IMWA Symposium 2007: Water in Mining Environments, R. Cidu & F.

Frau (Eds), 27th - 31st May 2007, Cagliari, Italy

A THREE DIMENSIONAL FINITE VOLUME MODEL FOR ACID MINE

DRAINAGE SIMULATION IN OPENCAST MINE BACKFILL
Faramarz Doulati Ardejani 1, Raghu Singh2, Reza Marandi 3 and Ernest Baafi 4
1

Faculty of Mining and Geophysics, Shahrood University of Technology, Shahrood, Iran

Nottingham Centre for Geomechanics, School of Civil Engineering, University of Nottingham, UK
3
Faculty of Engineering, Environmental Department, Islamic Azad University, North Campus, Iran
4
School of Civil, Mining and Environmental Engineering, University of Wollongong, Australia
2

Abstract
The backfill of opencast mines often contains pyrite which may be oxidised and produce acid mine drainage
(AMD) if it is exposed to the atmosphere. AMD is often characterised by high concentrations of iron, high
sulphate and low pH and it is considered to be a major cause of long-term poor water quality and is the source of
many environmental problems. This paper presents a three dimensional numerical model that incorporates
oxygen balance, pyrite oxidation, groundwater flow and transport of the oxidation products in order to describe
the long-term pyrite oxidation and pollutant leaching within the backfill of an opencast mine. A diffusion process
governs the oxygen transport within the pore space of the backfill. A shrinking-core concept describes the
oxidation of pyrite particles. The transport model incorporates physical processes (advection, diffusion) and
chemical processes. A multi-purpose CFD (computational fluid dynamics) software called PHOENICS version
3.6.1 incorporating a numerical finite volume discretisation scheme has been modified by creating a PHOENICS
pre-processing input file in the PHOENICS input language (Q1_AMD_3D) and developing a subroutine called
GROUND_ AMD_3D in the FORTRAN 99 language. One and two dimensional modelling was performed to
calibrate the three dimensional model. It was found that the oxidation of only a small fraction of pyrite is enough
to cause long-term environmental problem due to acid mine drainage generation. The lowering of pH in the
range between 2.5 to 3.5 results in the bacterial oxidation of pyrite being enhanced. Subsequently the bacterial
action produces more Fe 3+ , SO 4 2 , H + and Fe 2 + . The results obtained from three-dimensional modelling can
be used for designing an effective site remediation program in order to minimise environmental effects arising
from abandoned backfilled opencast mines.

Introduction
Mining operations are often one of the most important causes of poor water quality and long term environmental
pollution problem. Acid mine drainage discharging from mining sites usually carries various pollutants in
dissolved form, which contaminates the groundwater resources. These drainages are generally characterised with
high concentrations of iron, sulphate and low pH (Williams, 1975). Acid mine drainage is produced by the rapid
oxidation of pyrite in the presence of oxygen and moisture. A study of the mechanisms and processes involved
in the generation of acidic drainage can help in the design of the mining operations to minimise the various
effects on the environment during the activities. Therefore the prediction of pyrite oxidation and pollutants
discharged from the mine sites is an attempt in this direction.
Numerical models can be used as valuable tools for the study of the environmental problems caused by mining
activities. A number of numerical models of pyrite oxidation have been reported in the literature. They are
mainly associated with mine tailings (Elberling et al., 1994; Walter et al., 1994a, b; Bridwell and Travis, 1995;
Wunderly et al., 1996) and waste rock dumps (Cathles and Apps, 1975; Cathles, 1979; Davis, 1983; Davis et al.,
1986; Lefebvre and Gelinas, 1995). Some research works have been presented related to pyrite oxidation
problems in opencast mines. Jaynes et al. (1984a, b) developed a one-dimensional model for simulation of acid
mine drainage in reclaimed strip mines. This work is a further development of the models proposed by Jaynes et
al. (1984a, b), Doulati Ardejani et al. (2002), Singh and Doulati Ardejani (2003), Doulati Ardejani and Singh
(2004), Doulati Ardejani et al. (2004a), Doulati Ardejani et al. (2004b) and Singh and Doulati Ardejani (2004).
These models are presented in both one- and two-dimensional forms.
Although pyrite oxidation and pollution generation processes can be described by one- and two-dimensional
simulations, the three dimensional modelling results can be used for better understanding the mechanisms
involved in pyrite oxidation and pollutant leaching related to opencast mine backfill. The results of a threedimensional simulation show how the pyrite oxidation products spread into groundwater systems and how the
physical and chemical processes influence the transport of the pyrite oxidation products. Such results can be used
for designing an effective site remediation program in order to minimise environmental effects arising from
abandoned backfilled opencast coal mines.

