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Dispersion Modeling of Air Pollutants in The Atmosphere: A Review
Dispersion Modeling of Air Pollutants in The Atmosphere: A Review
Ádám Leelőssy1 , Ferenc Molnár Jr.2 , Ferenc Izsák3 , Ágnes Havasi3 , István Lagzi4 , Róbert Mészáros1∗
Abstract: Modeling of dispersion of air pollutants in the atmosphere is one of the most important and challenging scientific
problems. There are several natural and anthropogenic events where passive or chemically active compounds are
emitted into the atmosphere. The effect of these chemical species can have serious impacts on our environment
and human health. Modeling the dispersion of air pollutants can predict this effect. Therefore, development of
various model strategies is a key element for the governmental and scientific communities. We provide here a
brief review on the mathematical modeling of the dispersion of air pollutants in the atmosphere. We discuss the
advantages and drawbacks of several model tools and strategies, namely Gaussian, Lagrangian, Eulerian and
CFD models. We especially focus on several recent advances in this multidisciplinary research field, like parallel
computing using graphical processing units, or adaptive mesh refinement.
Keywords: air pollution modeling • Lagrangian model • Eulerian model • CFD; accidental release • parallel computing
© Versita sp. z o.o.
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Dispersion modeling of air pollutants in the atmosphere: a review
human lives and to reduce economic losses, computational 2. Overview of atmospheric disper-
models of air pollutant dispersion are being developed to
understand and predict the outcome of these phenomena
sion modeling
and accidents.
In this section we will give a brief overview how to de-
Model simulations should be fast and must have a high
scribe mathematically and parameterize various important
degree of accuracy to be used in real time applications (e.g.,
processes in the atmosphere. We will start with the at-
decision support). Therefore, one of the main challenge
mospheric transport equation, which describes the spatial-
of atmospheric dispersion modeling is to develop models
temporal change of the concentrations of air pollutants.
and software that can provide numerical predictions in
Next we will focus on turbulent parameterization and finally
an accurate and computationally efficient way. Disaster
show how to handle deposition and chemical transformation
at Chernobyl NPP has stimulated the development of
in the atmosphere.
such accidental release and decision support software (e.g.,
RODOS). Underestimating the concentrations or doses
of air pollutants (e.g., radionuclides) can have serious 2.1. The transport equation
health consequences. However, in case of overestimation
In a fluid, the mass conservation of a component described
in regions where significant dose will not be reached would
by concentration c can be expressed as:
waste valuable human and financial resources.
The transport and transformation of air pollutants in the ∂c
atmosphere is mainly governed by advection (wind field). = −∇· (c~
v ) + Sc + ∇· (Dc ∇c). (1)
∂t
Other processes such as turbulence, chemical reactions,
where v~ is the wind vector, Sc is the source term and Dc
radioactive decay and deposition can also play important
is the diffusion coefficient. Eq. (1) represents the change
roles in the dispersion of toxic substances. Therefore,
of the concentration at a specified point as the sum of
strategies for model development require an interaction
the advective flux, the source terms and the diffusive flux,
of researchers from different fields (e.g., meteorology, geo-
respectively. Dry and wet deposition and chemical or ra-
physics, chemistry, IT).
dioactive decay are part of the Sc term, while gravitational
Another important issue in modeling the dispersion of air
settling can be added as an extra advection component.
pollutants is the analysis of the lifetime of the chemical
Turbulent diffusion, however, is not represented in Eq. (1).
