Atmospheric Environment Pergamon Press 1973. Vol. 7, pp. 9733977. Printed in Great Britain.

A VECTOR PARTIAL DIFFERENTIAL EQUATION MODEL

FOR AIR POLLUTION

SELMO TAUBER and JERZY TRAU*

Department of Mathematics, Portland State University, Portland, Oregon 97207. U.S.A

(First received 9 October 1972 and infinalform 6 June 1973)

Abstract-A general system of non-linear partial differential equations for the concentrations of
all the components of polluted air is given and rewritten in vector matrix form thus establishing
a general mathematical model for air pollution.

1. INTRODUCTION
IN TAUBER (1972) a vector-matrix model for the global effect of a polluting agent was
established. In TAUBER (1973) the model was refined to be time dependent. In GIB-
BONS (1973) it was shown that the state vector was the solution of a differential equa-
tion. In the present paper we go one step further by establishing a general system
of partial differential equations, model for air pollution. The solution of the system
is a vector of the form given in TAUBER (1972, 1973) and GIBBONS (1973). There is,
however, one difference between the vectors in the preceding papers and the present
one: so far masses of substances were considered. In the present study masses are
replaced by concentrations which are much more convenient as will be seen.

2. MATHEMATICAL NOTATION
Let A, = [a,,~,,.. . , a,] and B, = [b,, b,, . . . , b,] be elements of the n-dimen-
sional real vector space R”, and
n

I-U = i a,> A,.B,= 1 a,b,.

m=l m=l

In particular U, = [l, 1,. . . , 11. We introduce the ring product of the two vectors
A,, and B, defined by the relation

A,, 0 B, = C,, = [a,b, a2bz.. . a,b,]. (1)

Let i, j, k, be the unit vectors of the axes Ox, Oy, Oz ,and V, = (d/dx)i + (LJ/dy)j +
(a/az)k be the classical vector operator, then clearly V: = (a2/dx2) + (a2/dy2) +
(a”/az’), but, V, o V, = [V,]’ = (d’/ax’)i + (d’/ay’)j + (d2’dz2)k. More generally
powers will be denoted as follows:

m=l

i.e. A> is a scalar,

but
[AJb = [at’, up,. . . , a>] E R”.
* Department of Chemistry.
973
974 SELMOTAUBER and JERZY TRAU

3. GENERALIZED DIFFUSION EQUATION

A pollutant is injected into the atmosphere considered to be a moving air mass.
Let V = o,i + uj 4 v,k be the air velocity. Clearly V, ui, u2, and u3 are all functions
of position and time, thus
v = V(t, X, y, z)
the reference system used being Oxq’z. On the other hand let E = Eli + E,j + E,k
be the turbulent or eddy diffusion vector. By a convenient choice of axes E, will
always be the vertical component of E. The index 3 has been deleted for the vectors
V and E since there is no danger of confusion.
Following TAUBER(1972) we consider Msubstances that are present in the atmos-
phere and neglect the non-reacting substances as in GIBBONS(1973). Let there be p
chemical reactions occurring between the n substances A(l), A(2), . . . , A(n). As in
TACJBER (1972) the reactions can be written

f, a(j, @W(@ = i Wj, mfA(m) (2)

tll=l
where
j = 1,2,..., p and a(j, m) . b(,j,
m) = 0.
As mentioned in the Introduction it is more convenient to use the concentrations
C(m) rather than the masses B(m) of the substances A(m). If AM is a small mass of
air containing AB(m) of A(m) then
C(m)= AB(m)/AM. (3)
By taking AM sufficiently small we can consider the concentration to be a function
of position and of time, thus C(m)= C(m,t,x,y,z)_
The general equation gives the partial derivative of C(m)with respect to time as
the sum of three terms:
(i) Corresponding to the turbulent diffusion of A(m)into the moving air mass. In
the general case the term will be
V. [E o V C(m)], (4)
which in the one dimensional case reduces to

and to

if E can be considered a constant.

(ii) Corresponding to the convection movement of the gases at velocity V. The term
will be
- V . [C(m)V] . (3
If the problem is one-dimensional and V is constant this simplifies to - ViX(m)/&
(iii) Corresponding to the velocity of reaction as expressed. in chemical kinetics.
 A Vector Partial Differential Equation Model for Air Pollution 975

In thejth reaction,j = 1,2,. . . , p, the mth component A(m) will have a rate of change
of concentration
k(m,j)C(lp’l,j)C(2)“‘2,j) .*. c(n)+” = k(m, j) fi c(i)“(iJ). (6)
i= 1

The numerical coefficient k(m,j) can be conveniently written k(mj) = A(mj)k(j),

where k(j) is the reaction rate for the jth reaction and
0 if A(m) does not appear in (2)
%,A = 1 if A(m) appears on the right of (2)

[ - I if A(m) appears on the left of (2).

