international journal of hydrogen energy xxx (xxxx) xxx

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Large Eddy Simulation of low Reynolds number

turbulent hydrogen jets - Modelling considerations
and comparison with detailed experiments

I.C. Tolias a,*, A.A. Kanaev b, N. Koutsourakis a, V.Y. Glotov b,

A.G. Venetsanos a
a
Environmental Research Laboratory, INRASTES, National Centre for Scientific Research Demokritos, Patriarchou
Grigoriou E & 27 Neapoleos Str., 15341, Agia Paraskevi, Greece
b
Nuclear Safety Institute (IBRAE), Russian Academy of Sciences, Bol’shaya Tul’skaya Ul. 52, Moscow, 115191,
Russia

highlights

LES of hydrogen jets at 885, 1360 and 2384 Reynolds number.

Mean values and RMS fluctuations are compared against experiments.

Smagorinsky model, RNG-LES and Implicit LES are evaluated.

The effect of grid density, Smagorinsky constant and release modelling is discussed.

Overall, good agreement with the experiments is achieved.

article info abstract

Article history: The main objective of this work is to apply Large Eddy Simulation (LES) on hydrogen
Received 14 July 2020 subsonic round jets in order to evaluate modelling strategies and to provide guidelines for
Received in revised form similar applications. The ADREA-HF code and the experiments conducted by Sandia Na-
28 September 2020 tional Laboratories are used for that purpose. These experiments are very suitable for LES
Accepted 1 October 2020 studies because turbulent fluctuations have been measured which is something rare in
Available online xxx hydrogen experiments. Hydrogen is released vertically from a small orifice of 1.91 mm
diameter into stagnant environment. Three experimental cases are simulated with
Keywords: different Reynolds number at the release area, namely 885, 1360 and 2384. Hydrogen mass
LES fraction and velocity mean values and fluctuations are compared against the experimental
CFD data. Several grid resolutions are used to assess the effect on the results, using mainly the
Simulation Smagorinsky subgrid scale model. In the lowest Reynolds number case, an Implicit LES
Modelling code, used independently from a different scientific group, is also tested. In this case, the
Hydrogen jet performance of the RNG-LES subgrid scale model of the ADREA-HF code is also examined.
ADREA-HF Additionally, the effect of Smagorinsky constant and of the Van Driest correction is eval-
uated. The amount of the resolved turbulence and of the velocity spectra are presented.
Finally, the effect of the release modelling is discussed. The analysis shows that even a
coarse discretization of the release area can give acceptable results for hydrogen safety
engineering applications. However, dense grids are required for the more accurate

* Corresponding author.
E-mail addresses: tolias@ipta.demokritos.gr (I.C. Tolias), kanaev@ibrae.ac.ru (A.A. Kanaev).
https://doi.org/10.1016/j.ijhydene.2020.10.008
0360-3199/© 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Please cite this article as: Tolias IC et al., Large Eddy Simulation of low Reynolds number turbulent hydrogen jets - Modelling consid-
erations and comparison with detailed experiments, International Journal of Hydrogen Energy, https://doi.org/10.1016/
j.ijhydene.2020.10.008
2 international journal of hydrogen energy xxx (xxxx) xxx

prediction of the turbulent characteristics. The two LES codes gave similar results and the
overall agreement with the experiment was satisfactory.
© 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

performance of LES in which part of turbulence is resolved. The

Introduction
Hydrogen use is expected to increase in the near future and its
nature brings up some new safety issues. In the case of an
accident, hydrogen mixes with air and a flammable cloud can
be created. An accidental release in a confined space can have
severe consequences in the case of an explosion. However, the
strong buoyant nature of hydrogen assists to its dispersion,
especially in open spaces. In the past years, the increase of
computational power has rendered Computational Fluid Dy-
namics (CFD) as a very attractive methodology for risk
assessment. With its high numerical accuracy, it can evaluate
regulations and standards and give deeper insight into the
physical phenomenon.
CFD modelling of hydrogen dispersion is a difficult task due
to the turbulence that is developed. Most fluid flows that occur
in nature and in engineering applications are turbulent.
However, turbulence is not fully understood yet despite the
major research effort in the study of turbulent phenomena. To
simulate turbulent flows, several approaches have been
developed. Reynolds-averaged Navier-Stokes (RANS) and
Large Eddy Simulation (LES) are the two main approaches that
are used today. RANS approach is the most widely used. This
approach includes several well-known turbulence models
such as k-ε [1] and k-u [2], which have been proved to work
successfully in many problems. However, there is no univer-
sal RANS turbulence model capable of predicting all types of
flow due the complexity of turbulence. On the other hand, LES
[3] is considered as a more accurate approach because most
part of the turbulence is resolved. Therefore, it can provide
reliable results in a wider range of flows and applications. Its
drawback is the high computational resources that are
required. However, the growth in computing power over the
last decades renders LES a possible choice for real scale en-
gineering applications.
Many studies have been conducted with the aim to evaluate
CFD methods and codes for hydrogen safety application (e.g.
Refs. [4e11]). In the experiments used to evaluate the models in
these works, however, only the mean concentration values were
measured. Even though this is the most critical variable for
assessing hydrogen safety, turbulent fluctuations are also very
important. The study of fluctuations and extreme values are
significant because, for example, the mean concentration value
can be below the flammability limit but the instantaneous one
may exceed the flammability limit. At a previous numerical
study [7], instantaneous concentration at some sensors could
get 50% higher than the mean value. High fluctuations are also
noticed in the current work. The study of extreme values is an
active field of research [12,13]. Turbulent fluctuations are also
important in order to gain a deeper insight into the performance
of CFD simulations. This is more vital when assessing the
increased number of LES studies (e.g. Refs. [14e23]) renders the
need of proper modelling strategies and model validation. A
thorough evaluation of LES for hydrogen safety purposes which
compares also velocity fluctuations was performed by Bernard-
Michel et al. (2018) [24,25]. They evaluated Smagorinsky LES
against helium release experiment in a small scale enclosure
with two vents. In their simulations, LES over-predicted the
concentrations and under-predicted the turbulent fluctuations
concluding that more efforts should be made in order to explain
the observed discrepancies.
The hydrogen release and dispersion experiments conducted
by Sandia National Laboratories [26,27] are used in this study.
Three inlet velocity cases were examined in the experiments that
correspond to Reynolds numbers equal to 885, 1360 and 2384.
These experiments are very suitable for LES studies because tur-
bulent fluctuations have been measured which is something rare
in hydrogen experiments. These experiments have only partially
been used in the past for CFD model validation comparing only
the mean values against experimental data. The case with the
highest exit velocity was simulated by Hourri et al. (2011) [28] using
the realizable k-ε model with buoyancy effects. Good agreement
with the experiment (average absolute deviation within 5.2%) of
hydrogen concentration decay along jet centerline was found.
The same case was simulated by Li et al. (2017) [29] and Zhang et al.
(2018) [22] evaluating LES, Detached Eddy Simulation (DES) and
RANS with k-ε model. A single grid with 1,215,000 cells was used.
Good agreement with the experiment was found for the time-
averaged values used for the comparison.
CFD simulation of non-high Reynolds number cases is a
challenge because most models have been calibrated for
fully-turbulent regimes. Thus, in this work, even though all
three experimental cases are examined, special focus is given
to the lowest release velocity case (49.7 m/s) which corre-
sponds to Reynolds number equal to 885. The Smagorinsky
LES of ADREA-HF code [7,30] is evaluated by comparing mean
values and RMS (root-mean-square) fluctuations. Three
different grids are used in order to assess grid independence.
The amount of the resolved turbulence and of the velocity
spectra are presented. RNG-LES, which is known to adjust to
regions of different Reynolds numbers [7,31], is also examined
in order to evaluate the effect of the subgrid-scale model. The
effect of the Van Driest correction near solid boundaries is
also studied. Moreover, a different LES code is used indepen-
dently from a different scientific group. This code utilizes the
Implicit LES (ILES) methodology using the CABARET (Compact
Accurately Boundary-Adjusting high-Resolution Technique)
method [32]. In ILES no subgrid scale model is used and the
unresolved turbulence is handled through the numerical
scheme [3]. Finally, the effect of the release modelling is
examined and discussed.

