation of
flow past a plate. At fluid velocities large enough to obtain an adequate
signal to noise resolution, two counter-circulating vortices were ob-
served behind the obstruction. Xu and Zhou [10] studied liquid argon
flow at Platinum surfaces by using MDS. They found out that with an
increase in the shear rate, the viscosity increased and the non-
Newtonian flow appeared. Cao et al. [11] studied the effect of surface
roughness on gas flow in microchannels by molecular dynamics simu-
lation. They concluded that the geometry roughness also shows sig-
nificant effects on the boundary conditions and the friction character-
istics. Kim and Darve [12] simulated the electro-osmotic flows in rough
wall nanochannels by molecular dynamics simulation. They concluded
that along the flow direction, the diffusion of water and ions inside the
groove is significantly lowered while it is similar to the bulk value
elsewhere. Thomas et al. [13] studied pressure-driven water flow
through carbon nanotubes: Insights from molecular dynamics simula-
tion. They predicted the variation of water viscosity and slip length
with CNT diameter. Kamali and Kharazmi [14] investigated the surface
roughness effects on nanoscale flows by using MDS. The effects of
surface roughness and cavitation on the velocity distribution of hy-
drophobic and hydrophilic wall undergoing Poiseuille flow were pre-
sented. Sun et al. [15] simulated the nanofluid’s effective thermal
conductivity in high-shear-rate Couette flow. They found out that the
conventional correlation is not suitable when the sizes of the suspended
particles are reduced to nanometers. Pourali and Maghari [16] in-
vestigated non-equilibrium molecular dynamics simulation of thermal
conductivity and thermal diffusion of binary mixtures confined in a

⁎
Corresponding author at: Ton Duc Thang University, Ho Chi Minh City, Vietnam.
E-mail address: masoud.afrand@tdtu.edu.vn (M. Afrand).

https://doi.org/10.1016/j.chemphys.2019.110505
Received 2 February 2019; Received in revised form 12 August 2019; Accepted 19 August 2019
Available online 21 August 2019
0301-0104/ © 2019 Elsevier B.V. All rights reserved.
D. Toghraie, et al. Chemical Physics 527 (2019) 110505

nanochannel. They found out that in very narrow channels, thermal total number of degrees of freedom to 6. For a particle or quasi-particle
diffusion is small, and it reaches a steady-state value with increasing the like Copper nanoparticles, the number of degrees of freedom is 3. The
channel width. Noorian et al. [8] investigated the effects of checker instantaneous temperature fluctuates like the total kinetic energy and is
surface roughness geometry on the flow of liquid argon through na- obtained from the following equation [2],
nochannel when the roughness is implemented on the lower channel N
wall. They found out that as the surface attraction energy or the mi vi2 (t )
T (t ) =
roughness height increases, the density layering in the near wall is i
kB Nsf (8)
enhanced by higher values or secondary layering phenomena. Dis-
where Nsf is the total degrees of freedom of the system. The temperature
solutive flow in nanochannels was studied by Miao et al. [17]. Their fluctuation is at the order1/ Nfs , i.e., at 102–103. The pressure is cal-
results showed that in pressure-driven flow, when the dissolubility is culated using the Virial equation of state [2],
low, the dominant dissipation is the viscous dissipation and the theo-
retical model of insolubility is acceptable. Multiscale dynamic wetting dU (rij )
of a droplet on a lyophilic pillar-arrayed surface was carried out by P = kT rij
3N i< j
drij (9)
Yuan and Zhao [18]. They used a multiscale combination method of
experiments and molecular dynamics simulations. The potential force between the particles U is considered for (r N )
each pair of particles. Therefore, for N particles, the interaction energy
2. Theoretical and methodological framework is the sum of each pair of particles [2,19–23],