species and the characteristic distance that species can
Turbulence is usually taken into account with Reynolds’
be transported, which is correlated with the lifetime. If
theory that splits the wind and concentration field into
the emitted species have short lifetime (minutes-hours) in
time-averaged and turbulent perturbation values:
the atmosphere (usually reactive species or aerosols), they
cannot be transported long-range and their effects will be
v~ = v¯
~ + v~0 (2)
concentrated on local scale (e.g., effect of the PM – particu-
late matter). However, chemical species such as NOx , SO2 ,
which have longer lifetimes (hours-days) can have wider c = c̄ + c 0 (3)
impact zones. Therefore, in such cases regional or conti-
nental modeling approaches are needed. Some pollutants For turbulent flows, the transport equation can be written
(e.g., CO, NH3 ) have long lifetimes (days-weeks) resulting in the same form as Eq. (1) with the addition of three eddy
in long-range transport, so for these pollutants continental covariance terms, yielding a form that is widely used in
and global transport models need to be employed. atmospheric dispersion modeling:
For simulating the dispersion of air pollutants, various
modeling approaches have been developed. The main aim
of this article is to provide a brief review of air pollution ∂c̄ ∂(u0 c 0 )
= − ∇· (v¯~c̄) + Sc + Dc ∇2 c̄ −
modeling tools and their application. The paper is struc- ∂t ∂x
(4)
tured as follows. Section 2 provides a general overview ∂(v 0 c 0 ) ∂(w 0 c 0 )
− −
of the related physical problems and air pollution model- ∂y ∂z
ing. The following three sections describe three families
of models: Gaussian, Lagrangian and Eulerian dispersion The right hand side of Eq. (4) describes advection, source
models in detail with their advantages and drawbacks. terms, molecular diffusion and horizontal and vertical turbu-
Finally, Sections 6 and 7 discuss parallel computing and lent fluxes. In the atmosphere, turbulent mixing is several
computational fluid dynamics models for environmental orders of magnitude more efficient than molecular diffu-
modeling. sion, thus the third component of Eq. (4) can usually be
neglected, except in the laminar ground layer.
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Á Leelőssy et al.
∂c̄
= −∇· (v¯
~c̄) + Sc + Dc ∇2 c̄ + ∇· (K ∇c̄), (5)
∂t
∂c̄ ∂ ∂c̄
= −v¯
~∇c̄ + Sc + ∇h · (Kh ∇h c̄) + Kz , (6)
∂t ∂ ∂z
259
Dispersion modeling of air pollutants in the atmosphere: a review
Table 1. Pasquill’s stability classes: very unstable (A), unstable (B), slightly unstable (C), neutral (D), slightly stable (E) and stable (F) boundary
layer. Note: neutral (D) class has to be used for overcast conditions and within one hour after sunrise / before sunset [7].
and a maximum in the lower part of the boundary layer [3]. 2.2.2. Richardson number
In the region above the maximum diffusivity, the height The ratio of the thermal to mechanical turbulence is char-
where vertical turbulent mixing becomes negligible is de- acterized by the gradient Richardson number [8]:
fined as h planetary boundary layer (PBL) height. Neg-
ligible vertical turbulence causes no upward transport of
air pollutants, thus pollution of sources in the PBL will g ∂ρ
−
remain in the boundary layer. Concentration values are ρ0 ∂z
R i = 2 2 , (8)
largely influenced by the volume that is available for the ∂u ∂v
+
dilution of released pollutants in a given period of time; ∂z ∂z
this volume is defined by the PBL height and the advection
velocity.
Intensity of boundary layer turbulence has a significant where ρ0 is the reference density and g is the surface
diurnal and annual variability [4]: PBL height can reach acceleration of gravity. Thermal turbulence (buoyancy)
2000 m or above in convective situations, typically in is described by the numerator of Eq. (8), while a wind
the summer, but can be as low as 10–50 meters on clear shear term is present in the denominator. While buoyancy
nights with low wind speed. The daytime mixed layer can have both positive and negative impact on turbulence
collapses shortly before sunset, when direction of surface intensity depending on the direction of the density gradient,
heat fluxes is reversed and thermal turbulence is ceased the positive wind shear term is always a generator of
(Figure 2). Thermal turbulence driven boundary layers turbulence.
are often referred to as convective boundary layer (CBL), Negative Richardson number values indicate unstable strat-
while in stable boundary layers (SBL), stable thermal ification that develops thermal turbulence, while small pos-
stratification destroys mechanical turbulence. An SBL itive Richardson numbers correspond to stably stratified
keeps pollutants from surface sources close to the ground atmosphere with significant wind shear and mechanical
causing significantly higher concentrations than a CBL, turbulence. At large positive Richardson numbers, thermal
especially during nighttime. stability destroys mechanical turbulence and results in
a stable boundary layer. Typical values of Richardson
number are given in Table 2.