Please cite this article as: Tolias IC et al., Large Eddy Simulation of low Reynolds number turbulent hydrogen jets - Modelling consid-
erations and comparison with detailed experiments, International Journal of Hydrogen Energy, https://doi.org/10.1016/
j.ijhydene.2020.10.008
 international journal of hydrogen energy xxx (xxxx) xxx 3


vr v
Description of experiments þ ~j ¼ 0
ru (1)
vt vxj

The experiments were conducted by Sandia National Labo-




~i
vru v vp v vu ~j
~ i vu
ratories in order to study small-scale releases of hydrogen at þ ru ~i ¼ 
~j u þ meff þ þ rgi (2)
vt vxj vxi vxj vxj vxi
low flow rates where buoyancy effects are important. The
details of the experiments are presented in Refs. [26,27,33].


vrY~ v ~
Pure hydrogen is released vertically upwards from a þ ru ~ ¼ v Deff vY
~j Y (3)
squared-off-end straight tube with inner diameter equal to vt vxj vxj vxj
d ¼ 1.91 mm and outside diameter equal to 3.34 mm. This where r is the density, ui the velocity components, t the time,
tube is extended approximately 4 mm above a larger tube of xi the distance, p the pressure, gi the gravity acceleration, Y the
63.5 mm diameter. A honeycomb plane is located at the end hydrogen mass fraction, meff the effective dynamic viscosity
of the larger tube which normally provides a co-flowing air and Deff the effective diffusivity. The bar over the symbols
which in our cases is equal to zero. The accuracy of the fuel
represents space-averaged instantaneous values, while the
flow rate was better than 1%. The ambient room tempera-
tilde denotes density-weighted Favre-averaging. The ideal gas
ture was equal to 21 ± 1  C and the pressure equal to
equation of state is also utilized to relate density with pres-
100 ± 0.5 kPa. Three cases were examined, with average exit
sure. In the present work, subgrid-scale stresses are mainly
velocity equal to 49.7, 76.0 and 133.9 m/s. These velocities
modelled using the Smagorinsky model [38] with Van Driest
were estimated based on the volumetric flow rate and the
damping [39]. Thus:
release area (density equal to 0.0838 kg/m3). The release
Reynolds numbers are equal to 885, 1360 and 2384 which   2 qffiffiffiffiffiffiffiffiffiffiffiffiffi
2S~ij S~ij
þ
msgs ¼ r Cs V1=3 1  ey =25 (4)
corresponds to transitional and fully turbulent flow condi-
tion at the exit. The velocity field was measured using Par-
ticle Image Velocimetry (PIV) with a spatial resolution of meff ¼ m þ msgs (5)
1.4 mm. The concentration field was measured using Laser-
based Rayleigh scattering. The uncertainty in the mean and Deff ¼ rD þ msgs Scsgs (6)
RMS mass fraction values was estimated equal to ±3% and
where Cs is the Smagorinsky constant (equal to 0.1 in our
±6% respectively.
study), V the computational cell volume, yþ the non-
Due to the low Reynolds number, a laminar flow would