This paper presents a three-dimensional numerical finite volume model for prediction of the long-term pyrite
oxidation and subsequent pollutant transportation from backfilled opencast mines. The model incorporates
oxygen transport, pyrite oxidation, groundwater flow and transport of the oxidation products. The model has
been implemented in the general-purpose PHOENICS computational fluid dynamic package (Spalding, 1981;
CHAM, 2006). By creating a Q1-file (PHOENICS input file) in PHOENICS input language, the necessary
settings such as domain geometry, finite volume grid, boundary and initial conditions and fluid properties were
specified and for all non-standard equations and specific source terms, the required coding in FORTRAN 99
language was supplied by developing a subroutine called GROUND. This subroutine was used by the
PHOENICS solver module during the course of the solution.

Methods
1. Modelling governing equations
The mathematical equations for prediction of long-term pyrite oxidation and subsequent pollutant transportation
related to opencast coal mines are given below. A well known core shrinking expression (Equation 1)
(Levenspiel, 1972) and a gaseous diffusion model (Equation 2) were used to describe the pyrite oxidation and
the oxygen transport processes within the pore space of the backfill. The groundwater flow through the porous
medium under steady state condition is governed by the well recognised Laplace equation (Equation 3) which is
obtained by coupling the continuity equation and Darcys law. The aqueous solutes were transported through the
porous medium by the processes of advection and diffusion (Equation 4):
2

3X 3
3X 3
+
1
1
1
1

6 D [O ] X 3 1 X 3 + C [O ] 6 D 3+ X 3 1 X 3 + C 3+
2
2
Fe
Fe

2
2
u u
u
a = De 2 + 2 S1 S 2 S 3
t
x z

(1)

h h h
+ Kz +Q =0
Kx + Ky
x x y y z z

(4)

X
=
t

(2)

[ ]

[C i ]
Ci
2 [C i ]
2 [C i ]
2 [C i ] [C i ]
[C i ] [C i ]
+ b
= Dx
+ Dy
+ Dz
u
v
w
S
2
2
t
t
x
y
z 2
x
y
z

(3)

i = 1, 2 ,..., N

where X = fraction of pyrite remaining within the particle (Kg/Kg); t = time (s);

C =

Time required for

complete oxidation of pyrite within a particle if the oxidation process is only controlled by the decreasing surface
area of pyrite (s); D = Time required for complete oxidation of pyrite within a particle when the oxidation rate
is solely controlled by oxidant diffusion into the particles (s);

a = air-filled porosity of the backfill (m 3 / m 3 ) ;

= porosity of backfill; u = oxygen in the backfill pore space

2

(mol / m );
3

De = effective diffusion coefficient

( m / s ); S1 , S 2 , S 3 = volumetric oxygen consumption terms ( mol / m s ) by the pyrite oxidation reaction,

chemical oxidation of ferrous iron and oxygen consumption by Thiobacillus ferrooxidans bacteria as given in
Jaynes et al. (1984a) and modified by Doulati Ardejani et al. (2002) (mol / m 3 s) ; C i = dissolved concentration
3

(mol / m 3 ) ; x, y, z = Cartesian coordinates (m) ; C i = concentration in adsorbed form (mol / Kg) ;

b = bulk density

of the medium ( Kg / m 3 ) ; S = sink and source terms representing the changes in aqueous component
concentrations due to the chemical reactions (mol / m 3 s ) ; u, v, w = vector components of the pore fluid specific
discharge ( m / s ) ; D x , D y , D z = hydrodynamic dispersion coefficients ( m 2 / s ) ; N = number of the aqueous
components; K x , K y , K z = components of hydraulic conductivity; h = hydraulic head;
rate per unit volume.

Q = recharge or discharge

2. Modelling performance
A three-dimensional model with a grid dimension of 30 20 20 and a domain size of 40 m 11m 20 m was
constructed (Fig. 1).

IMWA Symposium 2007: Water in Mining Environments, R. Cidu & F. Frau (Eds), 27th - 31st May 2007, Cagliari, Italy

Figure 1. Three-dimensional finite volume mesh.

