Beruflich Dokumente
Kultur Dokumente
DOI 10.1007/s10404-014-1498-4
RESEARCH PAPER
Abstract Pressure-driven gas flows in nanoscale channels are investigated in the present study using a molecular dynamics method. A reflecting particle membrane is
used to produce the pressure difference between the inlet
and outlet. The ratio of pressure difference to the average
pressure along the channel is studied in detail, which is
independent of the Knudsen number and temperature, but
increases with the membranes reflecting probability and
channel aspect ratio. A scaling law for the pressure ratio
is obtained from the simulation results, to determine the
membranes reflecting probability in molecular dynamics
simulation, so the required pressure difference over a given
channel can be produced. A case study of backward-facing
step flow is then conducted, which demonstrates the necessity of using the pressure-driven method in non-uniform
cross-sectional flow.
Keywords Pressure-driven Nanoscale gas flow
Molecular dynamics Poiseuille flow
Backward-facing step flow
1Introduction
Nanoscale confined gas flows are usually encountered in
many micro- and nano-electromechanical systems (MEMS
and NEMS). For example, in magnetic disk drive units,
the distance between the head and media is on the order of
10nm (Juang and Bogy 2007). This characteristic length
scale is smaller than the mean free path of air at standard
ambient temperature and pressure, which is about 65nm.
It is usually considered that the continuum assumption is
no longer valid and the conventional NavierStokes equations cannot describe the flow behaviors at this scale (Colin
2013; Reese etal. 2003).
The extended hydrodynamic equations, such as the Burnett equations (Agarwal etal. 2001; Bao and Lin 2008) and
the high-order moment methods (Gu and Emerson 2009;
Taheri etal. 2009), may be able to describe flow behaviors
up to the early transition regime. But these models have
many problems, e.g., the boundary conditions (Barber and
Emerson 2006; Cao etal. 2009) and computational stability (Bao etal. 2012; Bobylev 2006). The direct simulation
Monte Carlo (DSMC) method (Bird 1994), which is especially developed for the rarefied gas flows, seems to be suitable to model the rarefied gas flows at micro-/nanoscale.
But in nanoscale confined gas flows, the gas-wall molecular
interactions dominate the flow characteristics (Barisik and
Beskok 2012). The DSMC method is not a good choice for
modeling the interactions between gas and wall molecules
(Markvoort etal. 2005).
The molecular dynamics (MD) method, which studies
the physical movements of atoms and molecules in the
context of N-body simulation, has been adopted by many
researchers in the past decade to investigate the gaseous
flow and heat transfer characteristics in nanoscale confined
channels (Babac and Reese 2014; Barisik and Beskok
13
2011, 2012; Cao etal. 2006; Xie and Liu 2012). Barisk
and Beskok (2011, 2012) investigated shear-driven gas
flows in nanoscale channels to reveal the gaswall interaction effects for flows in the transition and free molecular regimes. They found that density and stress profiles
exhibit a universal behavior inside the wall force penetration region at different flow conditions. Cao etal. (2006)
focused on the effects of the surface roughness on slip
flow of gaseous argon in submicron platinum channels.
They found that the friction coefficient increases with the
increase in surface roughness, and they owned this to the
distortion of the streamlines and the enhancement of the
penetrability near the rough surface. Xie and Liu (2012)
studied the gas flows in nano-channels with a Janus interface and found that the temperature has a significant influence on the particle number near the hydrophilic surface.
Recently, Babac and Reese (2014) investigated classical
thermosize effects by applying a temperature gradient
within the different-sized domains. These results provide
useful new insights into diffusive transport in nonequilibrium gas flows.
But in majority of the above studies, an artificial gravitation force is imposed on each molecule to drive the flow
accompanied by a periodic boundary condition in the flow
direction, recognized as gravitation-driven method (Koplik
etal. 1988). In order to induce appreciable flow, the gravitation force would need to be as high as 1012 times of the
earths gravitation. As a consequence, significant kinetic
energy rescaling is required to remove the generated heat.
This rescaling process will also disturb the particle dynamics (Li etal. 1998). In gravitation-driven method, the pressure and density keep uniform along the channel. This is
different from most nanoscale confined gas flows in MEMS
and NEMS, where compressibility is important and must
be taken into consideration (Karniadakis etal. 2006). Furthermore, when the geometry is non-uniform in cross
section, e.g., in backward-facing step flow, there may be
reverse pressure gradient in the channel; as such, a uniform
body forcing is no longer hydrodynamically equivalent to
the flow generated by an imposed pressure difference over
the same geometry.
Pressure-driven liquid flows using the MD method have
been investigated. Lupkowski and van Swol (1990) placed
two walls at the inlet and outlet and applied external forces
on them to control the pressure in simulations of liquid
liquid interfacial systems. Similarly, Huang etal. (2006)
applied external forces on self-adjusting plates located at the
outer boundaries of the system to achieve a specific pressure in each reservoir. These methods work well for dense
systems. However, since the number of molecules in the
simulation is fixed, all molecules will eventually be forced
to move out of the upstream reservoir, effectively ending the
simulation. In order to control the inlet and outlet pressures,
13
Microfluid Nanofluid
p = pK + pV ,
(1)
p=
1
tr(p).