dimensional distance from the wall, S~ij ¼ 12 v~ui v~
u
be expected inside the pipe. However, experimentalists vxj
þvxij the rate
states [27] that a fully developed turbulent velocity profile
of strain tensor, msgs the subgrid-scale viscocity, m the mixture
was assured at the jet exit in the 2384 Reynolds number
viscosity, D the mass diffusivity of hydrogen to air and Scsgs the
case. In addition, the 885 and 1360 cases are characterized
turbulent subgrid-scale Schmidt number (equal to 0.72 in our
as transitional [26]. Besides that, the downstream jet flow is þ
case). The Van Driest damping factor, 1  ey =25 , accounts for
usually turbulent [34,35] which is confirmed by the Sandia
the reduced growth of the small scales near the wall. Since the
experimental results for all three examined cases. In a
case examined is not a classical flow around a solid obstacle,
smaller Reynolds number (equal to 520) release case con-
the Van Driest correction might not be necessary to apply and
ducted in the same series of experiments, the flow outside
thus its effect is examined in the 49.7 m/s case. The RNG
the release area remained laminar for a notable distance.
model [40] is also tested. More details about the imple-
Even in this case, transition to turbulence occurred after the
mentation in the ADREA-HF and validations can be found in
distance of 60 mm from the pipe exit. Buoyancy affects the
Refs. [7,8,41].
flow field to a greater degree in such low Reynolds number
ADREA-HF uses the finite volume method on a staggered
case. For example in the experimental work of O’Neill et al.
Cartesian grid. The pressure and velocity equations are
[36], a non-buoyant jet with Reynold number equal to 1030
decoupled using a modification of the SIMPLER algorithm [42].
transited to turbulence whereas a jet with Reynolds number
For the discretization of the convective terms at current sim-
of 680 did not. It is also interesting to note that acoustic
ulations the second order central differences scheme is used
perturbations can affect low-Reynolds number jets. For
in the momentum equations and the MUSCL in the mass
example in Ref. [37] acoustic disturbances by clapping of
conservation equation of hydrogen. For time advancement,
hands in a few meters distance caused (temporarily) the
the second order accurate Crank-Nicolson scheme was
break-down of a non-buoyant jet (of Reynold number equal
chosen.
to 700) leading to substantial reduction of its laminar
The second code that is utilized in this study, is being
portion.
developed at Nuclear Safety Institute (IBRAE RAS) of Russia
and it is based on the CABARET method [32,43,44]. The method
is second-order accurate on non-uniform grids in space and
Numerical modelling time, has a very small dispersion error and computational
stencil defined within one spaceetime cell. For shock-
The filtered continuity equation, Navier-Stokes equations and
capturing, the scheme uses a conservative non-linear
conservation equation of hydrogen that are solved in the
correction procedure which is directly based on the
ADREA-HF code are:

Please cite this article as: Tolias IC et al., Large Eddy Simulation of low Reynolds number turbulent hydrogen jets - Modelling consid-
erations and comparison with detailed experiments, International Journal of Hydrogen Energy, https://doi.org/10.1016/
j.ijhydene.2020.10.008
4 international journal of hydrogen energy xxx (xxxx) xxx

maximum principle and implicitly provides the drainage of
energy from the resolved scales to the subgrid scales. For
turbulence, the Implicit LES, formally known as Monotonically
Integrated Large Eddy Simulation (MILES), approach [45] is
used. Similar to other ILES techniques, this approach does not
include any explicit subgrid-scale closure. The use of a
subgrid-scale-free approach is an advantage of the method
because it reduces the number of parameters in the modelling
of turbulent flows.
As initial conditions, a stagnant flow field with no turbu-
lence is specified. Release is modelled by fixing the velocity at
the release area to be the same with the mean experimental
one (estimated based on the volumetric flow rate and the jet
exit cross-sectional area [26]). No synthetic turbulence was
imposed at the inlet except in one particular ILES case that is
explicitly mentioned in the results section.
Domain size is equal to 0.38  0.38  0.76 m (x, y, z di-
mensions). The domain extents vertically from z ¼ 0.06 to
z ¼ 0.7 m. In the ILES code a similar domain was used with
smaller vertical extension (top boundary at z ¼ 0.3 m). The
release point was positioned at z ¼ 0 m and at the centre of the
horizontal directions. Both tubes (with 1.91 and 63.5 mm
diameter) were included in the geometry model (Fig. 1). The
rectangular structure that surrounds the tubes (see Fig. 1 in
Ref. [26]) was included only in the ADREA-HF simulations
because it was laid inside the domain boundaries.
No-slip boundary conditions were used in all solid
boundaries and standard wall functions were applied. In the
lateral planes of the domain solid boundaries were considered
in order to increase the stability of the solution. In the top and
bottom boundaries non-reflecting type of boundary condition
was utilized [46].
In ADREA-HF simulation three computational grids were
used in order to assess grid independence, a coarse one with
2 cells along the diameter of the release area and total number
of cells approximately equal to 1,600,000, a medium one with
6 cells along the release diameter and total number of cell
equal to 4,190,000 and a fine one with 12 cells along the release
diameter and total number of cell equal to 12,300,000. The
control volumes size was uniform around the release, in a
region with horizontal length equal to 4 times the diameter of
the release area and with vertical length equal to 25 times the
diameter. The expansion ratio outside this uniform region
was set equal to 1.1 for the horizontal directions and from 1.05
to 1.12 in the vertical. The computational grid for the 12-cells
discretization case is shown in Fig. 1.
In the ILES case, a similar strategy in the grid density was
used as in the ADREA-HF case in order grids to be as close as
possible. The particular ILES code utilizes unstructured hex-
ahedral grids. Only the cases with the 6 and 12 cells along the
release diameter were examined. The grid of the 12-cells case
is shown in Fig. 1.

Fig. 1 e Part of the computational domain and of the fine computational grid in the ADREA-HF (top) and ILES (bottom) case.
Some of the sensor positions are shown in the top left figure (spheres). The grid around the release area is shown in the
right figures for the 12-cells discretization case.

Please cite this article as: Tolias IC et al., Large Eddy Simulation of low Reynolds number turbulent hydrogen jets - Modelling consid-
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j.ijhydene.2020.10.008
 international journal of hydrogen energy xxx (xxxx) xxx 5