The simulation time was 10 years. The number of time steps used was 80. A total iteration of 1000 was assigned
to the simulation. The upper 4 m of the grid was assumed to be unsaturated and the remainder fully saturated
with a constant porosity of 0.321. The governing equations for the model were solved using Version 3.6.1 of the
PHOENICS fluid dynamics software (Spalding, 1981; CHAM, 2006). The model input data were taken from
Jaynes et al. (1984b) and given in the authors earlier paper (Doulati Ardejani et al., 2002).
The surface of the backfill was specified as a first type boundary condition with the oxygen concentration equal
to the atmospheric concentration, 0.21 mole fraction. A firsttype boundary condition was specified above the
water table for the oxygen transport model. It was further assumed that no oxygen initially exists within the
profile. An effective diffusion coefficient of 1.0 10 7 m 2 / s was assigned for the oxygen transport model. For
solute transport, the backfill surface was assigned a constant recharge of 0.5 m / yr . A first-type boundary
condition was selected at the top surface of the spoil for the concentration of the oxidation products. An initial
boundary condition was specified to describe the distribution of the dissolved ions within the water in the
simulation domain.
To avoid non-linearity problems, no ferric complexation and precipitation reactions were allowed to take place.
The bacterial role and the interaction between H + and the spoil were not considered for three-dimensional
simulation. In this case, chemically produced ferric iron resulting from the oxidation of ferrous iron had no
significant role on the pyrite oxidation and oxygen was noted to be the main oxidant for the oxidation processes.

Results and Discussion

Figure 2 shows the oxygen concentration for a 5-year-period of the simulation. In the segment where chemical
reactions take place, more oxygen was consumed. As illustrated well, the depletion zone of oxygen is due to the
chemical oxidation of ferrous iron as well as pyrite oxidation. Although not shown, more than about 15 % of
pyrite was oxidised in the section above the water table where the concentration of oxygen is high. In the zone
where the oxygen decreased to less than 0.07 %, only about 1 % of the pyrite was oxidised. Furthermore, the pH
dropped to less than 2.5 at the shallow unsaturated zone where the oxygen reacts with pyrite and hydrogen ions
are released. The pH increased to its background value (5) in the direction of groundwater flow.
Figure 3 illustrates ferrous iron concentrations for simulation time of 10 years shown in different planes of threedimensional grid. This figure provides a better representation of the three-dimensional distribution of pyrite
oxidation product. These results are necessary for designing an effective remediation plan. The peak
concentration (above 1.2 mol / m 3 ) of ferrous iron was occurred in the unsaturated zone after 5 years due to the
presence of oxygen. Some Fe 2+ penetrated to the saturated zone by surface recharge. Ultimately Fe 2+ in the
saturated zone was transported in the direction of groundwater flow. Fe 2+ concentration was mainly attenuated
by physical transport processes in the direction of groundwater flow.

Figure 2. Oxygen concentration after 5 years of simulation shown in a two-dimensional cross-section.

Figure 3. Three-dimensional simulation results for ferrous iron concentrations after 10 years.

Conclusions
This paper presents a three-dimensional numerical finite volume model to simulate long-term pyrite oxidation
and pollutant generation within the backfill of an opencast mine. The model was developed by modification of a
computational fluid dynamics (CFD) package called PHOENICS. The results of three-dimensional simulation
clearly indicate that in the absence of Thiobacillus ferrooxidans bacteria, dissolved ferrous iron mostly remains
above water table while in the presence of such bacteria a ferrous iron peak generally appears below water table,
in the saturated zone. Furthermore, chemically produced ferric iron resulting from the oxidation of ferrous iron
had no significant role on the pyrite oxidation and oxygen was noted to be the main oxidant for the pyrite
oxidation and pollutant generation processes. The results of a three-dimensional simulation show how the
oxidation products such as ferrous iron spread into groundwater systems and how the physical and chemical
processes influence the transport of the pyrite oxidation products. These results provide valuable information for

IMWA Symposium 2007: Water in Mining Environments, R. Cidu & F. Frau (Eds), 27th - 31st May 2007, Cagliari, Italy

designing an effective site remediation program in order to minimise environmental effects arising from
abandoned backfilled opencast coal mines.

Acknowledgements
The authors thank for the advice provided by PHOENICS user support team during the development of the
model.