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261
Dispersion modeling of air pollutants in the atmosphere: a review
During the parameterization of wet deposition (or wet scav- network. This reaction network can be interpreted as a set
enging), in-cloud scavenging (rainout) and below-cloud of reaction mechanisms. A reaction mechanism consists of
scavenging (washout) are usually distinguished. However, elementary reactions by which overall chemical change oc-
for a more complete estimation of wet deposition, explicit curs. Chemical reactions can be described and calculated
information about clouds and precipitation rate at all model by a set of ordinary differential equations (ODEs)
levels would be required. Instead of these complex pa-
rameterization schemes [19], the wet deposition is often dci X Y αi
= kn ci n , (13)
estimated by a simple method in chemical transport models. dt n i
The species dependent scavenging coefficient (kw in s−1 )
can take the simple form: where kn is the chemical rate coefficient for the nth reaction
and αni is the order of reaction with respect to chemical
kw = AP B , (12) species i.
Radioactive decay differs from chemical reactions due to
where P is the rate of rainfall (in mm h−1 ) and A and B its nature, because during the radioactive decay the atomic
are constants specific for gas or aerosol particle. In some properties are changed. However, from the mathematical
models A and B vary also as a function of scavenging type point of view this process can be interpreted as a first
(rainout, washout), or in case of aerosol particles as a order chemical reaction:
function of particle radius [20].
dci
= −kci , (14)
dt
2.4. Chemical reactions and radioactive de-
cay The solution of Eq. (14) is a monotonically decreasing
exponential function with time. The radioactive decay
Chemical reactions and transformations (e.g., radioactive constant k is an inherent property of the radionuclides.
decay) of air pollutants can be very complex in the atmo- In models, consecutive decays can be easily taken into
sphere, where thermal and photochemical reactions can account and the solution can be expressed analytically.
simultaneously occur. Photochemical reactions usually In environmental models Eqs. (13)–(14) are included in
produce radicals that have high affinity to react with each the source term (Sc ) of the atmospheric transport equation
other and with other chemical species in the atmosphere. [Eq. (10)]. Eulerian models can easily handle this mean
These radicals can initiate various reactions, and reactions field description by using (quasi-continuous) concentration
in the atmosphere can be described as a complex reaction field.
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p = 1 − e−k∆t , (15)
where k is either the “macroscopic” first order rate con- Figure 4. Schematic figure of a Gaussian plume. The effective stack
height He and the crosswind and vertical deviation of the
stant (reaction rate constant, radioactive decay constant) profile are the key parameters of the model.
or wet/dry deposition constant. In this way microscopic
quantities can be coupled to macroscopic properties.
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Dispersion modeling of air pollutants in the atmosphere: a review
sites [26, 27], environmental protection or agricultural areas equations (PDEs) in the original dispersion problem, which
[28, 29]. For mountain regions, EPA has also developed the is computationally an easy task, and avoids spatial trunca-
Complex Terrain Dispersion Model (CTDM) that provides tion errors and numerical diffusion. The final distribution
tools to estimate concentrations above complex terrain of a large number of particles gives an estimation of the
without the costly simulation of the mesoscale wind field concentration field.
[10]. Computational cost of Lagrangian models is independent
Besides AERMOD, the British ADMS model is also widely of the output grid resolution, therefore this approach is ex-
used for air quality simulations. It provides a range of ceptionally efficient for short-range simulations compared
modules specified for different locations like urban, coastal to gridded computations with very fine resolution. How-
or mountain areas, and is able to calculate deposition and ever, long-range simulations require the calculation of a
radioactive doses [30]. ADMS has become very popular large number of single trajectories that rapidly increases
in Europe for environmental impact studies and urban air the computational cost. Nested models use Lagrangian
quality prediction [31]. For the latter purpose, ADMS- approach near the source and interpolate the concentration
Urban module includes pre-defined emission scenarios and field to an Eulerian grid at a given distance to perform
a chemistry model to calculate interactions between plumes large-scale Eulerian simulation [45, 46].
of several point and line sources in an urban area [32]. The trajectory equation for a single particle is an ordinary
There are several other Gaussian models available like differential equation
CALINE3 for highway air pollution, OCD for coastal areas,
BLP and ISC for industrial sites or ALOHA for accidental d~r
= v~ + v~1 , (17)
and heavy gas releases (see [33] for a detailed list). They dt
are widely used by authorities, environmental protection where ~r is the position of the particle, v~ is the determin-
organizations and industry for impact studies and health istic particle speed (consisting of advection, settling and
risk investigations [34, 35]. Their short runtime allows the buoyancy), while v~1 is the turbulent wind fluctuation vector.
users to make long-term statistical simulations [36, 37] or The turbulent fluctuation is often estimated as a random
detailed sensitivity studies [5, 38], and provide immediate walk, described by the Langevin equation [47]:
first-guess information in case of an accidental release.