In ADREA-HF case, the selected time step corresponds to

maximum CouranteFriedrichseLewy (CFL) number equal to
about 0.4. In CABATER the CFL number was set equal to 0.3.
However, the sound speed is also accounted for in the esti-
mation of the CFL number. As a result, for the 49.7 m/s release
velocity case and 12-cells grid, the time-step was equal to 3.5e-
008 s in ILES case whereas equal to 7.5e-007 s in the ADREA-HF
case. A time-step dependency of the results in the ADREA-HF
case was conducted using half time-step and the impact on
the results was minor.
The simulation time was different among the simulations
due to high cpu-time demand of LES, especially when dense
grids are used. In ADREA-HF, the simulation of each grid was
initialized with the results achieved with the coarser one for
faster convergence of the statistics. For example, when the
Reynolds number is equal to 885, the simulation time was
equal to 2.35 s, 0.72 s and 0.34 s for 2-cells, 6-cells and 12-cells
discretization case respectively. The initial period of 0.25 s,
0.05 s and 0.01 s respectively were excluded from statistics
calculations in order to account only for statistically steady
state conditions. A time period around 0.3 s was also used in
ILES case in order to estimate the statistics. In the next Sec-
tion, only the results at the points where a satisfactory sta-
tistics convergence was achieved are presented. In general, as
the distance from the release point gets higher, the required
simulation time gets also higher because velocities decrease
and the time-scales increase. Thus, some vertical profiles in
section Results and discussion are shorter than the others.
Results and discussion
Reynolds number 885 case
In Fig. 2, the mean values of hydrogen mass fraction, Y, and
the inversed mean axial (vertical) velocity, w, are presented
for the three grids of the ADREA-HF code along with ILES 12-
cells simulation and the experiment. Values have been
normalized with the release velocity, W, in the case of axial
velocity profile and with the mean mass fraction value at the
centerline, YCL, in the case of mass fraction radial profiles. In
the X-axis of the diagrams, vertical distance z has been
normalized with the release diameter d whereas radial dis-
tance y with L1/2 which is the distance at which the mean
mass fraction is equal to half of the mass fraction at the
centerline. Normalization without L1/2 is also presented at the
insets.
Regarding the centerline profiles of ADREA-HF results, we
observe that the coarse grid does not predict well the mixing
with the surrounding air, overestimating hydrogen and axial
velocity at the centerline. The two denser grids have a much
better agreement with the experiment. Concerning the radial
profiles, there is satisfactory agreement with the theoretical
values (the theoretical curve presented in the figures agrees
very well with the measurements [26]) for all grids, with the
only exception being the tail of the z/d ¼ 25 profile for the 2-
cells case. Regarding the L1/2 distance, L1/2 is estimated based

Fig. 2 e Mean values for the three examined grids of ADREA-HF along with ILES 12-cells grid and with the experiment. Top:
Hydrogen mass fraction and normalized inversed axial velocity at the centerline. Bottom: Radial profiles of normalized
hydrogen mass fraction versus normalized radial distance with L1/2 (and with d at the insets).

Please cite this article as: Tolias IC et al., Large Eddy Simulation of low Reynolds number turbulent hydrogen jets - Modelling consid-
erations and comparison with detailed experiments, International Journal of Hydrogen Energy, https://doi.org/10.1016/
j.ijhydene.2020.10.008
6 international journal of hydrogen energy xxx (xxxx) xxx

on the experimental results [26,27] equal to 3.2 d at z/d ¼ 25
distance and 6.5 d at z/d ¼ 50. In the simulations, L1/2 at z/
d ¼ 25 is equal to 2.8 d, 3.0 d and 3.3 d for the coarse, medium
and fine grid respectively, and at z/d ¼ 50 equal to 5.2 d, 5.9 d
and 5.0 d. We observe that at distance z/d ¼ 25 the predicted
values seems to converge to the experimental one as the grid
is refined. On the other hand this does not happen at the z/
d ¼ 50 distance, probably due to the coarse non-uniform grid
at this area.
ILES 12-cells results are in general in good agreement with
ADREA-HF results and with the experiments. Some differ-
ences exist in the centerline mass fraction near the release
where ILES overestimates the experiment in a higher degree
compared to ADREA-HF results. On the other hand, ILES
achieves similar performance regarding the axial velocity
being slighter closer to the experiment. We should mention
here, however, that the high density grid is vital for the good
performance of the ILES code. Simulation with a coarser grid
(6-cells discretization of the release diameter) failed to predict
a turbulent flow immediately downstream the release. The
flow transited to turbulence only after the distance of
approximately 15 diameters. Enforcement of synthetic tur-
bulence at the release area was tested in that case in order to
improve the results and it was found that the transitional
distance decreases to 5 diameters, and that in the far field the
results are close to 12-cells case. More discussion about inlet
treatment is made in section Effect of release modelling.
In Fig. 3, the root mean square (RMS) of mass fraction and
velocity components fluctuations are presented normalized
with the centerline mean mass fraction YCL and centerline
mean velocity wCL respectively. These values correspond to
the resolved part of turbulence (calculated based on time se-
ries produced by LES) which is the dominant one compared to
the subgrid one (even in the 2-cells case, the subgrid scale
viscosity estimated by the Smagorinsky model is generally
very small and comparable to the laminar viscosity). The non-
smooth predicted profiles and the scatter of the experimental
results is a sign of possible unsteadiness and of large scale
turbulent features of the flow field. ADREA-HF results without
the Van Driest correction are also presented for mass fraction
and axial velocity fluctuations in the 12-cells case.
In ADREA-HF simulations, we observe that the coarse grid
predicts approximately half values of mass fraction RMS
fluctuations at the centerline and approximately two-thirds of
the values at the radial profiles. Denser grids are in much
better agreement with the experiment. Near the release, the 6-
cells grid achieves good results whereas the 12-cells grid
overestimates mass fraction and w-velocity fluctuations.
Mass fraction fluctuations are satisfactorily predicted in
moderate distances (z/d ¼ 10e30) and are underpredicted at
higher points failing to reproduce the increase with distance.
Axial velocity fluctuations are also underpredicted (but to a
smaller degree), at distances greater than z/d ¼ 25. The u-ve-
locity fluctuations are in better agreement with the experi-
ment. One possible reason for the underprediction of mass
fraction and axial velocity fluctuations far from the release is
the fact that the grid gets coarser after the z/d ¼ 25 height.
In the mass fraction fluctuations a peak is observed at 12-
cells case at z/d ¼ 5, overestimating significantly the
experiment. In 12-cells case the flow is better resolved and
thus a near-laminar region is predicted after the release
until the distance of approximately z/d ¼ 1.0. We assume

Fig. 3 e RMS fluctuations for the three examined grids of ADREA-HF along with ILES 12-cells grid and with the experiment.
Top: Normalized hydrogen mass fraction and normalized velocities at the centerline. Bottom: Radial profiles of normalized
hydrogen mass fraction versus normalized radial distance with L1/2 (and with d at the insets).