cr(ij) is the reaction order of the jth reaction with respect to A(i), i = 1,2,. . . , n. If
A(i) does not appear in thejth reaction then I = 0, which makes the term in C(i)
equal 1. Since we have p reactions the terms of (6) must be summed over the index
j for the p reactions. We obtain

f: k(m, j) fi C(i)““J. (7)

j= 1

Using (4), (5), and (7) we obtain

at(m)
~ = V3 . [Eo V, . C(m)] - V, . [C(m)V,]
at
(8)
+ j$ k(m, j) fi C(i)““,j’, j = 1,2,. n.
i= 1
Equation (8) is the system of n simultaneous non-linear partial differential equa-
tions describing air pollution in its most general form. We can rewrite the system
(8) by using the method Of DAUBER (1972, 1973) and GIBBONS (1973).
First let
c, = [C(l), C(2), . . . ,C(n)]* (9)
Next we observe that the coefficients k(mj) form a p x II matrix which we can write
as a product of two matrices

where K is a diagonal matrix of elements k(j)

976 SELMO TAUBERand JERZYTRALJ

and L is the matrix elements n(m, j)

(11)

Consider the vector

A,(j) = [Ia& j), 42, j), . . . , dn, j)l, j = 1,2,...,p
and the vector
P, = [CnA”(i),c,A,@‘,. . . ) C?(P)].
The column of the last terms of the system (8) can be written with the help of the
preceding notation
LK P,. (12)
Observing that
c,v = [C(l)V, C(2)V,. . . ,C(n)V]
is not a dot product we can write (8) as a unique vector partial differential equation

$ = V,.[E o V&J - V,.[C,V] + LKP,. (13)

Equations (8 and 13) are equivalent. All other conditions of the problems can be
introduced as boundary conditions.
When all the chemical reactions involved concern only gases there is a condition
on the total order of reaction, namely that
i a(i, j) = 0 or 1.
i=l

4. BOUNDARY CONDITIONS
We consider three kinds of boundary conditions:
(i) Pollutants emitted by a point, such as a plant producing exhaust gases. In this
case we have X(m)/& = f(t) for x = x0, y = y,, z = zO, coordinates of the exhaust
point.
(ii) An area defined by z = z,, and (D), a domain in the plane z = zO, may either
produce or absorb certain pollutants. For example the area of a town produces pol-
lutants due to the presence of humans and animals and oil heating systems. On the
other hand according to Ross (1970a, b) CO can be absorbed by certain organisms
living in the soil. In both cases
X(m)/& = f( t, x, y) for z = z0 and (x, y) E (D).
(iii) A simplified model for the exhaust of gases from cars on given roads assumes
linear emission of pollutants. The corresponding boundary conditions are:
X(m)/& = f(t, A),x = x(L), y = y(i), z = z(A),
i.e. X, y, z are given in parametric form representing a curve which is the idealization
of the road.
 A Vector Partial Differential Equation Model for Air Pollution 911

5. PHYSICAL INTERPRETATION
The system of simultaneous partial di~erential equations (8), or its equivalent vec-
tor-matrix from (13), is a general representation of the transport equation. Turbulent
diffusion may be considered as there is no rectriction on the nature of the flow field.
The advantag of (13) over (8) is that it is very conveniently adaptable to computer
calcuations.
The system depends on the knowledge of V = V(t, x, y, z), i.e. the velocity distribu-
tion of the flow. We are dealing with a dynamical system so that V is a function of
time. The vector E will in general depend on V since we distinguish between longitu-
dinal and transverse turbulent diffusion.
We see that a great deal depends on the knowledge of V, which will be obtained
by direct observations or by adapting a mathematical model for V based on theoreti-
cal considerations. The model for the pollution system will be set up on a computer
and the refinement of the mesh will depend on the information on V and the storage
available in the machine.
The last term of the system of equations comes from chemical kinetics and takes
into consideration the chemical reactions taking place duringthe diffusion process.
In INMAN and INGERSOLL (1971) and INMAN, INGERSOLL and LEVY(1971) a simpli-
fied one-dimensional case has been studied in connection with river pollution and
a one-component study has been sketched for air pollution.
In the present paper we have tried to set up a more general model for air pollution,

REFERENCES
C. (1973) Dynamics of air pollution problems. Submitted to Atmospheric E~~j~o~rne~f.
GIBBONS _I.
INMAN R. E. and INGERSOLL R. B. (1971) Uptake of carbon monoxide by soil fungi. J. Air ~0~~~~. Control
Ass. 21.646647.
INMAN R. E.. INWRSOLL R. B. and LEVYE. A. (1971) Soil: a natural sink for carbon monoxide. Science
172. 1229-1231.
ROSSL. W. (1970a) Simulation of waterway response to pollution dischargs. Simulation 14,95596.
Ross L. W. (1970b) Simulation of air and water pollution dynamics: survey. Simulation14, 165-170.
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