s
They are often coupled with GIS software to create an Wt 2σw2
efficient decision support tool for risk management [22, 39]. dwt = − dt + dW . (18)
TL TL
While the earlier industrial incidents in Seveso (Italy) and
Bhopal (India) and other air pollution episodes had been Where wt is the vertical turbulent fluctuation, TL is a La-
concentrated on a local scale, the Chernobyl accident in grangian integration time step, σw is the vertical turbulent
1986 had serious consequences in several countries and velocity fluctuation and dW represents a white noise pro-
the radioactive 131I gas was measured globally [40]. It was cess with mean zero and variance dt . The Lagrangian
clear that the steady-state assumption of Gaussian models timescale TL is a key parameter and is often given ex-
could not handle continental scale dispersion processes, plicitly [48], or computed from velocity fluctuations [14].
however, existing Eulerian and Lagrangian models provided Numerical representation of the white noise process in
precious information in the estimation of the impact of the Eq. (18) requires an efficient random number generator
accident [40, 41]. The fast development of computers and that can significantly increase the computational cost of
NWP (Numerical Weather Prediction) models allowed the model.
researchers to create more and more efficient dispersion
simulations using gridded meteorological data. Eulerian 4.1. Puff models
and Lagrangian models, presented in sections 4 and 5,
are state-of-the-art tools of recent atmospheric dispersion Puff models show similarities with both Gaussian and
simulations [42–44]. Lagrangian dispersion models. They treat the pollution
as a superposition of several clouds, “puffs” with a given
volume, and calculate the trajectories of these puffs. Puff
4. Lagrangian models models separate the model physics by scale: the sub-
puff scale processes are treated with Gaussian approach
Lagrangian models calculate trajectories of air pollutants (Eq. (16) or similar), while above the puff size, Lagrangian
driven by deterministic (wind field and buoyancy) and trajectories are calculated [48]. The result is a Gaussian
stochastic (turbulence) effects. plume transported along a wind-driven trajectory instead of
These trajectories are calculated based on ordinary differ- a straight centerline as in the standard Gaussian approach
ential equations (ODEs) instead of using partial differential (Figure 5). The final concentration field is given as a
264
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265
Dispersion modeling of air pollutants in the atmosphere: a review
explicit implicit
One-step n } → {c n+1 }
{ci,j i,j
n , c n+1 } → {c n+1 }
{ci,j i,j i,j
Multistep n−k
{ci.j n } → {c n+1 }
, . . . , ci,j i,j
n−k
{ci.j n+1
, . . . , ci,j n+1
} → {ci,j }
and a variety of powerful methods and software tools exist boundary conditions, namely, we assume that the concen-
for this purpose. tration is zero at the boundary of the physical domain,
There are several Eulerian models developed and used by which is a good approximation if the boundaries are far
a large number of scientific communities. The GEOS–Chem away from the source.
model is a global three-dimensional dispersion model using
assimilated meteorological observations from the Goddard 5.2. A simple approach: the finite difference
Earth Observing System of the NASA Global Modeling
and Assimilation Office. This model can be used to solve
method
various atmospheric composition problems on global scale In this simple approach, all the derivatives are approxi-
[73]. WRF-Chem is the Weather Research and Forecast- mated by finite differences. The spatial derivatives are dis-
ing (WRF) model coupled with chemical transformations cretized on a grid with uniform rectangles of size ∆x × ∆y.
occurring in the atmosphere. The model takes into ac- We assume that c is sufficiently smooth (differentiable).
count the emission, transport, turbulence and reactions of This is justified by the presence of the diffusion term.
chemical compounds in gas phase and aerosols coupled We use the notation ci,j n
to approximate the values of
to the meteorology. The model can be used for investiga- c(n∆t, xi , yj ) at the n time level and at grid points (xi , yj ).
th
tion of regional-scale air quality problems and cloud-scale As a feasible choice we can use central finite differences
interactions between clouds and chemistry [74]. The Com-
munity Multi-scale Air Quality (CMAQ) modeling system n
ci+1,j n
− ci−1,j n
ci+1,j n
− ci−1,j
has been developed to solve multiple air quality issues, and Kx (20)
2∆x (∆x) 2
such as tropospheric ozone, aerosols and acid deposition.