3
(2)
Microfluid Nanofluid
p = nkB T ,
free pass
ArPt
3.4051010
3.0851010
21
0.8941021
1.65410
0
rij > rc
reflected, P
13
Microfluid Nanofluid
1
=
,
2nd 2
(5)
where n and d are the gas number density and the diameter of the fluid molecules, respectively. For LJ fluids, the
molecular diameter d is approximately taken equal to the
parameter appearing in the LJ potential formula in Eq.
(4). The dimension of simulation box in lateral direction is
larger than one mean free path in the present study and is
sufficient to obtain MD solutions for gas flow independent
of the periodicity effects (Barisik and Beskok 2011). The
average Kn,
Kn =
,
H
(6)
density peak is about 1.1 ArPt away from the wall surface,
where the potential energy is lowest. When the distance of
a molecule to the wall is smaller than this value, the molecule experiences a repulsive force and moves away from
the wall; while the distance is larger than this value, the
molecule is subject to an attractive force and moves toward
the wall. The density profile varies with gaswall interaction strength and gas density (Barisik and Beskok 2012).
The streamwise velocity profile across the channel is
shown in Fig.2b, where we observe that in the bulk region
of the channel, the velocity profile agrees well with the
parabolic fitting. The NavierStokes equations can still
characterize the flow characters in this region. While in the
near-wall region, the velocity deviates from the parabolic
profile and its gradient is much larger than that in the bulk
region. The thickness of near-wall region is about 6 Ar
from the wall. Significant velocity slip can be found on the
wall. The velocity slip has been studied by many researchers, and it varies with gaswall interaction strength (Barisik
and Beskok 2012; Sun and Li 2008), wall roughness (Cao
etal. 2006), temperature (Cao etal. 2005) and Kn (Prabha
and Sathian 2012). Since we only consider pressure-driven
phenomenon in the present study, the correlation between
the velocity slip and these parameters is not discussed here.
The distributions of average pressure, density, temperature and streamwise velocity in the flow direction are
shown in Fig.3. Although the periodic boundary condition
is applied in the flow direction, macro-quantities are discontinuous across the membrane because of the existence
of RPM at x=0. As shown in Fig.3a, there is a large pressure difference between the inlet and outlet. The pressure
decreases gradually along the channel, so the negative pressure gradient drives the gas to flow. Because of the compressibility effect, the pressure distribution is nonlinear
along the channel. This is different from gravitation-driven
(b)
40
40
vx / ms-1
/ kgm
-3
30
20
10
50
30
MD simulation
parabolic fitting
20
0.2
0.4
y/H
0.6
0.8
10
0.2
0.4
y/H
0.6
0.8
Fig.2Profiles of gas density and streamwise velocity across the channel: a density, b streamwise velocity. The x-coordinate is normalized with
the channel height, H
13
Microfluid Nanofluid
(a) 1600
(b)
26
24
1400
/ kg m-3
p / kPa
22
1200
20
18
1000
800
16
14
10
(c)
10
x/H
x/H
(d)
400
60
55
350
vx / ms-1
T/K
50
300
45
40
250
35
200
10
30
10
x/H
x/H
Fig.3Distributions of flow quantities along the channel: a pressure, b density, c temperature and d streamwise velocity. The x-coordinate is
normalized with H
Rp =
pin pout
,
pave
(7)
pave =
pin + pout
.
2
(8)
This average pressure may be a little smaller than that calculated from the pressure distribution along the channel,
pave =
L20
Ar
pdx
x=20Ar
L 40Ar
(9)
13
Microfluid Nanofluid
2 + Rp
pin
=
.
pout
2 Rp
(10)
Thus, we can obtain the pressure ratio when the inlet and
outlet pressures are specified.
