440
Table 3 Parameters of soil hydraulic functions (van Genuchten
1980), values of the minimized objective function and R2 de-
scribing the relationship between simulated and measured cu-
mulative outflow at the soil column bottom and average soil
Scenario θr θs
[cm3 cm−3] [cm3 cm−3] [cm−1]
Control 0.05a 0.43a
Vegetation (anisotropy KzzA 01) 0.05 a
0.38 a
(anisotropy KzzA 010) 0.05a 0.38a
(dual-porosity–mobile) 0.00a 0.23a
(dual-porosity–immobile) 0.05a 0.15a
a
Set values
b
95% confidence limits of optimized soil hydraulic parameters
c
The value of the objective function (0—measured volumetric water content - average through soil profile; 2—Cumulative boundary
fluxes across a bottom boundary 0 cumulative seepage face)
the experiment did not provide enough data to optimize
all parameters, many of them were set to values estimated
based on previous studies and examples listed in HYD-
RUS programs (Radcliffe and Šimůnek 2010). The
parameters of the soil water retention curve in the immo-
bile (θs,im, θr,im, αim and nim) and mobile (θs,mo, θr,mo and
nmo) domain (Table 3) were set as follows: saturated soil-
water content in the mobile and immobile domain
equaled to 0.23 and 0.15 cm3 cm−3, respectively, (which
was based on the soil structure observation) θr,mo in the
mobile domain was zero, θr,im equaled to the θr for
equilibrium water flow, and the greater retention ability
in the immobile domain in comparison to the mobile
domain was assumed and characterized by lower values
of αim and nim in the immobile domain. Remaining
parameters (αmo, Ks,mo and ωw) were numerically opti-
mized using the cumulative outflows at the soil columns
bottoms over a period of time using the dual-porosity
model in HYDRUS-2D.
Simulation of metal transport
Soil hydraulic parameters resulting from the analysis of
water flow were then used as input data for direct
simulation of the metals transport. The same finite
element mesh, boundary and initial conditions for water
flow were used as before. The following boundary
conditions were applied for the metals transport simu-
lation (no flux at both lateral boundaries and a third
type boundary condition at the top and bottom
Plant Soil (2013) 366:433–451
water content for C vs. all V scenarios (KzzA – anisotropy factor/
tensor in the vertical direction). Parameters of dual-porosity
model are shown for mobile/immobile soil media
α n Ks Objective function R2
[−] [cmday-1] 0c 2c
0.032±0.002b 1.53±0.02b 29.1±0.3b 0.005 1.216 0.999
0.06 a
3.50 a
3208±0.01 b
0. 249 9.150 0.992
0.049±0.001b 2.78±0.08b 33.6±0.67b 0.204 12.10 0.987
0.040a 2.54±0.20b 17.9±1.28b 0.032 – 0.996
0.015a 1.50a – – –
boundary). Initial metal concentrations were defined
according to the measured (by ICP-OES) concentra-
tions in soil water extracted from the soil, using suction
cups (Table 2). The bulk density ρd was measured in the
100-cm3 soil samples (Table 4).
The parameters of the Freundlich adsorption iso-
therms were previously measured and determined by
Trakal et al. (2012). In order to evaluate the sorption
behaviour of chosen metals, a batch sorption experiment
was performed. Metal sorption, represented by KF val-
ues decreased in the order KF ðPbÞ > KF ðCuÞ >>
KF ðZnÞ > KF ðCdÞ. Furthermore, sorption parameters
(Table 4) showed that root presence and production of
the root exudates had a negligible effect on the metal
sorption behaviour (Trakal et al. 2012). Additionally, a
new batch experiment was performed according to the
methodology described in Trakal et al. (2012). Citrate
(representing a root exudate involved in metal mobili-
zation processes) was considered during the determina-
tion of Freundlich parameters in scenario V. More
precisely, 0.5 and 5mM citric acid was mixed with
metals solution in order to evaluate its effect on the final
Freundlich parameters (Poulsen and Hansen 2000).
Measured metal concentrations did not provide
enough information for optimizing values of longitu-
dinal and transversal dispersivities; therefore the val-
ues of 5.0 and 0.5 cm were set as the longitudinal and
transversal dispersivity, respectively, which was esti-
mated based on the studies performed by Kodešová et
al. (2009) on undisturbed soil columns and by
Kodešová et al. (2012a) on repacked soil columns.
Plant Soil (2013) 366:433–451 441

θ [cm3 cm-3 ]
The solute transfer between the mobile and immobile
0.0 0.1 0.2 0.3 0.4 0.5
domains (when using the dual-porosity model) due to
the water transfer was only assumed. 1000