CMAQ is a multi-platform model that can be used for ei- 2
to approximate the derivatives ∂x∂ and Kx ∂x∂ 2 , respectively in
ther urban or regional scale air quality modeling. For this
the grid point (xi , yj ) on the right hand side of Eq. (20). In
purpose governing equations in the model are expressed in
both cases, the truncation error is O(∆x)2 . Additionally, the
a generalized coordinate system. CMAQ simulates various
approximations of the derivatives should be modified such
chemical and physical processes that are important in tro-
that the boundary condition ci,j n
for all n is incorporated for
pospheric trace gas transformations. The model contains
those indices (i, j) which lie on the boundary. To simulate
three types of modeling components: a meteorological
the time evolution in Eq. (20), we first recognize that
modeling system for the description of atmospheric states
the above procedure results in an ODE system, where
and motions, emission models for man-made and natural
the unknowns are the values ci,j n
with n ∈ 0, ∆t T
. To
emissions and a chemistry-transport modeling system for
approximate it for n = 1, 2, . . . we should apply time
simulation of the chemical reactions [75].
integration, or in other words, we have to use an ODE
To illustrate the concept of Eulerian models, we will present
solver. This can be either explicit or implicit and can
some techniques for a two-dimensional atmospheric trans-
contain one or more time steps.
port equation
Explicit methods are easy to implement and can be calcu-
lated quickly: here using the values {ci,j n
} for all possible
∂c ∂c ∂2 c ∂2 c
= −u + Kx 2 + Ky 2 , u>0 (19) indices i and j one can calculate the values {ci,j n+1
}. It is
∂t ∂x ∂x ∂y
also possible that for the calculation of the values {ci,j n+1
}
on the physical domain Ω. This equation describes a sim- we already use them, which results in a system of equa-
plified situation, where the spread of a pollutant occurs by tions to be solved for these unknowns. These possibilities
advection (wind) and turbulent diffusion. Here we adjust are depicted in Table 3.
the coordinate system to the direction of the wind, which is As an example, we give a finite difference scheme for
assumed to be steady. To have a well-posed problem, we Eq. (20), where second order differences are used for the
need to complete Eq. (19) with initial and boundary condi- spatial approximation and the time integration is executed
tions. In the derivations, we use homogeneous Dirichlet using the so-called Crank–Nicolson method:
266
Á Leelőssy et al.
n
ci,j + ci,j
n+1
n+1/2
ci,j =
2
n+1
ci,j n
− ci,j n+1/2
ci+1,j − 2ci,j
n+1/2
+ ci−1,j
n+1/2
= Kx
∆t (∆x) 2
n+1/2
ci,j+1 − 2ci,j
n+1/2
+ ci,j−1
n+1/2
(21)
+ Ky
(∆y)2
n+1/2 n+1/2
ci+1,j ci−1,j
−u
2∆x
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Dispersion modeling of air pollutants in the atmosphere: a review
268
Á Leelőssy et al.
(22), horizontal turbulent diffusion (23), chemical reactions For numerical applications, such as the dispersion simula-
with emissions of air pollutants (24), deposition (25) and tion of air pollutants, parallelization is usually considered
vertical turbulent diffusion (26) by the following set of on the level of processes and threads that run on dif-
partial differential equations: ferent processing units (processor cores, machines) and
perform different parts of the computation at the same time.
(1) (1)
(1)
∂ci ∂ uci ∂ vci Depending on the memory structure, parallel computing
=− − , (22) systems can be classified as distributed or shared memory
∂t ∂x ∂x
systems. The distinction is fundamental in determining
∂ci
(2)
∂2 c i
(2)
∂2 c i
(2) the type of computation that best fits these systems, i.e.,
= Kx + Ky , (23) which atmospheric dispersion model fits which system.
∂t ∂x 2 ∂y2
The most distributed and heterogeneous form of parallel
∂ci
(3) computing is called grid computing [99, 100], in which
(3) (3)
x ) + Ri x~, c1 , c2 , . . . , cm(3) ,
= Ei (~ (24) regular standalone computers in numbers ranging from a
∂t
few dozen up to several thousand are connected by con-
∂ci
(4) ventional networks or the Internet. There is high commu-
(4) (4)
= −kdry ci − kwet ci , (25) nication latency between computers, therefore in general,
∂t
these systems best fit for computations that do not require
any cooperation (sharing data) between different parts.