References
Bridwell R.J., Travis B.J. (1995). Numerical simulation of acid mine drainage (AMD) in a fully-coupled 3-D
ground water flow and chemical transport model: part , field example and validation. Proceedings of
Conference on mining and the environment, Sudbury, Ontario, Canada, 775-784.
Cathles L.M. (1979). Predictive capabilities of a finite difference model of copper leaching in low grade
industrial sulfide waste dumps. Mathematical Geology 11 (2), 175-191.
Cathles L.M., Apps J.A. (1975). A model of the dump leaching process that incorporates oxygen balance, heat
balance and air convection. Metallurgical Transactions B. Vol. 6B, 617-624.
CHAM (2006). ThePHOENICS On-Line Information System, http://www.cham.co.uk/phoenics/d_polis/polis.htm.
Davis G.B. (1983). Mathematical modelling of rate-limiting mechanisms of pyritic oxidation in overburden
dumps. Ph.D. Thesis, University of Wollongong, Australia, 159 p.
Davis G.B., Doherty G., Ritchie A.I.M. (1986). A model of oxidation in pyritic mine wastes: part 2: Comparison
of numerical and approximate solutions. Applied Mathematical Modelling 10, 323-329.
Doulati Ardejani F., Singh R.N., Baafi E.Y. (2002). A numerical finite volume model for prediction of pollution
potential of open cut mine backfill. 6th Annual Environmental Engineering Research Event 2002 conference,
Blackheath NSW, Australia, ISBN: 0-9580158-1-3.
Doulati Ardejani F., Singh R.N. (2004). Two-Dimensional simulation of pyrite oxidation and pollutant transport
in backfilled open cut coal mines. International Mine Water Association Symposium, Proceedings of the
Symposium: Mine Water 2004 - Process, Policy and Progress, A.P. Jarvis, B.A. Dudgeon and P.L. Younger
(Eds.), University of Newcastle, Newcastle upon Tyne, UK, 19 23 September 2004, Vol. 1, 121- 132.
Doulati Ardejani F., Singh, R.N., Baafi E.Y. (2004a). Numerical modelling of ion-exchanging solute transport in
groundwater systems. The PHOENICS Journal: Computational Fluid Dynamics & its applications 16, 18 p.
Doulati Ardejani F., Singh, R.N., Baafi E.Y. (2004b). Use of PHOENICS foe solving one dimensional mine
pollution problems. The PHOENICS Journal: Computational Fluid Dynamics & its applications 16, 23 p.
Elberling B., Nicholson R.V., Scharer J.M. (1994). A combined kinetic and diffusion model for pyrite oxidation
in tailings: a change in controls with time. Journal of Hydrology 157(1), 47-60.
Jaynes D.B., Rogowski A.S., Pionke H.B. (1984a). Acid mine drainage from reclaimed coal strip mines, 1,
Model description. Water Resources Research 20 (2), 233-242.
Jaynes D.B., Rogowski A.S., Pionke H.B. (1984b). Acid mine drainage from reclaimed coal strip mines, 2,
Simulation results of model. Water Resources Research 20 (2), 243-250.
Lefebvre R., Gelinas P.J. (1995). Numerical modelling of AMD production in waste rock dumps. Conference on
Mining and the Environment, Proceedings, Sudbury, Ontario, 869-878.
Levenspiel O. (1972). Chemical reaction engineering, John Wiley, New York, 578 p.
Singh R.N., Doulati Ardejani F. (2003). Evaluation of factors affecting pyrite oxidation and subsequent pollutant
generation in backfilled open cut coal mines. 8th International Congress on Mine Water and the Environment,
Johannesburg, South Africa, 19th 22nd October 2003, 173-186.
Singh R.N., Doulati Ardejani F. (2004). Finite volume discretisation for solving acid mine drainage problems.
Archives of Mining Science 49 (4), 531-556.
Spalding D.B. (1981). A general purpose computer program for multi-dimensional one- and two-phase flow.
Mathematics and Computers in Simulation 23(3), 267-276.
Walter A.L., Frind E.O., Blowes D.W., Ptacek C.J., Molson J.W. (1994a). Modelling of multicomponent
reactive transport in groundwater, 1, Model development and evaluation. Water Resources Research 30(11),
3137-3148.
Walter A.L., Frind E.O., Blowes D.W., Ptacek C.J., Molson J.W. (1994b). Modelling of multicomponent
reactive transport in groundwater, 2, Metal mobility in aquifers impacted by acidic mine tailings discharge.
Water Resources Research 30(11), 3149-3158.
Williams R.E. (1975). Waste production and disposal in mining, milling, and metallurgical industries. MillerFreeman Publishing Company, San Francisco, California, 489 p.
Wunderly M.D., Blowes D.W., Frind E.O., Ptacek C.J. (1996). Sulfide mineral oxidation and subsequent
reactive transport of oxidation products in mine tailings impoundments: A numerical model. Water Resources
Research 32 (10), 3173-3187.