2.1. Intermolecular interactions U (r N ) = u (rij )

i<j (10)
The Lennard-Jones equation is considered as Water-Water inter- The most important part of the simulation of a nano-sized system is
molecular interaction, while Hamaker’s equation is considered to be the the correct choice of potential function to minimize the conflicts be-
interaction between Water-Copper and Copper-Copper particles. The tween nano-system compounds. In this project, the modeling system is a
location of ri (t) (t) and momentum pi (t) are obtained by solving the Water-Copper nanofluid and is modeled using molecular dynamics si-
Newton’s equation of motion (2–1) with the initial position and mo- mulation. To model the potential between Water-Water particles, the
mentum [1], Lennard -Jones potential function with the SPC/E model is used. Water
d2ri (H2O) has two Hydrogen atoms, which are associated with an Oxygen
Fi = mi ai = mi
(1) atom through a covalent bond.
dt 2
where ri is the position of the particle i and mi is the mass of the particle i 2.2. Properties of the SPC/E molecule model
and ai is the acceleration of particle i. Momentum pi can be defined as
follows [2], The Hydrogen particles have a positive charge and the Oxygen
Pi = mi vi (2) particle has a negative charge. The Coulomb’s term was added to the
Lennard-Jones potential in order to have long-range interaction forces
where vi is the velocity of the particle i. For an isolated system, the total
that are due to the positive and negative electric charge interactions.
energy (E), which contains kinetic energy and potential energy of the
The Lennard-Jones potential is used for interaction between particles of
particles or molecules, is constant. The total energy (E) can be ex-
Oxygen with another Oxygen particle in the following equations [15],
pressed in Hamilton form. For N spherical particles, the Hamilton
equation follows the following equation, OO
12
OO
6 3 3
qa qb
U (r ) = 4 OO + ke
1 rOO rOO a=1 b =1
rab
H(r , p) = Pi2 + U (r1 + r2+ + rn ) = E (11)
2m i (3) 1 2

qa and qb are the charges of particles a and b, ke is the Coulomb constant

Also, the forces of each particle with potential function are as fol-
lows [2], and rab is the distance between the two particles. Coulomb constant,
Coulomb and Lennard-Jones parameters are as follows,
dU
= pi = m i ai = Fi ke = 8.99 × 109N. m2/C2
dri (4)
In molecular dynamics simulation, the Newton's motion equation qo = 0.8475 |e|, qH = 0.4238 |e|
(4) can be solved by the algorithm and relay [2],
oo = 3.166Å, oo = 0.15535kcal/mol
1
r ( t + t ) = r ( t ) + v (t ) t + a (t ) t 2 + O ( t 4 ) In this paper, PPPM algorithm, which is more appropriate in terms
2 (5)
of computational cost than the Ewald method, is used to calculate the
a ( t ) + a (t + t ) electric potential. This method reduces the computing time in com-
v ( t + t ) = v (t ) + t + O ( t 2)
2 (6) parison to the Ewald sum method. The PPPM method is in the order
Simulation begins with the initial position and velocity of particles of O (N log N) and calculates the long-range interaction forces in three
and considering the average temperature. The average kinetic energy stages. The tolerance value of 10-4 is considered to be used in the PPPM
for each degree of freedom is as follows [2], method.

1 2 1
mv = kb T 2.3. Water-Copper interatomic forces
2 2 (7)
Based on the equilibrium theorem, the kinetic energy of motion of Water-Copper is the second type of interatomic force existing in the
particles is distributed among all available active degrees of freedom for nanofluid. The force between the colloid particles (large particles) and
particles. In this project, the flexible Water molecule has 9 degrees of the solvent is as follows [15]
freedom, i.e., 3 transfer degrees of freedom, 3 rotation degrees of
freedom and 3 vibration degrees of freedom. The hardness of the Water 2Acs a3 3 (5a6 + 45a4r 2 + 63a2r 4 + 15r 6) 6
U= 1
molecule in the bonds and angles eliminates vibrations and reduces the 9(a2 r 2)3 15(a r )6 (a + r )6 (12)

2
D. Toghraie, et al. Chemical Physics 527 (2019) 110505

where Acs is the Hamaker’s constant, which is equal to 43.2 kcal/mol for temperature by the relaxation rate square [15]
Water and a is the radius of Copper colloid. Sigma (σ) is obtained from N
pi p2 s
arithmetic mean of sigma of Copper and Water nanoparticles. HNose Hoover = + U (r N ) + + gkblns
2
i=1
2 mi s 2Q (14)
2.4. Copper-Copper interatomic forces To calculate the density of nanofluids with different percentages of
volume fraction of nanoparticles, we use the following equation [15]
The Hamaker’s formula for colloid-colloid was used to model the
interaction potential between the Copper nanoparticles [15] nf = p + (1 ) bf (15)

Ac 2a1 a2 2a1 a2 r2 (a1 + a2 ) 2 In this regard, p and bf are the densities of the nanoparticles and
UA = + 2 + ln 2 base fluid, respectively. The density of Copper nanoparticles is
6 r2 (a1 + a2 ) 2 r (a1 a2 )2 r (a1 a2 ) 2
ρp = 8.94 g/cm3 the Water density is ρbf = 1 g/cm3 [25–30]. Con-
(13a) sidering SPC/E rigid Water model, the SHAKE algorithm has been used
A cc 6 r2 7r (a1 + a2) + 6(a12 + 7a1 a2 + a22 ) with a time step of 0.05 fs and 5 × 105 steps. The timed step is carefully
UR = selected to remove any round-off or truncation errors. According to the
37800 (r a1 a2 )7
papers presented in this field, different values have been selected for
r 2 + 7r (a1 + a2) + 6(a12 + 7a1 a2 + a22 )
+ the time step, and the most accurate and stable step is obtained at
(r + a1 + a2 )7 0.05 fs. All simulations carried out in this research are based on di-
r 2 + 7r (a1 a2) + 6(a12 7a1 a2 + a22 ) mensionless values and for making various dimensionless parameters,
(r + a1 a2 )7 Table 1 has been used.
r2 7r (a1 a2) + 6(a12 7a1 a2 + a22 )
3. Results and discussion
(r a1 + a2 )7 (13b)