Please cite this article as: Tolias IC et al., Large Eddy Simulation of low Reynolds number turbulent hydrogen jets - Modelling consid-
erations and comparison with detailed experiments, International Journal of Hydrogen Energy, https://doi.org/10.1016/
j.ijhydene.2020.10.008
 international journal of hydrogen energy xxx (xxxx) xxx 7

that this may cause a more violent transition to turbulence
downstream the release and to the creation of the fluctua-
tion peak. We expect that the non-ideal release conditions
that likely exist at the experiment (e.g. non-flat velocity
profile, velocity perturbations etc.) produce a smoother
transition to turbulence closer to the release reducing the
maximum fluctuation value.
Regarding radial mass fraction fluctuations, we observe
that the maximum does not occur at the centerline but at
some distance from it. This is the region where the highest
gradient of hydrogen mass fraction exists and thus turbulence
level and mixing with the surrounding air are strongest. This
is common feature of momentum-dominated jets [26,34,47].
At z/d ¼ 25 distance, where momentum dominates, the
agreement of the 6-cells is excellent whereas in the 12-cells
case a small underprediction exists. The fact that 12-cells
case predicts a sharp peak at the centerline fluctuations at
about z/d ¼ 5 overestimating the experiment, may correlate
with the underprediction at the radial profile. At z/d ¼ 50
distance, all grids underestimate the radial fluctuations. The
coarse grid at this area may be responsible for the deviations
from the experiment. Moreover, after the distance of z/d ¼ 40,
where buoyant effects get stronger, the increase in the
measured mass fraction fluctuations at the centerline is not
reproduced in the simulations. These fluctuations perhaps are
related with very low-frequency oscillations of the buoyant
plume. As a result much higher simulation time is needed in
order to be reproduced. The coarser and non-uniform grid that
exists in these distances may also contribute to the divergence
from the experimental results. Nevertheless, these assump-
tions need to be investigated.
ILES results are very close to ADREA-HF results, especially
in the case in which the Van Driest correction is not applied.
This is explained by the fact that no such correction is
imposed in the case of ILES. The peak of the mass fraction and
velocity fluctuations around z/d ¼ 6 height is in very good
agreement between the two codes. The impact of the Van
Driest correction on the results can be explained by the fact
that, when Van Driest correction is not used, a near-laminar
flow is predicted in a bigger area (until approximately z/
d ¼ 1.9e2.8) due to the increased subgrid-scale turbulence
which hinders resolved fluctuations, resulting in a more rapid
transition to turbulence after this distance and thus to the
fluctuations peak at z/d ¼ 6. This is obvious is the mass frac-
tion fluctuations figure in which zero values are predicted in a
larger area of the vicinity of the release in the “no Van Driest”
case. The impact of the Van Driest correction on the u-velocity
fluctuations is very small. The same is true for the mean
values of mass fraction and axial velocity (not shown).
Fig. 4 presents the instantaneous and averaged volume
concentrations in a yz plane passing through the middle of the
release until the height of 80 mm (z/d ¼ 42). A colored video of
the predicted hydrogen contours in which concentration
values and turbulent structures are more easily seen is pre-
sented for the 12-cells case of ADREA-HF simulation in the
Supplementary materials. Fine scale structures can be seen in

Fig. 4 e Instantaneous (top) and averaged (bottom) volume fraction contours for various grids of ADREA-HF simulations and
of 12-cells ILES case. Experimental photos [26] are also shown on the right in which the initial part of the jet is missing
(photos are aligned to the rest of the figures).

Please cite this article as: Tolias IC et al., Large Eddy Simulation of low Reynolds number turbulent hydrogen jets - Modelling consid-
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j.ijhydene.2020.10.008
8 international journal of hydrogen energy xxx (xxxx) xxx
Fig. 5 e Resolved ratio of turbulent kinetic energy in
ADREA-HF LES for various grids.
the instantaneous hydrogen contours, especially in the 12-
cells case, being in general in good qualitative agreement
with the experimental photo. ADREA-HF and ILES 12-cells
predict similar results. However, the laminar region very
near the release that ILES predicts is also exhibited in these
contours. It is interested to note that even in the two 2-cells
case where fine scale structures cannot be reproduced, the
qualitative agreement with the experiment of the overall
mixing is satisfactory. As a result even such a coarse mesh can
give good results in real scale applications as for example is
demonstrated in Ref. [48]. Fig. 4 is provided just to show an
indicative visual representation of the case examined and
should by no means be used for quantitative comparison with
the experiment, due to the different visualization methodol-
ogies used, the different brightness of the pictures and the not
exactly the same contour levels.
In Fig. 5 the resolved ratio is presented. Resolved ratio is
estimated as kres =ðkres þksgs Þ where kres is the resolved part of
turbulent kinetic energy equal to kres ¼ 0:5ðu0 2 þv0 2 þw0 2 Þ and
ksgs the subgrid part estimated from the relation
m2sgs =ðr2 C2s V2=3 Þ where msgs is the subgrid scale turbulent vis-
cosity estimated by the Smagorinsky model, r the mixture
density, Cs the Smagorinsky constant (equal to 0.1 in our case)
and V the volume of the computational cell. We observe that
with the coarse grid (2 cells discretization of the release) the
resolved ratio near and above the source is low, lower than the
Fig. 6 e Normalized energy density spectra of the axial velocity at various distances from the release for the three examined
grids of ADREA-HF simulations and of 12-cells ILES case.
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erations and comparison with detailed experiments, International Journal of Hydrogen Energy, https://doi.org/10.1016/
j.ijhydene.2020.10.008
usual limit of 80% for properly resolved LES. This is in accor-
dance with the underprediction of the RMS velocity fluctua-
tions that is observed in the profiles presented in Fig. 3. Away
from the release, the resolved ratio increases because the SGS
stresses decrease due to the fact that velocity gradients
decrease. Even though the resolved ratio is high, the agree-
ment with the experiment is not improved (Figs. 2 and 3),
probably due to the influence of the inaccurate predictions
near the release. The medium and fine grids (6 and 12-cells
discretization of the release respectively) exhibit very good
resolved ratio, with the minimum value being greater than
90% and 95% respectively.
The normalized energy density spectra of the axial ve-
locity component are presented in Fig. 6 at the centerline in
three distances from the release (f is the frequency, Sww the
energy density spectrum, s2w the axial velocity variance, z the
vertical distance from the source and wav the mean axial
velocity at the given distance). We observe that the coarse
grid gives an odd spectrum near the release (z/d ¼ 5) due to
the very low resolution. At higher points the spectrum is
improved. In ADREA-HF simulations, fine grids give physical
spectra even at the z/d ¼ 5 distance. These spectra follow the
expected 2/3 law which means that part of the inertial
subrange is resolved. The spectra of the two fine grids differ
mainly at the end of the inertial subrange, with the densest
grid resolving greater spectrum of frequencies as expected.
Regarding ILES, an excellent agreement with the 12-cells case
of the ADREA-HF simulation is achieved at z/d ¼ 10 and a
good agreement at z/d ¼ 21. A smaller part of the inertial
subrange is resolved from ILES at z/d ¼ 21 distance though.
Close to the release, at z/d ¼ 5, ILES does not predict a fully
turbulent flow and as a result the spectrum deviates from
ADREA-HF results.
In Fig. 7, results of the RNG-LES are presented and com-
parison with the Smagorinsky LES and the experiment is
performed for the two fine grids. We observe that in the 6-cells
case the RNG-LES underpredicts significantly the turbulent
fluctuations which results in overprediction of the centerline
hydrogen mean mass fraction. It is known that the RNG-LES
adjusts the subgrid turbulence to the local levels of turbu-
lence: in case of close-to-laminar flow, it eliminates the sub-
grid turbulent contribution and usually provides better results
in cases where both turbulent and laminar parts of the flow
 international journal of hydrogen energy xxx (xxxx) xxx 9