(5)
(5) ∂ wci
∂ci ∂2 ci(5) Clusters are another, large family of parallel computing
=− + Kz , (26)
∂t ∂z ∂y2 systems. Clusters are “homogeneous”, consisting of identi-
for i = 1, . . . , m, where m is the number of chemical species, cal computing units, called nodes. A node can be either a
Ei and Ri are emission and reaction terms, respectively. regular desktop computer [101], or a mere computing board
The original system of PDEs is split into five simpler with basic hardware (CPU, RAM, and network interface)
sub-systems, which can be solved one after the other in [102]. Nodes are connected by a dedicated high-speed
each time step in the following way. We assume that the network, and data transfer is managed by specialized soft-
concentration vector (c1 , . . . , cm ) at the beginning of the ware frameworks, e.g. MPI [103] or PVM [104]. Although
time step is known. System (22) is solved by using this clusters have distributed memory, these frameworks enable
vector as an initial condition (starting vector). The obtained applications to see the entire cluster as a shared memory
solution is an initial vector for the next system (23), and system.
so on. The solution of the fifth system is considered as Multicore workstations [105] and the recently developed
an approximation to the concentration vector at the end of technology of using graphics processors (GPUs) for gen-
the time step, i.e, the numerical solution of the full system. eral purpose computation (GPGPU, [106]) are examples
This procedure has a competitive advantage, because the of shared memory systems. GPU computing has been
sub-systems are easier to solve numerically than the orig- successfully applied in atmospheric dispersion modeling
inal system. In special cases one of the sub-problems can [107, 111] as well as in closely related fields [112–116].
be even solved analytically. However, it should be noted Depending on the type of computation, the GPU’s speedup
that the operator splitting may cause inaccuracy in the over a single CPU can be one or two orders of magnitude
solution, since the original model is replaced by a model [117, 118], and accordingly, a single high-end video card
in which the sub-processes take place one after the other, can compete with a smaller cluster of computers.
and this error is called splitting error [96–98]. It is important to note, that theoretically the achievable
speedup using parallel computation, regardless of the num-
ber of parallel processors used, is limited by the ratio of
6. Parallel computing the non-parallel parts of the computation to the entire
run time (Amdahl’s law [119]), whenever the size of the
6.1. Introduction to parallel computation computation is fixed. However, the size of the computa-
tional task is usually scaled up as the parallel performance
The main limitation of all atmospheric dispersion models increases, therefore the speedup tends to increase with
beyond their theoretical capabilities is the computational increasing number of processes (Gustafson’s law [120]). In-
effort needed to calculate predictions with them. There is deed, in practice, we tend to increase system size or model
always a trade-off between speed and accuracy, however, complexity if increased parallel performance is available,
both are requirements for reliable decision support. Natu- because the time allowed for an atmospheric dispersion
rally, the solution to increase computational performance prediction is usually fixed, while the demand for accuracy
is parallelization. keeps increasing.
269
Dispersion modeling of air pollutants in the atmosphere: a review
6.2. Parallelization of atmospheric dispersion fore, grids are not suited well for Eulerian models; low la-
models tency clusters [126–130] and shared memory systems such
as multi-core workstations and GPUs [110–112, 114, 116]
The basic question in parallelization of an atmospheric are the best options. For clusters, communication is coor-
dispersion calculation is how to split the task to smaller dinated by message passing between neighbour nodes; for
parts that fits well to a certain parallel computing system. shared memory systems each thread waits for neighbours
In certain cases, parallelization is not necessary at all to make a local copy of the boundary of the spatial domain
[121]. The simplicity (hence, shortcomings) of Gaussian before updating it in the next iteration. The procedure is
models are reflected in their small computational needs: illustrated in Figure 11. Note, that some clusters (e.g.,
Gaussian models only require simple equation evaluations [102]) feature multidimensional connection topologies be-
for a prediction, since these models employ analytical ap- tween neighbour nodes. Following the same topology for
proximation formulas. Generally, they do not need parallel splitting the spatial domain of computation greatly en-
computation. hances communication efficiency and increases the overall
In Lagrangian models, the computational task is the time- simulation performance.
integration of SDEs or ODEs describing the motion of
particles. Parallelization is based on exploiting the in-
dependence of particle trajectories. Any number of tra- 7. Computational Fluid Dynamics
jectories can be computed independently in parallel, and
communication is required only to distribute tasks and
models
gather results. Such a computation is called an embar-
In urban air pollution problems, source and receptor points
rassingly parallel problem, and fits well to any parallel
are often located within a few hundred meters from each
computing architecture, including grids [122, 123], clusters
other, surrounded by a very complex geometry. NWP
of any size [124, 125], and GPUs [107–109].
models have far too coarse resolution to represent the
Most commonly, implementations follow the master-slave
wind field within an urban area, thus existing Eulerian and
paradigm. The parallel computation consists of three steps:
Lagrangian dispersion models cannot be used.