U = UA + UR (14) Molecular dynamics simulation on a three-dimensional system of

Water-Copper nanofluid in a Copper nanochannel with dimensions of
where Acc is Hamaker’s constant, Acs = 107.83 kcal/mol and a1and a2
4 × 4 × 4 nm3 with different types of surface roughness geometry has
are the radius of each of the nanoparticles, respectively.
been used, which is shown in Fig. 1.
2.5. Molecular dynamics simulation tools
3.1. Couette flow
Large-scale atomic/molecular massively parallel simulator
3.1.1. Validation of Couette flow
(LAMMPS) is intended to simulate Water-Copper nanofluid system. To
According to previous investigations in the field of simulation of
solve the motion equations, the initial molecular structure and initial
flow in nanochannels, simulation of Water-Copper nanofluid flow in
velocity of each particle must be specified. Therefore, the particle
nanochannel has not been done so far. To validate the velocity diagram,
spatial path can be observed during simulation. The open-source
we have used the results of various simulations that are available in
Packmol software has been used to model limited Water molecules in
other studies of the researchers. One closely related work in this regard
the nanochannel and the arrangement of Copper nanoparticles in it.
is Jabarzadeh et al. [24] on molecular dynamics simulation of the slip
The simulation force coefficients have been derived from the Charmm
Couette flow of alkanes on a sinusoidal wall. Some of the results are
code to calculate the interaction of Hydrogen and Oxygen particles in
shown in Fig. 2.
the Water molecule. After deriving these coefficients and producing the
The result obtained for the Couette flow of nanofluid in this project
input code of a single Water molecule for the Packmol software, we are
is almost the same with some differences compared to the probable
going to produce Copper nanoparticles. Modeling Copper nanoparticles
chart regarding the past investigations. We will continue to discuss
is also done using LAMMPS software.
these differences and justify them.
The Packmol software uses inputs created for a Water molecule and
a nanoparticle and two bottom-up walls fixed at the beginning and end
3.1.2. Couette flow in a smooth channel
of y-axis of simulation box and, therefore, they put a number of mo-
In the smooth channel simulation, 529 Copper atoms are considered
lecules adjusted for Water and a number of nanoparticles designated for
for each of the bottom and top walls regarding the type of lattice
Copper nanoparticles heterogeneously between the two walls. The co-
ordinates of initial positions of all particles are created as input data for
Table 1
the LAMMPS program. In addition, the number of molecules selected at
Necessary relationships for making dimensionless
each stage of the simulation depends on the different conditions of
parameters.
roughness of the surface and the result of a change in the volume be-
tween the two walls and nanoparticles. The initial particle velocity Quantity name Formula

must be determined by selecting the initial temperature set at room Distance r

r =
temperature (300 K). The initial velocity of particles is randomly se-
Temperature kB T
lected from the Gaussian distribution. The canonical ensemble (NVT) is T =
used to set the simulated system and have constant number of mole- Density
=
3

cules, constant volume and constant temperature. The total tempera-

m
Pressure P 3
ture of the system can be set using one of the thermostat methods. P =

Energy and temperature are related, resultantly, the temperature Time t =

t
m
should be kept constant during the simulation. Using a thermostat
prevents temperature drifts due to the accumulation of numerical errors Volume V =
V
3
during molecular dynamics simulations. The Nosé-Hoover thermostat Power F =
F

algorithm has been used to control the temperature at 300 K while

Velocity m
keeping the volume constant. This algorithm adds the friction term to v =v

the Newton’s equation. In a period of time, changes in the friction Acceleration a =

a m

coefficient are extracted as relative deviation of the set value of the

3
D. Toghraie, et al. Chemical Physics 527 (2019) 110505

Fig. 1. Simulation of the initial geometry of the Water-Copper nanofluid.

structure, lattice constant, density, and molar mass of Copper. Bottom

and top wall thickness is 2 Å. One percent of the finite volume between
the walls is considered for Copper nanoparticles, and 55 atoms of
Copper are placed in this area. Using the Packmol tools, the number of
Water molecules for embedding in the finite distance between the na-
noparticles and walls is 1907. Moreover, the top wall velocity for the
reference mode of Couette flow is considered to be three-dimensional.