Fig. 7 e Comparison of the results of the Smagorinsky subgrid model with those of the RNG-LES subgrid model for the
medium and the dense grid.

Fig. 8 e Effect of the Smagorinsky constant on mass fraction and velocity fluctuations for the 6-cells grid.

exist (see also [7]). In the particular case, RNG-LES predicts a
negligible amount of SGS viscosity along the centerline. This
behavior seems to hinder unexpectedly the development of
resolved turbulence fluctuations away from the release lead-
ing to the deviation from the results of the Smagorinsky
model. In the 12-cells case though, the effect of the subgrid
scale model is smaller because its contribution is reduced due
to the very fine resolution. Thus the results of RNG-LES and
Smagorinsky are close.
Fig. 9 e Effect of the Smagorinsky constant on the axial
velocity energy spectrum at z/d ¼ 10 for the 6-cells grid.
Effect of Smagorinsky constant
The effect of Smagorinsky constant was examined in the 6-
cells grid. This grid was chosen over the 12-cells grid
because 6-cells grid is more realistic for large scale hydrogen
safety applications and additionally because the effect of
the Smagorinsky constant is more pronounced in coarser
grids. In Fig. 8 the effect of different values of the Smagor-
insky constant on the fluctuations’ time-series are pre-
sented for the 6-cells grid. We observe that in a short
distance from the release (approximately z/d ¼ 2e5), the
higher the value of the Smagorinsky constant is the lower
the fluctuations are. The reason for this is the increase of
the subgrid-scale viscosity as the Smagorinsky constant
increases. As a result the resolved fluctuations are
smoothed out due to the increased viscosity. However, it is
interesting that after some distance from the release, this
trend is inverted and the higher Smagorinsky constant ex-
hibits higher fluctuations. For example at z/d ¼ 10, Cs ¼ 0.15
achieves the highest fluctuations value, followed by the Cs ¼
0.10, Cs ¼ 0.05 and Cs ¼ 0.00. It is assumed that a possible
reason for this behavior is the fact that as the Smagorinsky
constant increases, the transition to fully turbulent flow
occurs at a greater distance from the release. In fact, the
study of contour lines diagrams (not shown) reveals that in
the extreme case of Cs ¼ 0.2, the flow is practically laminar
approximately until the distance of z/d ¼ 25, exhibiting low-
frequency and high-amplitude oscillations due to the un-
steady transitional flow. As a result, a high peak is created

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10 international journal of hydrogen energy xxx (xxxx) xxx