The metal root uptake was simulated in the case of

the scenario V. The maximum concentration (the lim-

Pressure head [cm]

ited value of cRoot), which can be removed from the 100

soil due to the root uptake was adjusted manually

when necessary. Adjustment was performed by com-
paring the total quantity of metals accumulated in the 10

top part of the plant measured at the end of the second

vegetation period and the simulated cumulative solute
uptake. 1

Results
Water flux
Transient water flow data (cumulative outflow at the
soil column bottom and average soil water contents)
measured during the second vegetation period were
used for calibrating the radially symmetric HYDRUS
model. The van Genuchten hydraulic parameters,
which were optimized, are shown in Table 3. Results
demonstrate reliably estimated parameters in the case
of the scenario C (when isotropic media was as-
sumed), which is indicated by their narrow 95 % con-
fidence limits, low values of the objective functions
and a high value of the coefficient of determination
R2. On the other hand, the parameter optimization for
the scenario V (when assuming the isotropic media)
led to very high values of α and n, which caused
numerical instability. Therefore, the α and n values
Control
Vegetation (anisotropy KzzA = 1)
Vegetation (anisotropy KzzA = 10)
Vegetation (dual-porosity)
Vegetation (mobile soil medium)
Vegetation (immobile soil medium)
Fig. 3 Soil water retention curves for C and all V scenarios
(KzzA – anisotropy factor/tensor in the vertical direction). Dual-
porosity model was also considered for V scenario (retention
curves for mobile/immobile mediums are shown in the figure)
were fixed at 0.06 cm−1 and 3.50, respectively, and Ks
value was only estimated. In this case, the 95 % con-
fidence limits for Ks were again very narrow, but
values of the objective functions were significantly
higher and the coefficient of determination R2 was
lower in comparison to those from the C scenario. In
addition, the shape of the retention curve was very
different in comparison to the shape of the retention
curve for the C scenario (Fig. 3). The optimized Ks
value from the V scenario was 100 times higher than
that from the value from the C scenario. The soil

Table 4 Parameters for metal simulations: bulk density (ρd; data shown are means±SD (n03)), longitudinal (DL) and (DT) transversal
dispersivity, parameters of the Freundlich adsorption isotherm (KF, β)

Scenario ρd D La DTa KFb [cm3β nmol1−β g−1] βb [−]

[gcm−3] [cm] [cm] Cd Cu Pb Zn Cd Cu Pb Zn

Control 1.43±0.04 5.00 0.50 51.0 234 337 74.5 0.245 0.276 0.264 0.230
Vegetationc 0 mM CA 1.43±0.04 5.00 0.50 51.6 246 358 87.6 0.249 0.282 0.275 0.256
0.5 mM CA 1.43±0.04 5.00 0.50 64.9 255 372 139 0.265 0.229 0.313 0.230
5.0 mM CA 1.43±0.04 5.00 0.50 70.3 172 187 86.7 0.317 0.156 0.412 0.405
a
Value of DL and DT were obtained from Kodešová et al. (2009, 2012a)
b
Freundlich adsorption isotherm parameters KF, β were obtained from Trakal et al. (2012)
c
Represented all 3 V scenarios (single-porosity with anisotropy KzzA 01, 10 and dual-porosity soil mediums)
CA citric acid
442
parameters for scenario V were similar to sandy ma-
terial, which did not seem to be realistic. Since the
very fast reaction of the soil porous system was mon-
itored (rapid infiltration at the soil column top and
almost immediate discharge at the bottom), the anisot-
ropy of soil caused by the vertical root orientation was
assumed (soil structure compression in the horizontal
direction and thus vertical flow predisposition). The
anisotropy factor KrrA always equalled 1, the anisotro-
py factor KzzA equalled 10, 15 and 20, respectively.
The resulting parameters for one simulation (KzzA 010)
are shown in Table 3. It should be noted that the
hydraulic conductivity in the horizontal direction
equals the value in the table and the hydraulic conduc-
tivity in the vertical direction equals the value in the
table multiplied by the anisotropy factor. The shape of
the retention curve for KzzA 010 is shown in Fig. 3. In
all cases, the 95 % confidence limits were very narrow,
but values of the objective functions were again higher
and the coefficient of the determination R2 was lower
in comparison to those from the C scenario. However,
the shape of the soil hydraulic characteristics changed
significantly. The slope of the retention curve in-
creased with the increasing anisotropy factor KzzA.
The Ks values for all three scenarios were close to
the K s value for the C scenario. Next, the non-
equilibrium water flow was assumed and the dual-
porosity model was applied to simulate observed fast
response of the soil porous system. The 95 % confi-
dence limits were slightly wider then for the previous
simulations, but the value of the objective function
(calculated for outflow data) decreased and the coef-
ficient of determination R2 (calculated for outflow
data only) increased (Table 3). The retention curves
for both domains and their sum (characterizing reten-
tion curve of the entire flow region) are shown in
Fig. 3. It is evident that the shape of the retention
Table 5 Simulated vs. measured water cumulative outflow, evaporation and transpiration for C and all V scenarios
Scenario Cumulative outflow [l]
Measured Modelleda
Anisotropy (KzzA 01) Anisotropy (KzzA 010) Dual-porosity
Control 12.2 11.8 – –
Vegetation 12.5 10.3 10.9
a
V scenario modelling with applied anisotropy factor/tensor in the vertical direction – KzzA and with dual-porosity model consideration
Plant Soil (2013) 366:433–451
curve for the entire flow domain is similar to that of
the C scenario. The Ks,mo value is even slightly lower
than Ks value for the C scenario (Table 3). The rela-
tively low value of first-order rate coefficients ωw
(Table 3; e.g. slow interaction between the mobile
and immobile domains) was obtained.
Table 5 and Fig. 4 show the measured and simulated
boundary fluxes (negative values indicate an inflow into
the modelled system). An excellent fitting of the modelled
cumulative inflow and outflow in the scenario C was
obtained. Whereas in the case of scenario V the curve
modelled using the single-porosity model (not shown in
Fig. 4) was slightly different in comparison with observed
data. The reason was that the simulated soil water content
was considerably higher than the monitored one (see
below), as more water had remained in the soil. Both
mismatches were caused by optimized values for the
hydraulic parameters in the V column, which were esti-
mated with lower reliability (as mentioned above). The
model was unable to closely reproduce observed data, as
indicated by the objective function values. The better
correspondence between the measured and simulated out-
flows was obtained when using the dual-porosity model
(Table 5; Fig. 4). The restricted water flux into the immo-
bile domain was simulated due to the low value of ωw. As
a result, the mobile domain was quickly saturated during
irrigation allowing fast water discharge at the soil column
bottom. Figure 4 and Table 5 also show a little water
discharge due to the evaporation from the column surface
(scenario C) and 10-times higher water discharge due to
the willows transpiration (scenario V), which were both
observed in the laboratory and set as input data.
The modelled and measured data of the volumetric
water content showed an excellent agreement in the
scenario C (Fig. 5), but a weak correspondence of the
measured and simulated (using the single-porosity
model) data were obtained in both V scenarios.
Cumulative Cumulative
evaporation [l] transpiration [l]
Measured Modelled Measured Modelled
0.94 0.94 – –
12.7 – – 11.6 11.6
Plant Soil (2013) 366:433–451 443