3.1.2.1. Effect of channel height. In Fig. 3 the effect of channel height

changes on (a) density distribution and (b) velocity distribution in the
width of smooth channel is presented. The sharp fluctuations created at
side of the lower wall are due to the presence of nanoparticles and the
interaction between the two surfaces of the nanoparticle and the lower
wall. An increase in the channel height does not affect the amplitude of
the density distribution fluctuations of the near-wall areas. Moreover,
the level of penetration of density layering remains constant.
Depending on the fact that the layering phenomenon depends on the
interaction between the wall particles and the fluid near the surface and
also on the fluid density, maintaining the degree of the layering
penetration is justified. By increasing the channel’s height, the effects
of the surface is reduced and depending on the type of flow, the
momentum transfer is done through a high surface. Therefore,
increasing the channel height reduces the effect of the surface on the
fluid and reduces the flow rate of the nanofluid. The slip velocity on the
bottom and top wall remains almost the same. A small fracture near the
bottom wall is due to the presence of nanoparticles which is located at a
short distance from the surface and somehow increases the viscosity
and reduces the velocity.

Fig. 3. Effect of channel height changes on (a) density distribution and (b)
3.1.2.2. Effect of initial wall velocity. Fig. 4 shows the effect of the initial velocity distribution in the width of smooth channel.
velocity change on the (a) density distribution and (b) velocity

Fig. 2. The geometry of the simulation system and the fluid velocity graph in the Jabbarzadeh et al.’s study []

4
D. Toghraie, et al.
Fig. 4. The effect of the initial velocity change on the (a) density distribution
and (b) velocity distribution in the smooth channel width.
distribution in the smooth channel width. The presence of nanoparticles
in the area between two walls has been shown in the density
distribution diagram as a sudden increase in the density and also the
increase in the amplitude of fluctuations. An increase in the magnitude
of the fluctuations near the high surface indicates that as the effect of
the surface on the fluid increases, the top wall velocity decreases.
Increasing the amplitude of the fluctuations near the bottom wall is not
regular and does not follow the high wall velocity reduction. Moreover,
the presence of nanoparticles near this surface has caused a sudden
increase in fluctuations in this area and is the cause of non-uniformity.
Increasing the surface effect can also be found in the velocity
distribution. One of the possible reasons for this phenomenon is the
freedom to operate more fluid molecules near the walls with the lowest
wall velocity as a current stimulus. Fluid molecules near the walls with
the lowest top wall velocity act more freely as flow stimulus. Increasing
the slip velocity is another clear reason for increasing the surface effect
with the top wall velocity reduction. This can be obtained from the
velocity distribution chart in Fig. 4.
5
Chemical Physics 527 (2019) 110505
Fig. 5. The effect of the change in the volume fraction of nanoparticles on (a)
density distribution and (b) velocity distribution in the smooth channel width.
3.1.2.3. Effect of volume fraction of nanoparticles. Fig. 5 shows the effect
of the change in the volume fraction of nanoparticles on (a) density
distribution and (b) velocity distribution in the smooth channel width.
As shown in Fig. 5, as the volume fraction of nanoparticles increases,
the density fluctuations in near-wall areas decrease. In addition, as the
volume fraction of the nanoparticles increases, the density fluctuations
penetrate into more layers of the fluid. The presence of sharp
fluctuations in the middle area of the channel is also due to an
increase in the surface relative to the volume in the area. However,
the irregular increase in the density fluctuations in areas further away
from the walls in different modes of simulation is due to the
heterogeneous distribution of nanoparticles in the channel. The
reduction in the average velocity along the channel width is clearly
evident, which is due to the presence of nanoparticles and to some
extent is because of the reduction in nanofluid viscosity in the area.
D. Toghraie, et al. Chemical Physics 527 (2019) 110505

Fig. 6. Modeling of Water-Copper nanofluid in a channel with rectangular roughness.

3.1.3. Couette flow in a rough channel with rectangular roughness

The channel roughness, as shown in Fig. 6, is drawn with a rec-
tangular cross-section perpendicular to the flow direction. By adding
two roughness elements into each nanochannel wall, the number of
atoms in the wall becomes 667. Furthermore, the diameter of the na-
noparticle is reduced, and as a result, the number of atoms of each
nanoparticle becomes 43. Furthermore, 1813 Water molecules are se-
lected for the input code of the Packmol software. It should be noted
that the number of molecules intended for Water is only for rectangular
roughness reference mode. Moreover, for different modes of simulation,
it is chosen according to the finite volume between the walls and na-
noparticles.