for mass fraction and axial velocity fluctuations. In Cs ¼ 0.15

case the transition to turbulence seems to occur around z/
d ¼ 6 and in the other cases at smaller distances.
The axial velocity spectra at the area of z/d ¼ 10 is pre-
sented in Fig. 9. We observe that for lower values of the
Smagorinsky constant (0.00 and 0.05) the peak of the spectra
has been moved to higher frequencies. This may be correlated
with the underprediction of fluctuations at this area. More-
over, the resolved inertial subrange is very small in these
cases. The Cs ¼ 0.15 spectrum is similar to the one of Cs ¼ 0.1
with the exception of the inertial subrange which is smaller.
Finally, the spectrum in Cs ¼ 0.20 case is moved to lower fre-
quencies due to the unsteady laminar flow that develops in
this area.
In terms of mean mass fraction concentrations and mean
axial velocity (not shown), the constant Cs ¼ 0.1 achieves in
overall the best agreement with the experiment. Only the
small values of Cs (0.00 and 0.05) achieve slighter better results
in mean mass fraction concentrations at small distances from
the release (lower than z/d ¼ 7). However, the deviation at
medium distances is significant, overestimating the experi-
mental value due to the underestimation of fluctuations. The
value of Cs ¼ 0.15 overestimates the experiment near the
release more than the Cs ¼ 0.1 case, whereas at higher dis-
tances exhibits similar results. Finally, the value of Cs ¼ 0.2
achieved by far the worst agreement with the experiment,
overestimating significantly both the mass fraction and the
axial velocity due to the predicted large laminar region.
Effect of release modelling
In the present simulations, the release was modelled using a
constant inlet velocity, which is equal to the average experi-
mental one, at all points of the release area. No inlet turbu-
lence was imposed. This is an easy and approximate way to
model the release. In reality, a parabolic-like velocity profile is
expected to exist at the release area due to the hydrogen flow
that has developed inside the pipe. Moreover, disturbances in
the profile are likely to exist depending on the actual experi-
mental conditions. For example in Ref. [49] a top-hat velocity
profile was used and in Ref. [50] a laminar Blasius profile, both
with synthetic perturbations at the inlet. An additional issue is
that in LES some space is needed from the entrance of the flow
in the domain in order the flow to adjust its turbulent
characteristics.
In order to investigate the effect of the release modelling,
an additional simulation was conducted in which part of the
flow inside the pipe is also solved. The pipe length was chosen
equal to 0.05 m and a constant inlet velocity equal to 49.7 m/s
was imposed at its bottom. No fluctuations were imposed,
similarly to our previous simulations. The 12-cells grid was
used for better resolution of the flow inside the pipe.
In Fig. 10 the hydrogen mass fraction and the axial velocity
are presented. We observe that the results have changed
significantly. The most important difference is the fact that
after the exit of hydrogen the flow remains laminar and
transits to turbulence away from the release (z/d ¼ 16). This
behavior does not agree with the experiment. The reason for
this behavior probably is the parabolic velocity profile that has
been formed at the pipe exit. This profile results in lower ve-
locity gradients when hydrogen exits the pipe compared to the
Fig. 10 e Hydrogen volume fraction (left) and axial velocity
(right) for the case where the flow inside the pipe is solved
for the Reynolds number equal to 885.
case where a constant velocity profile is imposed. As a result,
the flow does not transit to turbulence immediately after the
exit from the pipe as it is the case where no flow inside the
pipe is solved. Moreover, in the case of a parabolic-like profile,
denser grid around the edge of the release area may be
required to predict the transition correctly. This is indicated
by the fact that ILES case with the 6 computational cells along
the diameter did not predict an immediate transition to tur-
bulence (even if constant inlet profile is used) whereas the 12-
cells simulation predicted it.
Another explanation for the deviation from the experi-
mental behavior in the pipe case is the fact that experimental
imperfections may have disrupted the laminar characteris-
tics of the flow inside the pipe. Indeed, experimentalists
characterize this case as transitional [26]. As a result, a ve-
locity profile closer to a top-hat profile probably exists instead
of the predicted parabolic one. An approach that could lead
to better agreement with the experiment is to impose such a
profile at the inlet including synthetic perturbations, as for
example is made in Ref. [51] for a jet of Reynolds number
equal to 1273. Synthetic perturbations at the inlets are very
common in LES because they minimize the distance that is
needed for the flow to adjust to its turbulent characteristics.
In fact, synthetic perturbations in the case of the ILES 6-cells
simulation improved the predictions significantly. The con-
stant velocity profile that we used in this work seems to
correct to some extent the absence of turbulence-generating
physical parameters that probably existed in the experiment,
leading to the satisfactory agreement with the experimental
results.
Reynold number 1360 and 2384 cases
In Fig. 11, the mean values of hydrogen mass fraction and the
inversed axial velocity in the centerline along with the radial
profile of the mean mass fraction are presented for the 1360
and the 2384 Reynolds number cases, for three grids each. We

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erations and comparison with detailed experiments, International Journal of Hydrogen Energy, https://doi.org/10.1016/
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 international journal of hydrogen energy xxx (xxxx) xxx 11

Fig. 11 e Mean values comparison with the experiment for the three examined grids for the 1360 (top) and 2384 (bottom)
Reynolds number.

observe that in both cases, the results are qualitatively
similar. The results of the coarse grid deviate from the ex-
periments the most. In general, the denser the grid is, the
better the results are. Similarly to the previous case though
(885 Reynolds number), the 6-cells grid achieves better
agreement with the experiment regarding the centerline mass
fraction near the release. The laminar region that is predicted
in the first diameter distance from the release in the 12-cells
case is responsible for this. Regarding the centerline axial
velocity in the 12-cells grid, an excellent agreement with the
experiment approximately until z/d ¼ 30 is achieved in the
1360 Reynolds number case whereas an overestimation exists
in the 2384 case. The reason for this probably is the fully
developed turbulent velocity profile at the jet exit that was
formed in this experiment [27]. Consequently, turbulent fluc-
tuations are probably required to be imposed at the inlet in
order to match the experimental conditions. This would in-
crease the mixing with the surrounding air, lowering the ve-
locity at the centerline (e.g. see Ref. [52]). As far as the radial
profiles is concerned, both 6-cells and 12-cells grids achieves
very good results in both Reynolds number cases with the 2-
cells grid failing to reproduce the correct profile especially at
bigger radial distances. Even if the normalization with L1/2 is
removed, the agreement remains similar. In the 1360 Rey-
nolds number case, L1/2 distance at z/d ¼ 25 is predicted equal
to 2.9 d, 2.9 d and 3.1 d for the coarse medium and fine grid
respectively, whereas for the 2384 Reynolds number case,
equal to 2.8 d, 2.8 d and 3.0 d. These values are very close to the
experimental value of 3.2 d [26,27].
In Fig. 12, the root mean square (RMS) values are presented.
Qualitatively, the behavior is similar to the previous case with
the coarse grid underestimating the fluctuations and the fine
grids being in a much better agreement with the experiment
in both Reynolds number cases. The peak in the mass fraction
fluctuations around z/d ¼ 5 in the 12-cells grid is also created
here. However its magnitude is much smaller than in the 885
Reynold number case. Regarding the axial velocity fluctua-
tions, the 12-cells case predicts the higher values, being in the
best agreement with the experiment until approximately z/
d ¼ 30. However in the 2384 Reynolds number case, even the
12-cells grid underpredicts the fluctuations around the z/
d ¼ 10 distance. This probably causes the overprediction in the
centerline mean velocity value that was discussed above
indicating the need of imposing synthetic fluctuations at the
inlet.
An interesting observation, which is a common feature in
both mass fraction and axial velocity fluctuations, is that
smaller values near the release lead to bigger values after
some distance whereas larger values causes smaller values
downstream. A similar behavior is seen in section Effect of
Smagorinsky constant. As a result, away from the release,
there are regions where the 6-cells case predicts higher (bet-
ter) values than the 12-cells case, or even the 2-cells case
achieves similar or higher values compared to the denser
grids. The coarser grid after the distance of z/d ¼ 25 may
contribute to this behavior in these cases.
Regarding u-velocity fluctuations, in the 1360 Reynolds
number case, the 12-cells grid overestimate the experiment in
a significant portion of the flow whereas the 6-cells grid agrees
well with the measurements. In the 2384 Reynolds number
case the 12-cells grid is in excellent agreement with the
experiment while the 6-cells grid underestimates it.