Control Vegetation
1500 0.15 1500 1.5

1000 0.10 1000 1.0

Flux (cm3 day-1)

Flux (cm3 day-1)

Flux (cm day-1)

Flux (cm day-1)
500 0.05 500 0.5

0 0.00 0 0.0

-500 -0.05 -500 -0.5

-1000 -0.10 -1000 -1.0

-1500 -0.15 -1500 -1.5

15000 15000
Measured data (C) Measured data (V)
10000
Cumulative flux (cm3)

10000

Cumulative flux (cm3)

5000
5000
0
0 -5000
Atmosperic boundary (E/T) -10000
-5000 Variable flux (irrigation)
Seepage face (outflow)
-15000
-10000
-20000
-15000 -25000

1 8 15 22 29 36 43 50 57 1 8 15 22 29 36 43 50 57
Time (days) Time (days)

Fig. 4 Measured and simulated boundary fluxes and cumulative water fluxes of the C and V scenario (only dual-porosity consideration
is shown in the figure). Fluxes, which are positive, are out of the flow domain, negative are into the flow domain

Specifically, for the first week of monitoring, the mea-
sured data were in agreement with the modelled ones,
but the subsequently observed data were remarkably
different in comparison to the simulated ones (a dif-
ference of about 0.13 cm3 cm−3; Fig. 5). However, the
increasing/decreasing trends of the modelled and mea-
sured water content behaviour after/before irrigation
1 8 15
0.4
0.3
θ (cm3 cm-3)
were similar. The higher simulated water storage in the
soil column in comparison to the measured one (which
for Δθ00.13 cm3 cm−3 would be 1020 cm3) corre-
sponds to the lower simulated cumulative outflow
compared to the measured one.
Additionally, and for illustration, Fig. 6 (document-
ing simulated water content distributions one day be-
fore irrigation, during irrigation, and one day after
Time (days) irrigation) shows how water may have infiltrated into
22 29 36 43 50 57
the soil and how rapidly water may have redistributed
within the soil column. Figure 6 also explains why
water may have drained from the soil at the time of
irrigation in both cases; when θs was reached on the
bottom of the column (boundary seepage face). Fig-

ure 6 clearly show considerably different water distri-

0.2 butions within the soil columns. While the soil water
content near the column bottom is close to saturation
0.1
for KzzA 01 for all 3 stages, the soil water content for
KzzA 010 is lower and larger in the column before and
after the irrigation, respectively. Figure 6 also shows
0.0
greater saturation in the centre of the column during
Control the infiltration for KzzA 010. In the case of the result of
Vegetation (anisotropy KzzA = 1)
Vegetation (anisotropy KzzA = 10)
the dual-porosity model, the soil water contents in the
Measured data (Control) mobile domain simulated during the irrigation are
Measured data (Vegetation)
closer to saturation then water contents in the immo-
Fig. 5 Measured and simulated soil water contents of the C and
bile domain as well as water contents simulated using
all V scenarios (KzzA – anisotropy factor/tensor in the vertical the single-porosity model. Thus greater outflow was
direction; was considered for the V scenario) obtained as mentioned above.