3.1.3.1. Effect of initial wall velocity. Fig. 7 shows the effect of initial
wall velocity change as a flow stimulus on the (a) density profile and (b)
velocity profile in the channel width. In Fig. 7, the reduction in velocity
results in an increase in the amplitude of the fluctuations near the wall.
However, the amplitude of these fluctuations near the top wall is lesser
than the bottom wall. The reason for this increase is the trapping of more
nanofluid molecules among roughnesses. As the number of molecules
increases between roughnesses, the repulsive intermolecular forces
increase and cause the molecules to suddenly set a distance away from
each other. Therefore, the density number in these areas is oscillating
between low and high. Another variation of the current nanofluid density
diagram in a nano-channel with a similar ordinary fluid flow (eg, liquid
Argon) is the fluctuations in the mid-channel. Although the amplitude of
these fluctuations is low, it is different from the uniformity of the density
profile that exists in the middle of the channel with ordinary fluid flow.
The presence of nanoparticles and the forces of interaction between the
surface of the fluid in this area can be considered as the best reason for
these fluctuations. However, due to the low ratio of the outer surface of
the nanoparticles to the surface of the top and bottom walls, the
amplitude of the oscillations in this area is less. According to Fig. 7(b),
we can clearly see the effect of roughness on the velocity graph,
especially near the bottom wall. The lack of presence of nanoparticles
in the roughness has resulted in the greater effectiveness of the Water-
based fluid particles. Moreover, by increasing the initial velocity of the
wall and more momentum transfer of top layers, the slip velocity
increases. Slightly higher than the top wall roughness, with the
presence of nanoparticles, the average velocity decreases, however, this
reduction has emerged near the bottom wall as a fracture in the velocity
chart. In the vicinity of the top wall, this change is gradual and this is due
to the type of flow and momentum transfer from the top wall, which
results in the presence of stronger interaction forces on the base
molecules and thus results in lower degree of effectiveness from
nanoparticles. Fig. 7. The effect of initial wall velocity change as a flow stimulus on the (a)
density profile and (b) velocity profile in the channel width.

3.1.3.2. Effect of nanoparticle volume fraction. Fig. 8 shows the effect of

changing the nanoparticle volume fraction on the (a) density profile
and (b) velocity profile in the channel width, According to the density
distribution diagram in Fig. 8; the change in the nanoparticle volume
fraction does not make much change at the fluctuation range of the
near-wall areas. By increasing the volume fraction of nanoparticles,
uniform convergence of the density has decreased in the middle of the
graph. While the mean density increases in the middle area of the
channel, fluctuations in this area also increase due to increased surface
reaction force relative to the base fluid of the fluctuations. The mean
density of the nanofluid in the areas near the surface is affected by the

6
D. Toghraie, et al.
Fig. 8. The effect of changing the nanoparticle volume fraction on the (a)
density profile and (b) velocity profile in the channel width.
repulsive force between the nanoparticles and the surface. In the
velocity chart, the mean velocity decrease is clearly evident across
the entire channel width. By increasing the volume fraction of
Fig. 9. Changes in the distance between rectangular roughness elements.
7
Chemical Physics 527 (2019) 110505
Fig. 10. The effect of changing the distance between roughnesses on the (a)
density profile and (b) the velocity profile in the channel width.
nanoparticles, momentum transfer occurs from top to bottom layers.
This momentum transfer in the areas between surface roughnesses
where there are no nanoparticles is more evident and appears as a
fracture in the velocity graph. This fracture has been less obvious next
to the near-wall areas due to the transfer of the velocity from the wall to
D. Toghraie, et al. Chemical Physics 527 (2019) 110505

the fluid and the presence of higher pressure on the fluid molecules.
However, by increasing the fraction of the nanoparticles, this fracture
near the top wall becomes gradually more obvious and indicates a
greater degree of effectiveness of the flow from surface roughness.