Please cite this article as: Tolias IC et al., Large Eddy Simulation of low Reynolds number turbulent hydrogen jets - Modelling consid-
erations and comparison with detailed experiments, International Journal of Hydrogen Energy, https://doi.org/10.1016/
j.ijhydene.2020.10.008
12 international journal of hydrogen energy xxx (xxxx) xxx

Fig. 12 e Centerline RMS values comparison with the experiment for the three examined grids for the 1360 (top) and 2384
(bottom) Reynolds number.

Fig. 13 e Radial RMS values comparison with the experiment for the three examined grids for the 1360 (left) and 2384 (right)
Reynolds number.

In Fig. 13, the radial distributions of mass fraction fluctu-
ations are presented at z/d ¼ 25. In 1360 Reynolds number case
both 6 and 12-cells grids achieve an excellent agreement with
the experiments. In the 2384 Reynolds number case the 6-cells
grid achieves the best agreement whereas the 12-cells grid
overpredicts slightly the measurements. Finally, 2-cells grid
underpredicts the experiment in both Reynolds number cases.
Conclusions
Three experimental cases were used in order to evaluate
different modelling strategies in LES of low Reynolds number
turbulent hydrogen jets. The ADREA-HF code was mainly
utilized for that purpose. Three grids were used with the
intention of assessing the effect of grid resolution on the re-
sults. It was seen that even the coarser grid with the 2-cells
discretization of the release diameter is enough to reveal the
basic qualitative aspects of the phenomenon. However, the
grid that uses 2-cells discretization fails to accurately repro-
duce the turbulent characteristics of the flow whereas the
denser grids with 6 and 12-cells discretization reproduce
satisfactorily the experiment. The study of the resolved ratios,
velocity spectra and instantaneous hydrogen volume fraction
contours indicates that LES properly resolves the turbulent
flow field. However, various discrepancies between the

Please cite this article as: Tolias IC et al., Large Eddy Simulation of low Reynolds number turbulent hydrogen jets - Modelling consid-
erations and comparison with detailed experiments, International Journal of Hydrogen Energy, https://doi.org/10.1016/
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 international journal of hydrogen energy xxx (xxxx) xxx
simulation and the experimental results are observed. These
differences are believed to be a result of the approximate way
that hydrogen inlet was modelled due to the lack of knowl-
edge for the exact experimental conditions at the release. A
more accurate velocity profile and synthetic fluctuations at
the inlet might be required for improved results, especially at
the high Reynolds number case, in which the simulations
overestimate the mean mass fraction and axial velocity.
Moreover, the non-uniform grid that was used away from the
release is believed to contribute to the discrepancies found in
these distances.
Regarding the subgrid scale model, its impact on the re-
sults is important for the grid of 6-cells discretization of the
release diameter. In that case, RNG-LES significantly under-
predicts the turbulent fluctuations compared to both experi-
ment and Smagorinsky subgrid model. In the 12-cells
discretization case the differences between models results are
much smaller. Smagorinsky constant has an interesting effect
on the results on the 6-cells case. In general, small values of
the constant achieve higher fluctuations values near the
release but lower fluctuations away from the release. The
differences in the transitional area and in the energy spectra
might correlate with this behavior.
An additional code, based on the ILES methodology, was
also tested from a different modelling group. In general, the
ADREA-HF code and the ILES code gave very similar results in
the 12-cells case. The fact that both LES codes provide similar
values and close to the experimental ones increases the con-
fidence on the reliability of the results. Regarding grid sensi-
tivity, the dependency of the ADREA-HF results from the grid
density was less than that of the ILES code. Even in the 2-cells
discretization of the release diameter case a turbulent flow
was predicted immediately after the release point whereas in
ILES case the 6-cells discretization case predicted turbulent
flow only when synthetic turbulence was imposed at the
release area. This is an asset of the ADREA-HF code in per-
forming LES for safety assessments of large scale hydrogen
applications where the total number of computational cells
can be a limiting factor.
Declaration of competing interest
The authors declare that they have no known competing
financial interests or personal relationships that could have
appeared to influence the work reported in this paper.
Acknowledgements
This Publication is supported by the program of Industrial
Scholarships of Stavros Niarchos Foundation, Greece. The
authors would like also to acknowledge the Greek Research &
Technology Network (GRNET) for the computational time
granted us in the Greek National HPC facility ARIS (http://hpc.
grnet.gr) under project HyJet (pr006029). ILES simulations were
carried out using the equipment of the shared research facil-
ities of HPC computing resources at Lomonosov Moscow State
University [53] under project 1773.
Please cite this article as: Tolias IC et al., Large Eddy Simulation of low Reynolds number turbulent hydrogen jets - Modelling consid-
erations and comparison with detailed experiments, International Journal of Hydrogen Energy, https://doi.org/10.1016/
j.ijhydene.2020.10.008
13
Appendix A. Supplementary data
Supplementary data to this article can be found online at
https://doi.org/10.1016/j.ijhydene.2020.10.008.
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Please cite this article as: Tolias IC et al., Large Eddy Simulation of low Reynolds number turbulent hydrogen jets - Modelling consid-
erations and comparison with detailed experiments, International Journal of Hydrogen Energy, https://doi.org/10.1016/
j.ijhydene.2020.10.008