First, a master thread assigns particles to available com-
As urban air quality has become more and more important
puting units (threads), then each slave thread calculates
part of environmental and health protection, computational
trajectories in parallel, and finally the master collects par-
fluid dynamics (CFD) models have been introduced in
tial results from each slave and calculates a statistical
environmental modeling. CFD tools are flexible, efficient
average to provide the air pollution prediction (see Fig-
general purpose solvers of the Navier–Stokes equation [2]:
ure 10). By repeating these steps multiple times, one can
reduce statistical errors and increase the precision of the ∂~
v 1
prediction. + (~
v ∇)~ ~ + νT ∇2 v~,
v = − ∇p − g (27)
∂t ρ
In Eulerian models, the task is computing numerical so-
lutions of PDEs. Here the common technique used is where v~ is the wind field, ρ is the density, p is the pres-
domain decomposition, where the discretized spatial do- sure, νT is the eddy viscosity and g ~ is the gravitational
main is divided to subdomains and assigned to different acceleration vector. Eq. (27) is very similar to the one
computing units, and time evolution in these subdomains solved in NWP models, however, the coordinate system,
are calculated in parallel. In principle, a functional de- grid, boundary conditions and physical parameterizations
composition is also possible for highly complex models are completely different [59].
exploiting operator-splitting: each processor can calculate Main parts of a CFD model are the mesh generator, the
different operators at the same time. However, in this case solver and the turbulence model. As CFD models are often
the entire domain must be shared between processing units used around complex geometry, a fine grid resolution is
after each iteration, leading to prohibitive communication required to explicitly calculate turbulence up to a very
overhead for distributed memory systems. small scale, which results in extremely high computational
The main issue in domain decomposition is calculation of costs. However, subgrid-scale turbulence still has to be
discretized spatial derivatives on the boundaries of the estimated, which in most cases is assumed to be isotropic.
domains, because it requires information from neighbour- Among the various turbulence models for CFD, the k-ε ap-
ing domains, assigned to different threads. Therefore, proach has become the most popular for both engineering
data must be shared regularly with neighbours in a well- and atmospheric applications [131]. k-ε turbulence model
coordinated fashion, and the time spent with transferring uses the Reynolds-averaged (RANS) approach, solving
information must be significantly less than the time spent time-averaged equations of motion and considering turbu-
with computation, for high efficiency and scalability. There- lent fluctuations as eddy viscosity and diffusivity terms. In
270
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Figure 10. Schematic figure of parallelization in Lagrangian models. Each thread (processors or nodes on clusters and grids, multiprocessors on
GPUs) computes trajectories for a batch of particles, and results are then combined to give a complete dispersion prediction.
Figure 11. Schematic figure of parallelization in Eulerian models. The simulated space is split between processors (nodes on clusters, multi-
processors on GPUs). In each tile, processors alternate between computing time evolution and transferring updated information to
neighbours.
order to estimate these, the k-ε closure introduces two new and its results are often used as a verification dataset for
transport equations for the turbulent kinetic energy and its other models [13, 135].
dissipation rate. However, in the atmosphere, anisotropy CFD-based street canyon models are widely used to pre-
of turbulence can cause large errors in k-ε results [132], dict air quality in urban and industrial areas [59, 134–139].
thus modified atmosphere-oriented turbulence closures are However, several weaknesses were pointed out that made
applied [59, 133]. A state-of-the-art solution for turbulence CFD results less reliable as the scale increased [132, 133].
modeling is Large Eddy Simulation (LES), which filters Although nesting CFD into NWP models is difficult due to
the large scale (anisotropic) and small scale (isotropic) their different coordinates, governing equations and vari-
eddies, and performs direct simulation on the former [134]. ables, [140] presented promising results using WRF and a
Despite its huge computational cost, LES has become a three-dimensional CFD code.
popular tool for planetary boundary layer case studies,
271
Dispersion modeling of air pollutants in the atmosphere: a review
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