3.1.3.3. The distance between roughness elements. In this section, by

preserving the primary dimensions of the rectangular roughness, we
increase the number of roughness elements on each surface by dividing
the distance between the elements. Resultantly, we can see the effect of
reducing the distance between roughness elements.
The simulated geometry is shown in Fig. 9.
Fig. 10 shows the effect of changing the distance between rough-
nesses on the (a) density profile and (b) the velocity profile in the
channel width. Considering this Figure, we find that the increase in the
number of roughness elements on the surface reduces the amplitude of
the fluctuations in the near-wall areas. Moreover, as the repulsive force
between the particles increases, the mean density in this area decreases.
The density profile is not uniform in the middle areas of the channel
which is due to the presence of nanoparticles. However, as a result of
the averaging of the values obtained for the nanofluid density in the
distance between roughness surface of the top and bottom walls shows
the value of 0.982 g/cm3 for the mean density. And this value, re-
gardless of the surface effects in the nanoscale, is about 6% different
from the theoretical values.
Reduction in the slip velocity is clearly evident in the velocity graph
of Figs. 4–14 in the near-wall areas. Reducing the number of fluid
molecules in this area not only reduces the slip velocity, but also the
fracture in the area near the bottom fixed wall also becomes less
sloping. This indicates an increase in the surface effect on the dis-
tribution of the nanofluid flow rate in the channel. From increasing the
impact of the surface by reducing the distance between roughness
elements, we conclude that in the top area of the channel (mid-to-top),
the nanoscale velocity distribution in the nanochannel with the highest
number of roughnesses has the higher mean velocity and in the bottom
area of channel area (mid-to-bottom), the mean velocity is lower.
Therefore, in the middle area where this velocity variation occurs, there
is a share point of velocity among the velocity distribution graphs. This
share point is inclined to the top wall. This is due to the type of flow
because the momentum transfer from the top surface will increase the
force on the trapped particles among roughnesses. However, the mo-
mentum transfer from the top surface to the bottom layers becomes less,

Fig. 12. The effect of channel height changes on (a) density distribution and (b)
velocity distribution in channel width.

and as a result, the velocity zero of bottom wall penetrates into more
fluid layers. As a result, surface effects from bottom to top penetrate
into more fluid layers.

3.2. Poiseuille flow

3.2.1. Validation
To validate the velocity diagram, we have used the results of various
simulations that are available in other studies of the researchers
(Fig. 11). One closely related work in this field is Jeremy Freid’s study
[] in the field of molecular dynamics simulation of Poiseuille flow for
fluid Argon on a wall with a rectangular, triangular roughness.

3.2.2. Poiseuille flow in a smooth channel

Fig. 11. Diagram of fluid flow velocity distribution in Jeremy Fried [] and
present work.
Fig. 12 shows the effect of channel height changes on (a) density
distribution and (b) velocity distribution in channel width. In
Fig. 12(a), constant fluctuation amplitude in the near-wall areas in-
dicates the ineffectiveness of increasing the channel height on the ef-
fects of surface and fluid relative to each other. The phenomenon of
density layering and increasing or decreasing fluctuations depends on

8
D. Toghraie, et al.
Fig. 13. The effect of nanoparticle volume fraction change on (a) density dis-
tribution and (b) velocity distribution in the channel width.
changing the various surface and fluid parameters at their contact
surface. In this case, surface and fluid components at the contact surface
will not change. According to the velocity distribution diagram of
Fig. 12, increasing the maximum velocity by increasing the channel’s
height indicates greater freedom of action in central layers where
maximum velocity occurs. In fact, the higher the channel’s height, the
lower the effect of the surface on the fluid. The drop in mean velocity in
the channel width during simulation is due to the presence of nano-
particles. The fracture at the beginning of the diagram is also due to the
close proximity of the nanoparticle to the surface of the bottom wall
during the solution.
3.2.2.1. Effect of nanoparticle volume fraction. Fig. 13 shows the effect
of nanoparticle volume fraction change on (a) density distribution and
(b) velocity distribution in the channel width. As evident from the sharp
increase in fluctuations near the bottom wall of Fig. 13(a), particle
agglomeration near the bottom wall has caused a sharp increase in
surface-to-volume ratio in these areas; therefore, the diagram has
9
Chemical Physics 527 (2019) 110505
Fig. 14. The effect of external force changes on (a) density distribution and (b)
velocity distribution in the channel width.
experienced sharp fluctuations in this area. The reduction in
fluctuations near the top wall also indicates less momentum transfer
in the 3 percent volume fraction of nanoparticles. This reduction in
momentum transfer in the velocity distribution diagram is also shown
as the reduction in mean velocity. The fitting the results for different
situations is something that has not been done in this work. Therefore,
the fluctuations or abnormal fractures that emerge in the diagram due
to the presence of nanoparticles can be clearly seen in the results of
smooth nanochannel as well as the results of rough nanochannels.
3.2.3. Poiseuille flow in a channel with rectangular roughness
Fig. 14 shows the effect of external force changes on (a) density
distribution and (b) velocity distribution in the channel width. As
shown in the velocity distribution diagram of Fig. 14, the slip velocity
decreases as the external force increases. The fracture in the velocity
distribution diagram occurs slightly after the surface roughness, which
is due to the presence of nanoparticles. In fact, with an increase in
external force, the amount of this fracture in the diagram reduces
D. Toghraie, et al. Chemical Physics 527 (2019) 110505