Variations of pressure ratio with membranes reflecting
probability are then investigated, by taking into account the
effects of gas density, temperature and channel aspect ratio,
L/H. The effect of gas density on pressure ratio is first studied
at several channel aspect ratios (L/H=5, 10, 15, 20, 25 and
40). The variation tendencies of pressure ratio with reflecting
probability at different channel aspect ratios are the same. So
only the results of L/H=10 are shown in Fig.4, as a representative example. The channel heights are 34.05nm, and
the temperatures are 300K. Five gas densities are studied,
from 1.68 to 33.6kg/m3, corresponding to Kn from 2.25 to
0.045, respectively. The gas flows are in the slip or transition
regimes. A second-order polynomial fitting,
Rp = C1 P2 + C2 P,
(11)
1.5
L /H = 5
L /H = 10
L /H = 15
L /H = 20
L /H = 25
L/H = 40
= 1.68 kg/m
3
= 3.36 kg/m
3
= 8.40 kg/m
3
= 16.8 kg/m
3
= 33.6 kg/m
Eq. (11)
1.2
1.6
1.2
Rp
Rp
0.9
0.6
0.8
0.3
0.4
0.2
0.4
0.6
0.8
Fig.4Pressure ratios as a function of membranes reflecting probability at different gas densities, where H=34.05nm, L/H=10 and
T=300K
13
0.2
0.4
0.6
0.8
Fig.5Pressure ratios as a functions of membranes reflecting probability at different channel aspect ratios, where H =34.05nm,
=16.8kg/m3 and T=300K
Microfluid Nanofluid
0.8
0.6
0.4
0.2
coefficient C1 in Eq. (11)
Eq.(12)
10
20
30
40
50
L/H
C1 = 0.93 0.91e0.11L/H
(12)
250
DSMC
MD
200
p / kPa
150
100
x/H
13
Microfluid Nanofluid
p / kPa
(a)
1400
1350
1300
1250
1200
1150
1100
1050
top-center
bottom-center
(b)
1600
top-center
bottom-center
p / kPa
1400
1000
800
x/H
13
x/H=1.57
vx / ms-1
60
50
40
30
20
10
0
-10
75
(b)
60
45
30
15
0
0
0.2
0.4
0.6
0.8
y/H
Fig.9Streamwise velocity characteristics of nanoscale backwardfacing step flow: a the streamwise velocity contour, b the velocity
profile at x/H=1.57
5Conclusions
1200
600
(a)
vx / ms-1
Microfluid Nanofluid
which can be used to choose appropriate reflecting probability of the membrane to simulate pressure-driven flows
using the RPM method. A case study of nanoscale pressure-driven backward-facing step flow is then studied. A
reverse pressure gradient can be found after the step. The
streamwise velocity is stagnant and a vortex exists after the
step. The reattachment length is found to be about 0.5 Hs.
The nanoscale backward-facing step flow shares similar
flow characteristics with the corresponding macroscale one.
According to the scaling law, the largest pressure ratio
across the membrane can be achieved is 1.71. Thus, the
largest inlet/outlet pressure ratio is approximately 12.8. The
present RPM method is suitable when the inlet/outlet pressure ratio is smaller than 12.8. Further work is required to
produce large pressure ratio between the inlet and outlet of
micro-/nanoscale gaseous flows.
Acknowledgments This work was supported by the National Natural Science Foundation of China (Grant No. 11372298), the Major
State Basic Research Development Program of China (973 Program)
(GrantNo. 2011CB706501) and the Major Scientific and Technological Project of Zhejiang Province [Grant No. 2012C11015-3]. FB Bao
would also like to thank China Scholarship Council.
References
Agarwal RK, Yun KY, Balakrishnan R (2001) Beyond NavierStokes:
Burnett equations for flows in the continuum-transition regime.
Phys Fluids 13(10):30613085
Babac G, Reese JM (2014) Molecular dynamics simulation of classical thermosize effects. Anosc Microsc Therm 18(1):3953
Bao FB, Lin JZ (2008) Burnett simulation of gas flow and heat
transfer in micro Poiseuille flow. Int J Heat Mass Tranf
51(15):41394144
Bao FB, Zhu ZH, Lin JZ (2012) Linearized stability analysis of twodimension Burnett equations. Appl Math Model 36(5):19021909
Barber RW, Emerson DR (2006) Challenges in modeling gas-phase
flow in microchannels: from slip to transition. Heat Transf Eng
27(4):312
Barisik M, Beskok A (2011) Molecular dynamics simulations of
shear-driven gas flows in nano-channels. Microfluid Nanofluid
11(5):611622
Barisik M, Beskok A (2012) Surface-gas interaction effects on
nanoscale gas flows. Microfluid Nanofluid 13(5):789798
Bird GA (1994) Molecular gas dynamics and the direct simulation of
gas flows. Oxford University Press, Oxford
Bobylev AV (2006) Instabilities in the Chapman-Enskog expansion
and hyperbolic Burnett equations. J Stat Phys 124(24):371399
Borg MK, Lockerby DA, Reese JM (2013) A hybrid molecularcontinuum simulation method for incompressible flows in
micro/nanofluidic networks. Microfluid Nanofluid 15(4):541557
Cao BY, Chen M, Guo ZY (2005) Temperature dependence of the
tangential momentum accommodation coefficient for gases. Appl
Phys Lett 86(9):091905
Cao BY, Chen M, Guo ZY (2006) Effect of surface roughness on gas
flow in microchannels by molecular dynamics simulation. Int J
Eng Sci 44(13):927937
Cao BY, Sun J, Chen M, Guo ZY (2009) Molecular momentum transport at fluid-solid interfaces in MEMS/NEMS: a review. Int J Mol
Sci 10(11):46384706
13
Zhang ZQ, Zhang HW, Ye HF (2009) Pressure-driven flow in parallelplate nanochannels. Appl Phys Lett 95(15):154101
Zhu FQ, Tajkhorshid E, Schulten K (2004) Theory and simulation of
water permeation in aquaporin-1. Biophys J 86(1):5057
13
Microfluid Nanofluid
Zohar Y, Lee SYK, Lee WY, Jiang L, Tong P (2002) Subsonic gas
flow in a straight and uniform microchannel. J Fluid Mech
472:125151