Fig. 15. The effect of nanoparticle volume fraction changes on (a) density
Fig. 16. The effect of change in the distance between roughness elements on (a)
distribution and (b) velocity distribution in the channel width.
the density distribution and (b) velocity distribution in the channel width.

because the increase in external force reduces the freedom of movement

reason why we see a change in the fluctuation amplitude near the wall,
of fluid particles between roughnesses and because, in fact, the cause of
and we do not see any changes near the top wall. In fact, in this case,
this fracture is the reduction in the freedom of movement of fluid
because the particles of the wall surface and the fluid do not undergo
particles after the roughness surface, with the presence of nano-
any particular changes; therefore, there is no particular change in the
particles. Therefore, in the case of the highest external force, this de-
amplitude of near-wall fluctuations. However, in the middle of the
crease in freedom becomes less pronounced and the fracture at the
channel, by increasing volume fraction of nanoparticles, the surface-to-
beginning and end of the velocity distribution diagram will occur with
volume ratio increases, and thus the amplitude of the fluctuations
fewer slopes. Due to the presence of nanoparticles near the bottom wall
increase sharply. In general, the fluctuations in the near-surface areas
and the reduction of the freedom of movement of fluid particles in areas
remain constant unless the nanoparticles are located in these areas. By
near the bottom of the channel, fracture in these areas has a relatively
increasing the nanoparticle volume fraction, the maximum velocity
higher slope.
decreases. This shows that as viscosity increases, the number of
nanoparticles increases, too. This increased viscosity reduces slip
3.2.3.1. Effect of nanoparticle volume fraction. Fig. 15 shows the effect velocity. Thus, by increasing volume fraction of nanoparticles, the
of nanoparticle volume fraction changes on (a) density distribution and effects of surface on fluid increase.
(b) velocity distribution in the channel width. It is evident from the
density distribution diagram of Fig. 15 that the change in the
percentage of nanoparticle volume fraction does not make any 3.2.3.2. The distance between roughness elements. Fig. 16 shows the
changes in the amplitude of near-walls fluctuations. The density effect of change in the distance between roughness elements on (a)
depends on the degree of surface and fluid interaction. This is the the density distribution and (b) velocity distribution in the channel

10
D. Toghraie, et al. Chemical Physics 527 (2019) 110505

width. Reducing the density fluctuations amplitude by increasing the

number of roughness elements is due to the increased repulsive force
between molecules and the possible presence of fewer molecules among
roughnesses. In the area after roughness, due to the sharp drop of the
repulsive force between particles, the density of the particles suddenly
rises. As expected, in Fig. 16(a) the amplitude of fluctuations in the
middle layers is oscillating due to the presence of nanoparticles in these
areas. Having higher maximum velocity in the reference mode means
considering the four roughness elements on the surface due to the lower
surface-to-volume ratio compared to the other modes. This means that
the greater distance between the roughness elements results in more
freedom of movements of the fluid particles in this area and increases
the slip velocity in this area. This increase in velocity in the area
between the roughness elements causes a fracture with a greater slope
on the surface of the roughness. Therefore, the increase of the
roughness elements on the surface is accompanied by reducing the
effect of the surface on nanofluid; whereas, the effect of the presence of
roughness element on the velocity distribution, especially on the
maximum velocity, as well as on the fracture slope of the velocity
distribution diagram on the roughness surface.

3.2.3.3. Height of roughness elements. Fig. 17 shows the effect of

roughness height change on (a) the density distribution and (b)
velocity in the channel width. One of the effects of the change in the
height of surface roughness on the flow properties is the greater
penetration of the density layering in the layers farther from the base
wall surface, as can be seen in the density diagram of Fig. 17. By
increasing the roughness height, the likelihood of the presence of
nanoparticles in roughness increases. Embedding nanoparticles
between roughness elements is due to the relatively high surface-to-
fluid ratio, which results in very high frequency fluctuations in these
areas. It is easy to see these fluctuations near the bottom surface. It can
be concluded that in nanofluid flow in rough nanochannel, the presence
of nanoparticles in each channel area results in non-uniform
fluctuations, which violates the prior assumptions of researchers in
predicting fluid flow properties in nanochannels. By using nanofluid
instead of ordinary fluid, the violation of the prior research in
predicting the velocity distribution in the nanochannel is clearly
evident at the beginning and end of the velocity distribution diagram.
By increasing roughness height, more fluid particles are trapped
between roughnesses. Therefore, the slip velocity decreases and with
the penetration of the velocity zero of top and bottom wall into the
layers farther away from the maximum velocity surface also reduces.

3.2.4. Poiseuille flow in a channel with triangular roughness
The simulation of the particle’s initial location and the geometry is
exactly equal to the same model in the Couette flow.
3.2.4.1. The effect of external force. Fig. 18 shows the effect of external
force changes on (a) density distribution and (b) velocity distribution in
the channel width. As the external force increases, the force exerting on
the fluid particles increases between roughnesses. Moreover, the
freedom of movement of these particles greatly reduces, and as a
result, the amplitude of the fluctuations in this area decreases. The
increase in the amplitude of the fluctuations is also evident due to the
presence of Copper nanoparticles in the middle of the channel, as
shown in Fig. 18. As the external force increases, the maximum flow
velocity increases, which is clearly visible in the velocity diagram. In
addition, as the external force increases, the slip velocity also increases.
However, due to the momentum transfer, the effect of the nanoparticles
on the velocity distribution diagram has decreased and, as a result, the
fracture at the beginning and the end of the diagram occurs with less
slope.
3.2.4.2. Effect of nanoparticle volume fraction. As shown in Fig. 19, in a
simulation with a 2% volume fraction of nanoparticles, the
Fig. 17. The effect of roughness height change on (a) the density distribution
and (b) velocity in the channel width.
heterogeneous distribution of nanoparticles in the base fluid causes
the placement of two nanoparticles near the bottom wall and these
results in high increase in surface-to-fluid ratio in this area. The intense
fluctuations created are due to intense interaction between Water
molecules and wall surfaces and nanoparticles. Almost without
considering the effects of nanoparticles, the amplitude of fluctuations
near the walls has not changed much, which to some extent can be seen
near the wall surface. The presence of fluctuations in the middle area of
the channel is also due to the effects of increasing the surface-to-fluid
ratio in these areas, which increases with an increase in the volume
fraction of the nanoparticles. The maximum velocity drop is clearly
evident in the velocity distribution diagram by increasing the
nanoparticle volume fraction. This is somewhat indicative of
increased viscosity and, consequently, reduced momentum transfer of
fluid by fluid layers. The decrease in the slope of the fracture at the
beginning and the end of the flow is also due to the same reduction in
momentum transfer.
3.2.4.3. The distance between roughness elements. Simulation of the

11
D. Toghraie, et al.
Fig. 18. The effect of external force changes on (a) density distribution and (b)
velocity distribution in the channel width.
initial location of particles and geometry is shown in Fig. 20.
Fig. 21 shows the effect of the changes in the distance between the
roughness elements on (a) the density distribution and (b) velocity
distribution in the channel width. According to Fig. 21, as we expected,
a decrease in the slope of the density fluctuations occurs when the
distance between the roughness elements decreases. By decreasing the
distance between the roughness elements, a reduction in the density
fluctuation amplitude occurs. However, interestingly, the rate of var-
iation in the amplitude of fluctuations in the simulation with the same
conditions is less than the use of rectangular geometry for roughness, of
course, by using rectangular geometry for roughness. This indicates the
effect of determining the type of roughness geometry on the rate of
variation in flow properties. In other words, it can be stated that during
the analysis of the flow at nanoscale, in addition to the Knudsen number
and the surface roughness, we should also pay attention to the surface
roughness geometry. It should be noted that, the same factor alone can
influence the effect of increasing or decreasing the Knudsen number on
the flow properties in the channel and justify the difference in results in
12
Chemical Physics 527 (2019) 110505
Fig. 19. The effect of nanoparticle volume fraction change on (a) density dis-
tribution and (b) velocity distribution in the channel width.
comparison with previous assumptions. Clearly, the possibility of the
presence of nanoparticles in these areas can be detected from the ab-
normal fluctuations in the middle of the channel.
• As it is evident, the change in roughness geometry is effective in
reducing the maximum velocity and reducing the slope of fracture at
the beginning of the diagram. Regarding the velocity distribution,
the slope of fracture of the graph at the beginning and the end of the
diagram is mild due to the type of selected geometry. Therefore, by
using this, roughness geometry reduces the effect of nanoparticles
on the flow characteristics.
4. Conclusion
In this study, molecular dynamics simulation of Couette and
Poiseuille Water-Copper nanofluid flows in rough and smooth na-
nochannels with different roughness configurations was performed.
Finally, results were as following:
D. Toghraie, et al. Chemical Physics 527 (2019) 110505

Fig. 20. Changes in the distance between roughness elements in triangular roughness.

• Nanoparticles have caused fluctuations in the middle area which are

due to the effects of the surface of the nanoparticles relative to the
base fluid of the Water.
• The fluctuations or abnormal fractures that emerge in the diagram
due to the presence of nanoparticles can be clearly seen in the re-
sults of smooth nanochannel as well as the results of rough na-
nochannels.
• The presence of nanoparticles in the middle area and the interaction
between the surface and the fluid in this area has caused abnormal
fluctuations.

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